<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216710</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.53503"
                        y3="-2.85306"
                        z3="0.34995"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.87183"
                        y3="1.25389"
                        z3="0.68899"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.61498"
                        y3="1.01935"
                        z3="0.6804"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.61483"
                        y3="1.73338"
                        z3="0.0314"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03546"
                        y3="0.46976"
                        z3="2.0283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.74576"
                        y3="2.03126"
                        z3="0.98284"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.44572"
                        y3="0.89223"
                        z3="2.07969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15095"
                        y3="-0.1517"
                        z3="-0.13436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56849"
                        y3="2.63836"
                        z3="-0.17692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48595"
                        y3="0.09822"
                        z3="-0.04564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.90277"
                        y3="-0.15263"
                        z3="0.49516"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10858"
                        y3="-0.99694"
                        z3="0.44587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71483"
                        y3="-0.41899"
                        z3="-1.44497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.71339"
                        y3="3.24618"
                        z3="-1.29264"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58701"
                        y3="1.65411"
                        z3="-0.76336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.62121"
                        y3="-1.28191"
                        z3="-0.27142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.59868"
                        y3="-2.0790"
                        z3="-0.29727"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.21883"
                        y3="-1.50441"
                        z3="-2.16418"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.00929"
                        y3="-0.83792"
                        z3="-1.68788"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.86694"
                        y3="-1.73256"
                        z3="0.50475"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.17199"
                        y3="-2.35755"
                        z3="-1.60336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.65196"
                        y3="1.61239"
                        z3="-1.06784"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.56554"
                        y3="2.82825"
                        z3="0.22216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1204"
                        y3="-0.62942"
                        z3="2.08192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.58757"
                        y3="0.85558"
                        z3="2.89857"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.46369"
                        y3="1.55028"
                        z3="1.6796"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.29796"
                        y3="2.87072"
                        z3="1.55487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.57891"
                        y3="1.80188"
                        z3="2.70305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.08764"
                        y3="0.10601"
                        z3="2.51801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.15418"
                        y3="3.47921"
                        z3="0.28709"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.54733"
                        y3="0.37031"
                        z3="-1.12232"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.87524"
                        y3="-0.82775"
                        z3="0.01553"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.85434"
                        y3="-0.40346"
                        z3="1.57237"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.49029"
                        y3="0.78501"
                        z3="0.44084"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.48665"
                        y3="-0.8295"
                        z3="1.45154"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.02662"
                        y3="0.23129"
                        z3="-1.9107"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.19208"
                        y3="2.47324"
                        z3="-1.86829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.96342"
                        y3="3.93863"
                        z3="-0.89722"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.33552"
                        y3="3.80566"
                        z3="-2.00048"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.10839"
                        y3="0.89584"
                        z3="-1.39493"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.32297"
                        y3="2.17292"
                        z3="-1.38584"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.13281"
                        y3="1.11787"
                        z3="0.01998"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.92715"
                        y3="-2.1555"
                        z3="-0.35398"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.86447"
                        y3="-1.6909"
                        z3="-3.17846"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.50098"
                        y3="-1.64654"
                        z3="-2.23807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.69977"
                        y3="0.01252"
                        z3="-1.66755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.13137"
                        y3="-0.53008"
                        z3="-2.2654"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.60583"
                        y3="-2.1140"
                        z3="1.49709"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.57498"
                        y3="-0.90839"
                        z3="0.64417"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.39699"
                        y3="-2.53115"
                        z3="-0.02485"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.5630"
                        y3="-3.20026"
                        z3="-2.15943"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.84903"
                        y3="-3.60271"
                        z3="-0.21067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
               </bondArray>
               <formula concise="C19H31NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,18,13,21,11,5,10,7,12,6,4,16,9,8,17,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,17.3,18.3/rA:52ONCCCCCC3CCCC3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2s5;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s1;/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-23810.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=000216710.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">000216710</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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="52">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="52">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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">17 52 4 7 10 4 5 6 8 22 23 7 24 25 9 26 27 28 29 12 13 14 15 30 11 31 32 16 33 34 17 35 18 36 37 38 39 40 41 42 19 20 43 21 21 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3765 0.9873 1.4975 1.4988 1.5008 1.5632 1.5668 1.5473 1.524 1.1065 1.1125 1.5411 1.1038 1.1005 1.5461 1.1101 1.1102 1.1108 1.1056 1.4029 1.4069 1.5315 1.533 1.1249 1.5371 1.1122 1.1109 1.5424 1.1071 1.1078 1.4012 1.0874 1.3962 1.0907 1.0957 1.0947 1.0959 1.0968 1.0947 1.095 1.5343 1.5354 1.1188 1.402 1.3967 1.0905 1.0947 1.0956 1.095 1.0947 1.0955 1.0951 1.0827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">17 4 4 7 4 4 4 5 5 6 2 2 2 3 3 22 3 3 3 7 7 24 3 3 3 9 9 26 2 2 2 5 5 28 3 3 12 6 6 6 14 14 15 2 2 2 11 11 31 10 10 10 16 16 33 8 8 17 8 8 18 9 9 9 37 37 38 9 9 9 40 40 41 11 11 11 19 19 20 1 1 12 13 13 21 16 16 16 45 45 46 16 16 16 48 48 49 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">52 7 10 10 5 6 8 6 8 8 3 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 12 13 13 14 15 30 15 30 30 11 31 32 31 32 32 16 33 34 33 34 34 17 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 19 20 43 20 43 43 12 21 21 21 44 44 45 46 47 46 47 47 48 49 50 49 50 50 18 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">112.1057 104.2455 112.0308 112.6261 103.0859 110.9397 113.9373 109.3637 108.6925 110.4883 109.3798 111.905 106.0833 112.8866 110.0912 106.2276 106.7399 111.2633 111.8263 110.2026 111.0824 105.7898 119.938 108.1783 107.4848 107.2661 107.7123 105.3721 107.9658 106.8001 111.9867 111.0058 112.1052 106.8734 118.8111 122.3449 118.8433 113.9033 112.8541 105.1389 110.3097 107.1308 106.9656 109.3063 107.9419 112.9506 109.2473 110.5675 106.7111 111.9597 109.8154 109.4782 109.76 110.3815 105.2286 118.9913 121.8081 119.1981 121.0418 119.6866 119.2714 111.6178 111.7421 110.8663 108.0617 106.9101 107.4153 111.977 111.0956 111.8341 107.0735 106.9112 107.6851 111.394 109.9724 108.6268 110.2676 108.345 108.147 115.0126 122.2303 122.7572 120.9538 119.6545 119.3917 111.337 111.5237 111.4359 107.4355 107.6199 107.2679 111.5303 111.5878 111.2407 107.5146 107.4418 107.2995 117.4126 121.5475 121.0399</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="149">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">52 52 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 13 13 3 3 12 12 6 6 6 15 15 15 30 30 30 6 6 6 14 14 14 30 30 30 2 2 2 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 35 35 8 8 36 36 11 11 11 20 20 20 43 43 43 11 11 11 19 19 19 43 43 43 1 1 12 12 13 13 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">17 17 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">12 21 3 22 23 3 22 23 5 28 29 5 28 29 11 31 32 11 31 32 2 22 23 2 22 23 2 22 23 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 12 13 12 13 12 13 2 28 29 2 28 29 2 28 29 14 15 30 14 15 30 14 15 30 17 35 17 35 18 36 18 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 33 34 16 33 34 16 33 34 19 20 43 19 20 43 19 20 43 1 21 1 21 21 44 21 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 18 51 18 51 17 51 17 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-179.8723 0.1653 -28.8589 -154.7178 89.8527 93.2088 -32.65 -148.0796 28.5928 -90.8489 152.4792 -93.0816 147.4767 30.8047 168.2304 49.5073 -68.225 -74.6241 166.6528 48.9205 17.6205 142.9138 -98.5707 134.584 -100.1227 18.3927 -99.9723 25.321 143.8364 0.2923 -119.9735 121.967 -117.7813 121.9529 3.8934 121.517 1.2512 -116.8083 71.9698 -164.6896 -51.3634 -174.986 -51.6454 61.6808 -55.3846 67.9559 -178.7179 169.8948 -9.7878 55.5827 -124.0998 -64.4228 115.8947 -17.9505 98.7924 -141.7653 102.9941 -140.263 -20.8207 -140.0947 -23.3518 96.0905 -51.5067 75.2774 -168.4867 -175.2867 -48.5026 67.7333 71.7166 -161.4994 -45.2634 -179.6625 0.9193 0.0313 -179.3869 179.6291 -0.5318 -0.0533 179.7858 70.3817 -50.7549 -170.5469 -57.7169 -178.8535 61.3545 -173.7992 65.0642 -54.7278 -75.2835 165.0447 44.691 53.3877 -66.2841 173.3622 169.5733 49.9014 -70.4522 -176.907 60.9011 -54.1607 -58.9991 178.809 63.7472 58.1508 -64.0411 -179.1028 71.4094 -166.0273 -47.8501 -166.367 -43.8038 74.3734 -50.8225 71.7407 -170.0821 -179.9332 0.029 -0.4996 179.4626 0.0153 -179.9683 -179.8245 0.1919 -178.8496 61.1601 -58.6845 58.7571 -61.2333 178.9222 -59.4224 -179.4128 60.7427 60.3986 -59.8687 -179.6641 -176.3756 63.3572 -56.4383 -58.0745 -178.3418 61.8628 179.8934 -0.1281 -0.0661 179.9124 0.0433 -179.9354 -179.9731 0.0483</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 17766 NPrTT= 88105 LenC2= 15830 LenP2D= 49460.</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= 272 RedAO= T EigKep= 6.06D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 12 out of a maximum of 312</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="150">0.00128 0.00181 0.00252 0.00271 0.00293 0.00308 0.00332 0.00357 0.00555 0.00601 0.00624 0.00844 0.01886 0.01993 0.02003 0.02056 0.02065 0.02069 0.02097 0.02110 0.02134 0.02149 0.02226 0.02524 0.03147 0.03328 0.03474 0.03499 0.03950 0.04405 0.04572 0.04679 0.04693 0.04797 0.04847 0.04917 0.05065 0.05147 0.05289 0.05383 0.05386 0.05406 0.05417 0.05511 0.05533 0.05559 0.05571 0.05605 0.05700 0.05870 0.06047 0.06556 0.07227 0.07979 0.08354 0.08570 0.09032 0.09118 0.09652 0.09849 0.10179 0.12337 0.12706 0.13166 0.13825 0.14448 0.15521 0.15888 0.15953 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16012 0.16033 0.16043 0.16144 0.16193 0.16698 0.16983 0.17524 0.18347 0.18682 0.21554 0.21996 0.22192 0.22595 0.23531 0.23694 0.24566 0.25008 0.25712 0.26319 0.26805 0.27628 0.28306 0.28709 0.28799 0.28951 0.29071 0.29189 0.29285 0.30439 0.30986 0.31254 0.31601 0.31715 0.31958 0.32250 0.32414 0.32489 0.32584 0.32610 0.32639 0.32831 0.32943 0.33180 0.33372 0.33616 0.33787 0.33910 0.34137 0.34165 0.34179 0.34214 0.34243 0.34254 0.34263 0.34274 0.34279 0.34295 0.34632 0.34814 0.35073 0.35340 0.35664 0.38042 0.41557 0.41914 0.44704 0.45229 0.45936 0.47490 0.49375 0.50043</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.00925266D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106610 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000002</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000045 0.000007 0.004210 0.001066</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">-7.306938e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">17 52 4 7 10 4 5 6 8 22 23 7 24 25 9 26 27 28 29 12 13 14 15 30 11 31 32 16 33 34 17 35 18 36 37 38 39 40 41 42 19 20 43 21 21 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4093 0.9893 1.486 1.4901 1.4903 1.5863 1.5894 1.5753 1.5451 1.1002 1.107 1.563 1.1033 1.1053 1.5633 1.1094 1.1113 1.1075 1.1031 1.4188 1.4206 1.5482 1.5505 1.1128 1.5429 1.1055 1.1188 1.5522 1.1094 1.1084 1.4094 1.0949 1.4127 1.0931 1.105 1.1056 1.1064 1.103 1.1071 1.106 1.5487 1.5471 1.1121 1.4156 1.4109 1.0958 1.1062 1.1077 1.1052 1.1064 1.1073 1.1062 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">17 4 4 7 4 4 4 5 5 6 2 2 2 3 3 22 3 3 3 7 7 24 3 3 3 9 9 26 2 2 2 5 5 28 3 3 12 6 6 6 14 14 15 2 2 2 11 11 31 10 10 10 16 16 33 8 8 17 8 8 18 9 9 9 37 37 38 9 9 9 40 40 41 11 11 11 19 19 20 1 1 12 13 13 21 16 16 16 45 45 46 16 16 16 48 48 49 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">52 7 10 10 5 6 8 6 8 8 3 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 12 13 13 14 15 30 15 30 30 11 31 32 31 32 32 16 33 34 33 34 34 17 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 19 20 43 20 43 43 12 21 21 21 44 44 45 46 47 46 47 47 48 49 50 49 50 50 18 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">110.7177 102.2171 115.0292 114.1079 100.971 111.6224 115.0006 108.0198 110.0013 110.6268 108.7608 110.3537 107.4607 115.2316 107.6728 107.0509 105.7225 110.1985 111.5264 110.2338 111.5674 107.6177 122.2027 107.527 105.7976 106.5378 107.7239 106.0601 105.9985 108.5181 111.2145 110.4036 112.8908 107.7579 118.1922 124.0154 117.7768 114.9605 114.1293 103.7033 110.419 106.543 106.1663 111.7433 107.0449 112.8166 109.3451 109.1921 106.4997 114.0514 109.077 108.6638 108.5904 109.8926 106.2766 121.1347 121.1034 117.761 120.9092 120.6522 118.4386 111.3135 111.8996 110.0627 108.1913 107.3559 107.8441 111.939 110.0075 111.3046 107.8364 107.6787 107.9162 112.1882 110.348 107.8079 110.4489 107.8738 108.0168 116.5668 122.5641 120.8691 121.0064 119.6242 119.3695 110.8536 110.4819 111.9955 107.7751 107.6081 107.9635 111.344 110.607 111.2782 107.7182 107.9676 107.7697 118.3023 120.9578 120.7395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">52 52 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 13 13 3 3 12 12 6 6 6 15 15 15 30 30 30 6 6 6 14 14 14 30 30 30 2 2 2 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 35 35 8 8 36 36 11 11 11 20 20 20 43 43 43 11 11 11 19 19 19 43 43 43 1 1 12 12 13 13 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">17 17 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">12 21 3 22 23 3 22 23 5 28 29 5 28 29 11 31 32 11 31 32 2 22 23 2 22 23 2 22 23 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 12 13 12 13 12 13 2 28 29 2 28 29 2 28 29 14 15 30 14 15 30 14 15 30 17 35 17 35 18 36 18 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 33 34 16 33 34 16 33 34 19 20 43 19 20 43 19 20 43 1 21 1 21 21 44 21 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 18 51 18 51 17 51 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">179.8507 -0.0973 -38.9005 -166.2147 77.3912 85.3168 -41.9973 -158.3915 39.6204 -78.9681 162.6695 -85.2093 156.2022 37.8398 162.0609 42.3721 -74.4522 -80.2412 160.07 43.2457 22.1028 146.584 -94.0526 136.6724 -98.8464 20.517 -96.2454 28.2359 147.5993 2.606 -116.4987 124.0427 -114.6374 126.2579 6.7994 124.5229 5.4183 -114.0403 70.761 -165.7569 -52.7492 -179.1047 -55.6227 57.3851 -58.6559 64.8262 177.8339 165.2504 -16.2218 52.0963 -129.3759 -67.163 111.3648 -26.1951 91.1382 -148.1789 92.8862 -149.7805 -29.0976 -147.6054 -30.272 90.4108 -53.2461 75.8166 -169.1439 -177.1824 -48.1198 66.9198 69.3729 -161.5644 -46.5249 178.2211 -1.4133 -0.3998 179.9658 -178.2263 1.7043 0.3072 -179.7622 69.6161 -51.5828 -171.4774 -61.2602 177.5409 57.6463 -176.1263 62.6748 -57.2198 -71.7136 168.413 48.849 59.5979 -60.2755 -179.8395 174.7012 54.8278 -64.7362 174.1965 52.6129 -62.8443 -67.4784 170.938 55.4808 48.6843 -72.8993 171.6435 61.7756 -174.6044 -56.8547 -176.3722 -52.7522 64.9975 -60.5121 63.1079 -179.1424 -179.8045 0.1444 -0.1583 179.7907 0.0428 179.993 -179.8893 0.0609 177.2341 57.8267 -62.5676 53.6706 -65.7368 173.8689 -64.1745 176.4181 56.0239 57.3795 -62.3574 177.8842 -177.9986 62.2644 -57.494 -60.2415 -179.9784 60.2632 -179.8431 -0.0638 0.2111 179.9904 -0.3033 179.9169 179.7464</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.535027"
                                 y3="-2.853064"
                                 z3="0.349945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.871832"
                                 y3="1.253888"
                                 z3="0.688987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.61498"
                                 y3="1.019349"
                                 z3="0.680395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.614827"
                                 y3="1.733381"
                                 z3="0.031403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.035459"
                                 y3="0.469759"
                                 z3="2.028299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.74576"
                                 y3="2.031256"
                                 z3="0.982835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.445724"
                                 y3="0.892233"
                                 z3="2.07969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.150953"
                                 y3="-0.151698"
                                 z3="-0.13436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.568491"
                                 y3="2.638361"
                                 z3="-0.176921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.485953"
                                 y3="0.098222"
                                 z3="-0.045643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.902768"
                                 y3="-0.152632"
                                 z3="0.495163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.10858"
                                 y3="-0.99694"
                                 z3="0.445867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.714833"
                                 y3="-0.418993"
                                 z3="-1.444973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.71339"
                                 y3="3.24618"
                                 z3="-1.292635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.587012"
                                 y3="1.654106"
                                 z3="-0.763357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.621206"
                                 y3="-1.281905"
                                 z3="-0.271416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.598677"
                                 y3="-2.078997"
                                 z3="-0.297274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.218827"
                                 y3="-1.504412"
                                 z3="-2.164181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.009294"
                                 y3="-0.837918"
                                 z3="-1.687883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.866943"
                                 y3="-1.732558"
                                 z3="0.504753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.171991"
                                 y3="-2.357552"
                                 z3="-1.603355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.651958"
                                 y3="1.612389"
                                 z3="-1.067845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.565536"
                                 y3="2.828251"
                                 z3="0.222161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.120399"
                                 y3="-0.629422"
                                 z3="2.08192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.587568"
                                 y3="0.855575"
                                 z3="2.898569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.463693"
                                 y3="1.550276"
                                 z3="1.679599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.297957"
                                 y3="2.870717"
                                 z3="1.554874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.578914"
                                 y3="1.801878"
                                 z3="2.703054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.087644"
                                 y3="0.106013"
                                 z3="2.518014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.15418"
                                 y3="3.479209"
                                 z3="0.287088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.547327"
                                 y3="0.370311"
                                 z3="-1.12232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.875238"
                                 y3="-0.827752"
                                 z3="0.015525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.854342"
                                 y3="-0.403461"
                                 z3="1.572373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.490294"
                                 y3="0.785009"
                                 z3="0.440837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.486646"
                                 y3="-0.829497"
                                 z3="1.451538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.026622"
                                 y3="0.231286"
                                 z3="-1.910701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.192079"
                                 y3="2.473235"
                                 z3="-1.868286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.963415"
                                 y3="3.938627"
                                 z3="-0.897219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.335515"
                                 y3="3.805656"
                                 z3="-2.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.108393"
                                 y3="0.895843"
                                 z3="-1.394932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.322972"
                                 y3="2.17292"
                                 z3="-1.385843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.13281"
                                 y3="1.117866"
                                 z3="0.019983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.927148"
                                 y3="-2.155496"
                                 z3="-0.353978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.864466"
                                 y3="-1.690895"
                                 z3="-3.178457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.500979"
                                 y3="-1.646539"
                                 z3="-2.23807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.699771"
                                 y3="0.012521"
                                 z3="-1.667553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.131371"
                                 y3="-0.530078"
                                 z3="-2.265404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.605833"
                                 y3="-2.114001"
                                 z3="1.49709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.574984"
                                 y3="-0.908386"
                                 z3="0.64417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.396989"
                                 y3="-2.531152"
                                 z3="-0.024845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.562997"
                                 y3="-3.20026"
                                 z3="-2.159431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.84903"
                                 y3="-3.60271"
                                 z3="-0.210666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                        </bondArray>
                        <formula concise="C19H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,18,13,21,11,5,10,7,12,6,4,16,9,8,17,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,17.3,18.3/rA:52ONCCCCCC3CCCC3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2s5;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4118213 0.1805573 0.1531780</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.90513 -9.90426 -9.90230 -9.90211 -9.90182 -9.89293 -9.89132 -9.89101 -9.89007 -9.88463 -9.88263 -9.87375 -9.86937 -9.86904 -9.86851 -9.86116 -0.97931 -0.83351 -0.78293 -0.74087 -0.72357 -0.70276 -0.67671 -0.67236 -0.64637 -0.64065 -0.60764 -0.60699 -0.59250 -0.57262 -0.55704 -0.54800 -0.51739 -0.50162 -0.49279 -0.48880 -0.46624 -0.44534 -0.43021 -0.42220 -0.41277 -0.40361 -0.39889 -0.39374 -0.38526 -0.37924 -0.37304 -0.36745 -0.36603 -0.36137 -0.35423 -0.34407 -0.34018 -0.33506 -0.32771 -0.32378 -0.31921 -0.31440 -0.31355 -0.30996 -0.30201 -0.29632 -0.29411 -0.29123 -0.28366 -0.27508 -0.27297 -0.26929 -0.26819 -0.26215 -0.25611 -0.25337 -0.21427 -0.19396 -0.15203</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.03689 -0.01885 0.03379 0.06630 0.07800 0.08612 0.09066 0.09438 0.10093 0.10526 0.11284 0.11694 0.11918 0.12190 0.12256 0.12538 0.13214 0.13966 0.14196 0.14398 0.14743 0.15128 0.15373 0.15525 0.16112 0.16423 0.17250 0.17392 0.17945 0.17972 0.18188 0.19191 0.19495 0.19656 0.19876 0.20442 0.21023 0.21301 0.21757 0.22363 0.22849 0.23006 0.23603 0.23850 0.24401 0.25070 0.25330 0.25779 0.26498 0.27352 0.27590 0.28328 0.28430 0.29422 0.29534 0.30375 0.30594 0.31792 0.32015 0.32507 0.32871 0.33190 0.33490 0.34678 0.34753 0.35308 0.35603 0.36263 0.36752 0.37395 0.37851 0.38725 0.38883 0.39690 0.39838 0.40430 0.40646 0.40989 0.41558 0.42544 0.43601 0.44193 0.44632 0.45479 0.46569 0.46943 0.47702 0.48121 0.49257 0.49624 0.50065 0.50486 0.51191 0.52882 0.53660 0.53845 0.54735 0.55524 0.57340 0.58490 0.59266 0.61071 0.61435 0.64028 0.64602 0.66476 0.66846 0.69536 0.69806 0.71484 0.71908 0.72979 0.73823 0.75695 0.79333 0.80854 0.82212 0.84515 0.86459 0.88140 0.89585 0.91003 0.92585 0.93307 0.94840 0.96112 0.96775 0.97747 0.98021 0.99588 1.00437 1.01932 1.02396 1.03636 1.04756 1.04850 1.06232 1.06647 1.07256 1.09322 1.10169 1.11443 1.11872 1.12557 1.13435 1.14701 1.15355 1.16633 1.17417 1.17768 1.18720 1.20793 1.21929 1.24015 1.24509 1.26425 1.28118 1.30103 1.31863 1.34135 1.35341 1.35878 1.37903 1.41258 1.42487 1.47912 1.51473 1.53595 1.57097 1.65221 1.73879 22.34535 22.50296 22.53186 22.54922 22.56494 22.59368 22.61285 22.64730 22.65054 22.65523 22.67183 22.68505 22.68742 22.70409 22.70784 22.72677 22.73096 22.76483 22.81141 31.59127 41.52657</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  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">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0014 -1.5462 -0.9794</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0863</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.8847 -124.2631 -126.5239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3764 2.5539 5.8181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.6608 3.9608 1.7000 2.3764 2.5539 5.8181</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-90.2908 -69.4186 33.9497 -72.8530 -41.3048 -5.0674 -24.2983 -13.6970 -8.8418 -22.3730</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6926.5140 -2298.8586 -1270.0319 465.3148 -117.2147 513.0421 -59.0672 -139.4052 -106.0953 -1412.8662 -1378.0907 -614.3811 22.9660 16.8181 119.1586</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.292319"
                                 y3="-3.092145"
                                 z3="0.237715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.892619"
                                 y3="1.308287"
                                 z3="0.725563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.587378"
                                 y3="1.016034"
                                 z3="0.655361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.653207"
                                 y3="1.827947"
                                 z3="0.091475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.007087"
                                 y3="0.466725"
                                 z3="2.023192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.796601"
                                 y3="1.966376"
                                 z3="0.996299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.449677"
                                 y3="1.059413"
                                 z3="2.126395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.053464"
                                 y3="-0.161922"
                                 z3="-0.22921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.638942"
                                 y3="2.673973"
                                 z3="-0.114357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.492425"
                                 y3="0.119324"
                                 z3="0.056449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.963626"
                                 y3="-0.088899"
                                 z3="0.47217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.930956"
                                 y3="-1.120938"
                                 z3="0.339432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.681286"
                                 y3="-0.329794"
                                 z3="-1.589907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.814277"
                                 y3="3.490115"
                                 z3="-1.139391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.637333"
                                 y3="1.739259"
                                 z3="-0.844798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.599062"
                                 y3="-1.392351"
                                 z3="-0.081538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.42404"
                                 y3="-2.199476"
                                 z3="-0.422162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.176274"
                                 y3="-1.413382"
                                 z3="-2.349263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.63393"
                                 y3="-1.414181"
                                 z3="-1.629678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.022409"
                                 y3="-1.583572"
                                 z3="0.493934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.054589"
                                 y3="-2.359153"
                                 z3="-1.77933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.754896"
                                 y3="1.828022"
                                 z3="-1.004061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.535925"
                                 y3="2.882599"
                                 z3="0.406643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.047851"
                                 y3="-0.635658"
                                 z3="2.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.617142"
                                 y3="0.764524"
                                 z3="2.885315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.512637"
                                 y3="1.387196"
                                 z3="1.61483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.383454"
                                 y3="2.754921"
                                 z3="1.661531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.432243"
                                 y3="2.025988"
                                 z3="2.666776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.151202"
                                 y3="0.391526"
                                 z3="2.654156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.257172"
                                 y3="3.406928"
                                 z3="0.450429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.441856"
                                 y3="0.300687"
                                 z3="-1.03291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.91913"
                                 y3="-0.821963"
                                 z3="0.248808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.028492"
                                 y3="-0.10651"
                                 z3="1.579491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.553635"
                                 y3="0.788837"
                                 z3="0.140326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.252524"
                                 y3="-1.044572"
                                 z3="1.383273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.004636"
                                 y3="0.379151"
                                 z3="-2.074153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.218674"
                                 y3="2.828282"
                                 z3="-1.793779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.124095"
                                 y3="4.197431"
                                 z3="-0.643764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.490484"
                                 y3="4.076028"
                                 z3="-1.790144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.122825"
                                 y3="1.028122"
                                 z3="-1.512822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.335893"
                                 y3="2.338178"
                                 z3="-1.460455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.236758"
                                 y3="1.150717"
                                 z3="-0.125348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.973196"
                                 y3="-2.246644"
                                 z3="0.257851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.875457"
                                 y3="-1.522547"
                                 z3="-3.397344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.134759"
                                 y3="-2.328574"
                                 z3="-1.999427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.194938"
                                 y3="-0.541169"
                                 z3="-2.017081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.619231"
                                 y3="-1.388661"
                                 z3="-2.066977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.009902"
                                 y3="-1.606032"
                                 z3="1.599999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.684106"
                                 y3="-0.752616"
                                 z3="0.181204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.475547"
                                 y3="-2.528024"
                                 z3="0.138556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.437644"
                                 y3="-3.198731"
                                 z3="-2.373821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.586696"
                                 y3="-3.811076"
                                 z3="-0.374754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                        </bondArray>
                        <formula concise="C19H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,18,13,21,11,5,10,7,12,6,4,16,9,8,17,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,17.3,18.3/rA:52ONCCCCCC3CCCC3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2s5;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3857506 0.1838224 0.1509867</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= 262 262 263 264 264 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 17766 NPrTT= 88105 LenC2= 15792 LenP2D= 49203.</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= 272 RedAO= T EigKep= 6.37D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 260 262 262 263 263 MxSgAt= 52 MxSgA2= 52.</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">-870.855484128604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.008571030064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153086901460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.339472875456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330901845392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.340361315268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000888439813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360003815186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019642499917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360520014001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000516198816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360549369390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029355389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360555953685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006584296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360176867595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000379086091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360178011528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001143933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360177920888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360178151354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360178160176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360178161770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360178161943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.360178161915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-871.360178162</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.674441936504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.599729695432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.073627147763e+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=699679698.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243870 IEndB=      243870 NGot=   939524096 MDV=   250017471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017471 LenY=   249943046</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=  37128 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">-3.93995377e-01 -6.08305165e-01 -3.85306712e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">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">-0.017913946 -0.015631386 0.011107898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382541 -0.014078377 -0.011539066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002089607 0.001075196 0.000350742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008040772 0.012740715 0.004482442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000942578 -0.005868610 0.006275603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006150359 0.005648813 0.009154065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008608808 0.012116354 0.003902661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004400503 0.003409746 0.000466900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006312969 0.006476166 0.004752089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004662839 0.011056097 0.003844586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667243 -0.003295595 -0.002364523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541245 -0.001330470 -0.005084226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005250451 0.004509134 -0.003285223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025335 0.004069981 -0.002602921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109756 -0.002717643 -0.004022432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000948218 -0.003093401 0.004182603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126663 0.002790754 0.004091751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003481449 -0.002395567 -0.011378765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002410683 -0.001152384 -0.002413563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042083 -0.003733385 -0.000979306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509484 0.002506711 0.000260455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005820936 0.002655940 0.006635010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003692756 -0.003835166 0.000284925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469970 0.000042302 -0.002531964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001909331 0.003037492 0.002012144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000622681 0.000396336 -0.000370808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001863188 -0.000799494 0.000612190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849902 -0.001996872 0.000845099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000408546 0.001849904 -0.002517128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003955600 -0.005706575 -0.002302042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748575 0.000798561 0.004571782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893244 -0.003826847 0.001151918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719328 -0.002273940 0.000275577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000957387 0.000448015 -0.002361346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796695 -0.000805664 0.003777963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081702 -0.002573406 -0.002825207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002121204 -0.004008178 -0.002612641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004377731 0.004736977 0.001826524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004906149 0.003045026 -0.004024155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431546 -0.001725836 -0.002200021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052732 0.005143173 -0.004237922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003756197 -0.002370636 0.005177663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002241941 0.003674061 0.000644484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345343 -0.000568314 -0.003554223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003041129 -0.005841304 -0.003666019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004763261 0.005600785 0.002087615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004901616 0.001444058 -0.004608376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299412 -0.002303278 0.006920599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771601 0.006761884 0.000326878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003922531 -0.005618824 -0.003752726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985420 -0.007780556 -0.004350687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422247 -0.000702475 -0.000436876</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017913946</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004722892</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">-871.372289519783</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372300003306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010483523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372299981406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372300022145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372300024074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372300024816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372300024860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-871.372300025</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.666680269965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.560447030706e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.054437435439e+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=699679698.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243870 IEndB=      243870 NGot=   939524096 MDV=   250017471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017471 LenY=   249943046</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=  37128 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="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.790976 -13.975748 -9.966012 -9.913021 -9.912669 -9.908486 -9.908220 -9.907330 -9.905931 -9.904450 -9.896107 -9.896029 -9.895750 -9.893790 -9.888747 -9.885385 -9.876608 -9.874502 -9.873807 -9.873665 -9.867113 -0.967780 -0.838016 -0.776294 -0.733699 -0.719637 -0.698312 -0.672748 -0.669673 -0.643558 -0.640166 -0.604550 -0.603667 -0.591460 -0.570255 -0.557338 -0.544683 -0.513870 -0.501857 -0.490521 -0.486219 -0.462567 -0.444137 -0.431096 -0.419053 -0.412837 -0.401592 -0.397134 -0.392822 -0.383588 -0.375432 -0.370696 -0.369293 -0.362968 -0.357035 -0.352061 -0.341556 -0.336989 -0.334988 -0.327319 -0.324454 -0.319201 -0.314785 -0.311008 -0.308440 -0.302739 -0.298092 -0.292847 -0.290036 -0.285056 -0.277573 -0.273972 -0.269248 -0.268415 -0.264837 -0.259836 -0.254690 -0.214762 -0.195411 -0.153627 -0.039068 -0.023615 0.032932 0.064861 0.075185 0.086098 0.088886 0.089980 0.101711 0.103002 0.112281 0.113522 0.115184 0.120424 0.122905 0.128443 0.129637 0.138393 0.141410 0.142958 0.146643 0.147168 0.150374 0.156755 0.157251 0.162553 0.163386 0.167354 0.171483 0.173923 0.178663 0.183431 0.188684 0.189364 0.193598 0.199139 0.205646 0.208026 0.214111 0.215712 0.220791 0.228558 0.228815 0.231434 0.238864 0.242240 0.250029 0.252875 0.257190 0.266804 0.272621 0.273644 0.279383 0.283883 0.291395 0.297549 0.302671 0.308432 0.311176 0.319306 0.324770 0.329664 0.334196 0.340245 0.343218 0.348906 0.355291 0.357909 0.361368 0.364582 0.375125 0.378761 0.383285 0.387886 0.390276 0.393126 0.398507 0.401684 0.410190 0.416106 0.426026 0.430795 0.437697 0.439447 0.454380 0.460887 0.472661 0.475711 0.480754 0.485438 0.498605 0.502096 0.504829 0.507124 0.524507 0.531841 0.537743 0.540016 0.568255 0.578557 0.594649 0.600161 0.610805 0.625309 0.633488 0.652899 0.661883 0.676873 0.697099 0.703497 0.711398 0.725398 0.733909 0.758390 0.772544 0.806040 0.824716 0.845071 0.864064 0.876814 0.893513 0.899803 0.915409 0.931571 0.940469 0.959966 0.963108 0.969602 0.977279 0.993069 1.012000 1.014907 1.020641 1.024902 1.042663 1.046670 1.047792 1.060531 1.074466 1.078982 1.095669 1.103736 1.111647 1.115490 1.129060 1.136100 1.143768 1.149636 1.162700 1.167806 1.172331 1.198825 1.215906 1.226608 1.238691 1.248966 1.260234 1.280623 1.296107 1.321153 1.329258 1.343403 1.352149 1.393136 1.417295 1.479591 1.497947 1.520583 1.564485 1.647128 1.734818 22.337348 22.498557 22.532474 22.546924 22.563992 22.585735 22.611070 22.634767 22.642767 22.648676 22.658295 22.675658 22.680565 22.689778 22.703679 22.708876 22.721355 22.751724 22.793105 31.585757 41.522265</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.116990 22.048462 15.956529 15.955343 15.958899 15.955478 15.957359 15.954847 15.956285 15.957970 15.960095 15.954017 15.952972 15.960271 15.957468 15.956621 15.957055 15.956850 15.957218 15.957177 15.956830 2.580899 1.635425 1.525748 1.391511 1.342933 1.444823 1.641532 1.574689 1.463323 1.474803 1.337088 1.347390 1.441152 1.484309 1.462940 1.568981 1.462342 1.424599 1.333684 1.230632 1.207468 1.437728 1.085856 1.258028 1.132680 1.069118 0.960489 1.071880 1.218351 1.037505 1.091713 1.128593 1.031694 1.168729 1.221139 1.243412 1.458538 1.210946 1.019549 1.285636 1.133662 1.212217 1.347598 1.227525 1.480376 1.362992 1.264131 1.359341 1.336683 1.329531 1.327839 1.285469 1.186146 1.323572 1.350187 1.309691 1.254957 1.621226 1.768277 1.393765 1.614699 1.469691 1.087087 1.180653 1.217793 1.130158 1.437261 1.345494 1.118289 1.327447 1.217089 1.140434 1.311345 1.104052 1.087344 1.092314 1.264313 1.091258 1.153773 1.211535 1.229150 1.265542 1.202105 1.445331 1.190071 1.207567 1.277049 1.134065 1.185587 1.232217 1.278209 1.265989 1.217809 1.331668 1.266886 1.119472 1.293931 1.264875 1.258896 1.310487 1.312615 1.372505 1.358827 1.412409 1.406738 1.343769 1.449025 1.443624 1.369166 1.364226 1.497329 1.582447 1.564349 1.517415 1.518765 1.552932 1.454297 1.673714 1.521389 1.424203 1.442973 1.431841 1.607622 1.368754 1.560732 1.588947 1.666878 1.799661 1.589585 1.788983 1.744055 1.986654 2.045299 1.871372 1.852327 2.123912 2.172477 1.723181 2.361863 2.177130 2.252467 1.968418 2.196047 2.176088 2.134938 1.993908 2.128154 2.228926 2.243852 2.077328 2.085818 2.242838 1.991382 1.998540 2.103600 1.942761 1.897373 1.986780 1.909564 1.929195 2.091366 1.799291 2.910669 2.289013 2.038703 2.060290 2.224305 2.312384 2.141552 2.357571 2.348016 2.374945 2.044742 2.429384 2.348444 2.363777 2.881117 2.847851 2.804446 2.785309 2.831155 2.847214 2.756720 2.837226 3.017872 3.026045 2.993522 2.909971 2.980604 2.997566 2.884956 2.771276 2.883215 2.875755 2.878451 2.889355 2.737828 2.943476 2.673474 2.835252 2.727720 2.653695 2.779264 2.712996 2.718060 2.612579 2.659701 2.621330 2.636133 2.746190 2.658160 2.659610 2.795046 2.690529 2.764278 2.733545 2.733454 2.680255 2.851461 2.778768 2.930130 2.774124 2.820283 2.950641 3.080928 3.019392 2.975435 3.251303 4.014995 5.031089 57.406826 57.413907 57.416394 57.406269 57.408334 57.406291 57.407320 57.396801 57.398353 57.400813 57.393705 57.385782 57.395993 57.382915 57.384396 57.387353 57.398176 57.393234 57.383286 80.069908 105.845455</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.666680269965D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6646.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T02:41:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="272">1.13226 0.85948 0.94594 0.89047 1.17777 1.10102 1.19492 0.40083 0.30773 0.42411 1.15954 0.83065 0.84110 0.77987 1.03739 1.05654 0.87840 0.22452 0.22388 0.02498 1.17434 0.81381 0.72322 0.55259 0.87626 0.86127 0.85529 -0.00143 -0.09334 -0.05700 1.17435 0.81397 0.72718 0.70289 0.79971 0.91516 0.91117 0.09741 0.21737 0.17873 1.17429 0.81408 0.72289 0.66713 0.87058 0.92422 0.87241 0.10548 0.25604 0.15805 1.17433 0.81405 0.72435 0.66052 0.88512 0.88435 0.88021 0.16590 0.19815 0.19125 1.17434 0.81411 0.73154 0.64516 0.87931 0.93306 0.81766 0.10964 0.22271 0.10442 1.17441 0.81376 0.75710 0.40941 0.82961 0.85399 0.90248 -0.00684 -0.05736 -0.19355 1.17434 0.81413 0.72516 0.53884 0.86755 0.87961 0.86244 0.04663 0.08549 0.02141 1.17436 0.81410 0.73238 0.63973 0.87970 0.85288 0.88900 0.08406 0.14602 0.15555 1.17430 0.81412 0.72426 0.62929 0.86983 0.89764 0.89320 0.10532 0.13001 0.15953 1.17426 0.81395 0.74490 0.54017 0.86420 0.87449 0.92368 0.19920 0.15213 0.25013 1.17429 0.81397 0.74529 0.54704 0.86437 0.88391 0.90173 0.20163 0.18243 0.12006 1.17422 0.81425 0.72589 0.69908 0.91131 0.91659 0.89563 0.16344 0.22118 0.18803 1.17422 0.81426 0.72584 0.69296 0.89878 0.90684 0.91674 0.19985 0.16246 0.22361 1.17433 0.81420 0.72445 0.53659 0.87533 0.88208 0.85414 0.03585 0.10149 0.00458 1.17443 0.81389 0.77716 0.31015 0.78604 0.85090 0.91075 0.10033 0.04487 -0.05756 1.17438 0.81405 0.75356 0.52427 0.83136 0.86937 0.92059 0.12063 0.07417 0.15732 1.17424 0.81431 0.72746 0.68048 0.91812 0.91698 0.88346 0.23079 0.22242 0.15317 1.17424 0.81428 0.72694 0.68685 0.89012 0.91773 0.90899 0.17581 0.22665 0.21197 1.17427 0.81411 0.74219 0.54785 0.87099 0.89716 0.89282 0.20721 0.21273 0.09516 0.51935 0.27897 0.51585 0.26416 0.51597 0.24044 0.51750 0.24794 0.51626 0.27478 0.51562 0.26733 0.51614 0.26169 0.51613 0.27422 0.51299 0.30282 0.51692 0.28022 0.51662 0.28481 0.51689 0.29102 0.51132 0.27872 0.51609 0.20937 0.52052 0.26721 0.51857 0.25699 0.51753 0.27247 0.51555 0.26908 0.51418 0.24196 0.51703 0.27221 0.51670 0.26498 0.51389 0.29978 0.51945 0.25428 0.51580 0.27006 0.51431 0.27371 0.51754 0.26747 0.51646 0.26728 0.51487 0.27267 0.51602 0.27084 0.51909 0.25163 0.48539 0.16050</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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">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="52">-0.434526 -0.056866 0.295002 -0.537934 -0.565173 -0.578230 -0.431962 0.516980 -0.015596 -0.367782 -0.397501 -0.537119 -0.434735 -0.709617 -0.715570 -0.003041 0.289034 -0.239682 -0.721423 -0.733576 -0.454502 0.201677 0.219991 0.243594 0.234559 0.208960 0.217043 0.222171 0.209647 0.184194 0.202862 0.198566 0.192088 0.209954 0.274540 0.212276 0.224436 0.209999 0.215368 0.243860 0.210755 0.218317 0.186331 0.226265 0.214141 0.211979 0.214996 0.216261 0.212461 0.213139 0.229282 0.354102</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        id="a42"
                        x3="-4.23675772"
                        y3="1.15071662"
                        z3="-0.12534757"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.97319629"
                        y3="-2.24664362"
                        z3="0.25785143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.87545694"
                        y3="-1.52254739"
                        z3="-3.39734377"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.13475884"
                        y3="-2.32857387"
                        z3="-1.99942706"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.19493759"
                        y3="-0.54116941"
                        z3="-2.01708098"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.6192309"
                        y3="-1.38866095"
                        z3="-2.06697702"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.00990218"
                        y3="-1.60603191"
                        z3="1.59999912"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.68410562"
                        y3="-0.75261561"
                        z3="0.18120382"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.4755472"
                        y3="-2.52802447"
                        z3="0.13855598"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.43764436"
                        y3="-3.19873147"
                        z3="-2.37382093"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.58669628"
                        y3="-3.81107579"
                        z3="-0.37475357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,18,13,21,11,5,10,7,12,6,4,16,9,8,17,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,17.3,18.3/rA:52ONCCCCCC3CCCC3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2s5;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216710</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H31NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.29232"
                        y3="-3.09214"
                        z3="0.23772"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.89262"
                        y3="1.30829"
                        z3="0.72556"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58738"
                        y3="1.01603"
                        z3="0.65536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.65321"
                        y3="1.82795"
                        z3="0.09148"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00709"
                        y3="0.46673"
                        z3="2.02319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7966"
                        y3="1.96638"
                        z3="0.9963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.44968"
                        y3="1.05941"
                        z3="2.1264"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.05346"
                        y3="-0.16192"
                        z3="-0.22921"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63894"
                        y3="2.67397"
                        z3="-0.11436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.49243"
                        y3="0.11932"
                        z3="0.05645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96363"
                        y3="-0.0889"
                        z3="0.47217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.93096"
                        y3="-1.12094"
                        z3="0.33943"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.68129"
                        y3="-0.32979"
                        z3="-1.58991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.81428"
                        y3="3.49012"
                        z3="-1.13939"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.63733"
                        y3="1.73926"
                        z3="-0.8448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.59906"
                        y3="-1.39235"
                        z3="-0.08154"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.42404"
                        y3="-2.19948"
                        z3="-0.42216"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.17627"
                        y3="-1.41338"
                        z3="-2.34926"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.63393"
                        y3="-1.41418"
                        z3="-1.62968"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.02241"
                        y3="-1.58357"
                        z3="0.49393"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.05459"
                        y3="-2.35915"
                        z3="-1.77933"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7549"
                        y3="1.82802"
                        z3="-1.00406"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.53593"
                        y3="2.8826"
                        z3="0.40664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.04785"
                        y3="-0.63566"
                        z3="2.0054"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.61714"
                        y3="0.76452"
                        z3="2.88532"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.51264"
                        y3="1.3872"
                        z3="1.61483"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.38345"
                        y3="2.75492"
                        z3="1.66153"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.43224"
                        y3="2.02599"
                        z3="2.66678"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1512"
                        y3="0.39153"
                        z3="2.65416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.25717"
                        y3="3.40693"
                        z3="0.45043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44186"
                        y3="0.30069"
                        z3="-1.03291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.91913"
                        y3="-0.82196"
                        z3="0.24881"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02849"
                        y3="-0.10651"
                        z3="1.57949"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.55363"
                        y3="0.78884"
                        z3="0.14033"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.25252"
                        y3="-1.04457"
                        z3="1.38327"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.00464"
                        y3="0.37915"
                        z3="-2.07415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.21867"
                        y3="2.82828"
                        z3="-1.79378"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.1241"
                        y3="4.19743"
                        z3="-0.64376"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.49048"
                        y3="4.07603"
                        z3="-1.79014"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.12283"
                        y3="1.02812"
                        z3="-1.51282"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.33589"
                        y3="2.33818"
                        z3="-1.46046"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.23676"
                        y3="1.15072"
                        z3="-0.12535"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.9732"
                        y3="-2.24664"
                        z3="0.25785"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.87546"
                        y3="-1.52255"
                        z3="-3.39734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.13476"
                        y3="-2.32857"
                        z3="-1.99943"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.19494"
                        y3="-0.54117"
                        z3="-2.01708"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.61923"
                        y3="-1.38866"
                        z3="-2.06698"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.0099"
                        y3="-1.60603"
                        z3="1.6000"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.68411"
                        y3="-0.75262"
                        z3="0.1812"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.47555"
                        y3="-2.52802"
                        z3="0.13856"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.43764"
                        y3="-3.19873"
                        z3="-2.37382"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.5867"
                        y3="-3.81108"
                        z3="-0.37475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
               </bondArray>
               <formula concise="C19H31NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,18,13,21,11,5,10,7,12,6,4,16,9,8,17,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,17.3,18.3/rA:52ONCCCCCC3CCCC3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2s5;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s1;/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-18214.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=000216710-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216710</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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="52">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="52">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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000396 0.000101 0.077203 0.024042</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">-2.423437e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1767.9692805862</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C19H31NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.842573"
                                 y3="3.403655"
                                 z3="1.594934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.485456"
                                 y3="-1.684731"
                                 z3="0.230424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.90037"
                                 y3="-1.008582"
                                 z3="0.532724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.133232"
                                 y3="-1.798142"
                                 z3="-0.375286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.126827"
                                 y3="-0.98474"
                                 z3="1.920944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.23557"
                                 y3="-1.820273"
                                 z3="0.732736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.188984"
                                 y3="-1.795117"
                                 z3="1.686579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2045"
                                 y3="0.434623"
                                 z3="0.072348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.263749"
                                 y3="-2.031267"
                                 z3="-0.425763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.243708"
                                 y3="-0.457896"
                                 z3="-0.145132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.752734"
                                 y3="-0.609358"
                                 z3="0.138618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.854951"
                                 y3="1.305925"
                                 z3="0.983833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.899711"
                                 y3="0.937093"
                                 z3="-1.221029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.669822"
                                 y3="-2.625175"
                                 z3="-1.726293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.123821"
                                 y3="-0.781407"
                                 z3="-0.745365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.574274"
                                 y3="0.685986"
                                 z3="-0.099108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.195291"
                                 y3="2.623239"
                                 z3="0.616066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.240862"
                                 y3="2.258803"
                                 z3="-1.585032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.509228"
                                 y3="1.157623"
                                 z3="-1.572796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.043923"
                                 y3="0.478722"
                                 z3="0.337727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.89442"
                                 y3="3.117357"
                                 z3="-0.675917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.159985"
                                 y3="-1.490825"
                                 z3="-1.431402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.150879"
                                 y3="-2.867848"
                                 z3="-0.355605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.110614"
                                 y3="0.054039"
                                 z3="2.206928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.735616"
                                 y3="-1.42418"
                                 z3="2.732036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.792684"
                                 y3="-1.34667"
                                 z3="1.567039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.927852"
                                 y3="-2.823415"
                                 z3="1.098856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.033743"
                                 y3="-2.863431"
                                 z3="1.933941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.032959"
                                 y3="-1.428178"
                                 z3="2.294693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.964875"
                                 y3="-2.794414"
                                 z3="-0.020248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.088788"
                                 y3="-0.300075"
                                 z3="-1.228296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.863512"
                                 y3="0.461024"
                                 z3="0.367437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.893378"
                                 y3="-0.929115"
                                 z3="1.191544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.151486"
                                 y3="-1.429776"
                                 z3="-0.491114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.114706"
                                 y3="0.975421"
                                 z3="1.994841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.395679"
                                 y3="0.307539"
                                 z3="-1.958976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.009688"
                                 y3="-1.899231"
                                 z3="-2.234444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.086898"
                                 y3="-3.544128"
                                 z3="-1.531308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.482379"
                                 y3="-2.882416"
                                 z3="-2.431705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.535297"
                                 y3="0.00748"
                                 z3="-1.243348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.958319"
                                 y3="-1.057838"
                                 z3="-1.41836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.558082"
                                 y3="-0.346582"
                                 z3="0.174225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.136612"
                                 y3="1.48756"
                                 z3="0.535433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.995843"
                                 y3="2.62467"
                                 z3="-2.58852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.140832"
                                 y3="2.052388"
                                 z3="-1.728139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.876667"
                                 y3="0.362481"
                                 z3="-2.250807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.479681"
                                 y3="1.417863"
                                 z3="-1.879072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.109425"
                                 y3="0.175758"
                                 z3="1.399783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.52273"
                                 y3="-0.314186"
                                 z3="-0.269044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.635098"
                                 y3="1.404906"
                                 z3="0.210004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.158697"
                                 y3="4.14317"
                                 z3="-0.963851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.042759"
                                 y3="4.307392"
                                 z3="1.245905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                        </bondArray>
                        <formula concise="C19H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,18,13,21,11,5,10,7,12,6,4,16,9,8,17,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,17.3,18.3/rA:52ONCCCCCC3CCCC3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2s5;s3;s6;s2;s10;s8;s8;s9;s9;s11;s1s12;s13;s16;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3857507 0.1838224 0.1509867</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= 17766 NPrTT= 88105 LenC2= 15792 LenP2D= 49203.</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= 272 RedAO= T EigKep= 6.37D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 262 262 263 263 263 MxSgAt= 52 MxSgA2= 52.</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">-870.891068371280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.037335670308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146267299028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.353930644522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316594974214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.351248387699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002682256823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.371453732346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020205344647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372276137722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000822405376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372310688348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034550626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372318562622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007874274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372344805043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026242421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372348197192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003392148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372347715856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000481336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372348414938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000699082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372348425330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372348425890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372348426092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.372348426088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-871.372348426</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.666677151107e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.560446647662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.054437303539e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244330 IEndB=      244330 NGot=   402653184 MDV=   402499751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499751 LenY=   402425326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 402652388 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.87D+02 7.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.41D+01 1.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 9.88D-02 2.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.88D-05 3.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.79D-09 3.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 8.56D-14 2.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 7.66D-16 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.91D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 699 with 159 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 210.18 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">217.219 10.784 222.363 5.527 -6.777 190.944</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.280 35.190 387.851 34.614 -9.364 371.171</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">PT9271.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T03:22:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.79097 -13.97576 -9.96600 -9.91303 -9.91268 -9.90848 -9.90823 -9.90732 -9.90594 -9.90445 -9.89611 -9.89604 -9.89575 -9.89380 -9.88875 -9.88539 -9.87662 -9.87450 -9.87381 -9.87367 -9.86712 -0.96778 -0.83802 -0.77630 -0.73370 -0.71964 -0.69831 -0.67275 -0.66967 -0.64356 -0.64017 -0.60455 -0.60367 -0.59146 -0.57026 -0.55734 -0.54468 -0.51387 -0.50186 -0.49052 -0.48622 -0.46257 -0.44414 -0.43110 -0.41906 -0.41284 -0.40160 -0.39714 -0.39282 -0.38358 -0.37543 -0.37069 -0.36930 -0.36297 -0.35703 -0.35206 -0.34156 -0.33699 -0.33499 -0.32732 -0.32446 -0.31920 -0.31478 -0.31101 -0.30844 -0.30274 -0.29809 -0.29285 -0.29004 -0.28506 -0.27757 -0.27397 -0.26925 -0.26842 -0.26484 -0.25984 -0.25469 -0.21476 -0.19542 -0.15364</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.03907 -0.02362 0.03293 0.06485 0.07519 0.08609 0.08888 0.08998 0.10171 0.10300 0.11228 0.11351 0.11518 0.12042 0.12290 0.12844 0.12963 0.13839 0.14141 0.14296 0.14664 0.14717 0.15037 0.15676 0.15725 0.16256 0.16339 0.16735 0.17149 0.17393 0.17866 0.18343 0.18867 0.18936 0.19360 0.19914 0.20565 0.20803 0.21411 0.21571 0.22079 0.22855 0.22881 0.23143 0.23886 0.24223 0.25003 0.25287 0.25719 0.26682 0.27263 0.27365 0.27939 0.28389 0.29139 0.29755 0.30267 0.30845 0.31117 0.31931 0.32476 0.32967 0.33418 0.34024 0.34321 0.34893 0.35530 0.35792 0.36136 0.36456 0.37514 0.37878 0.38329 0.38789 0.39029 0.39312 0.39852 0.40167 0.41020 0.41612 0.42603 0.43080 0.43769 0.43944 0.45439 0.46089 0.47265 0.47572 0.48074 0.48543 0.49858 0.50210 0.50479 0.50713 0.52450 0.53184 0.53774 0.54000 0.56826 0.57855 0.59464 0.60015 0.61079 0.62530 0.63348 0.65289 0.66188 0.67684 0.69709 0.70350 0.71140 0.72539 0.73391 0.75838 0.77253 0.80604 0.82470 0.84505 0.86405 0.87682 0.89353 0.89980 0.91539 0.93155 0.94044 0.95996 0.96311 0.96960 0.97728 0.99308 1.01200 1.01490 1.02063 1.02490 1.04264 1.04668 1.04780 1.06053 1.07448 1.07897 1.09567 1.10374 1.11165 1.11548 1.12905 1.13610 1.14377 1.14963 1.16270 1.16779 1.17232 1.19882 1.21590 1.22660 1.23868 1.24897 1.26024 1.28062 1.29611 1.32116 1.32925 1.34340 1.35215 1.39314 1.41730 1.47960 1.49794 1.52057 1.56449 1.64712 1.73483 22.33735 22.49855 22.53247 22.54693 22.56399 22.58573 22.61107 22.63477 22.64276 22.64867 22.65829 22.67565 22.68056 22.68977 22.70368 22.70887 22.72135 22.75172 22.79310 31.58574 41.52226</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">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="52">-0.442253 -0.037081 0.274060 -0.569949 -0.548655 -0.537057 -0.451716 0.509879 -0.024842 -0.343554 -0.389142 -0.523198 -0.459080 -0.695349 -0.703159 -0.013009 0.274486 -0.217822 -0.718699 -0.714544 -0.422721 0.216494 0.219959 0.241110 0.225706 0.208426 0.204798 0.218132 0.217876 0.183341 0.210092 0.185671 0.193003 0.205181 0.262825 0.221958 0.216475 0.204514 0.208826 0.242408 0.203006 0.210912 0.190226 0.222551 0.208993 0.205457 0.223123 0.211630 0.207330 0.210024 0.219922 0.353436</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.088818 -0.037081 0.274060 -0.133496 -0.081839 -0.123833 -0.015708 0.509879 0.158499 0.052209 0.009043 -0.260373 -0.237122 -0.065535 -0.046833 0.177217 0.274486 0.004729 -0.081127 -0.085560 -0.202799</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">2.81339424e-01 6.12515205e-01 -2.01906432e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17219375e+02 1.07837710e+01 2.22363424e+02 5.52662225e+00 -6.77662447e+00 1.90943729e+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">-10.8833 -4.4725 -0.0006 -0.0005 -0.0004 7.5102 17.5091 26.8546 31.0929</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">16.6462 26.5069 31.0441 38.5581 48.6556 78.9275 88.7795 108.1115 138.5046 145.4418 169.5701 181.5970 206.9869 212.7505 224.9110 237.0876 249.3863 255.7336 268.8253 278.9617 292.3118 338.4278 349.3370 354.2616 371.6102 386.6623 387.5068 405.4291 424.0377 443.3340 461.8961 462.6251 485.4051 524.0972 549.9551 603.5318 627.0661 665.2056 697.4293 708.4657 755.3141 775.5423 777.6579 795.9437 813.6767 827.3624 855.6409 859.8486 874.1262 890.8307 899.6981 912.0168 914.5949 929.7825 937.1471 950.1623 956.2681 957.8667 960.8716 974.3697 985.3762 987.6907 1012.4564 1025.8182 1051.1360 1062.6170 1077.6166 1090.1331 1102.5817 1114.5367 1128.9964 1138.4978 1141.4020 1153.0469 1174.9415 1179.3786 1183.3261 1198.4023 1207.7364 1217.6745 1238.3780 1252.2068 1258.1457 1275.2875 1287.5833 1299.0869 1302.5188 1306.5723 1311.7017 1313.6638 1328.8521 1331.3557 1333.7623 1342.5373 1357.8307 1371.6469 1376.8365 1377.1830 1379.9198 1392.9013 1394.6139 1448.6245 1453.6999 1457.4449 1462.2224 1467.0203 1467.4471 1469.9667 1471.5698 1475.8465 1478.7121 1479.8451 1482.0223 1483.2084 1485.1220 1490.5486 1494.9609 1586.2021 1624.5580 2866.9179 2933.2289 2949.8100 2954.4109 2964.3586 2966.2806 2970.5994 2972.8669 2976.5785 2983.5062 2992.4489 3006.0050 3008.2227 3017.7946 3042.2613 3056.5892 3060.0019 3062.2185 3063.3992 3065.9500 3066.3832 3070.4215 3074.9525 3079.3560 3090.9915 3094.8297 3114.8170 3138.6270 3149.7724 3163.8431 3582.2935</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.1120 2.6717 3.1269 3.4624 4.5674 3.3954 2.8116 2.9735 2.0100 2.9349 3.2572 2.9715 1.1420 2.8691 4.0271 1.2935 2.2504 1.1556 1.6846 1.3542 3.0175 2.4796 2.6040 1.1760 2.3688 2.0366 2.2438 2.4650 2.1380 2.6508 3.0000 3.0571 2.1526 6.1550 2.9815 4.6999 2.6910 4.3392 2.3702 2.8621 2.3480 1.7504 1.6800 2.1171 2.8049 2.4473 2.4076 1.5638 1.7933 1.5822 2.5308 1.2232 1.1704 1.7310 2.2291 1.5532 1.9863 1.3344 1.4520 1.8501 5.7229 2.0108 2.2067 2.8805 2.1524 2.4810 3.0241 1.7809 1.8783 1.6700 1.7762 1.9974 1.7106 1.4357 1.7763 1.8904 1.1311 1.5497 1.7575 1.6056 1.4321 1.8261 1.4612 1.2438 1.5376 1.2139 1.3134 1.2424 1.3714 1.4557 1.4844 1.4089 1.4298 1.4425 1.2858 1.3372 1.2466 1.2395 6.3048 1.2182 1.2186 1.2743 1.0779 1.6827 1.2062 1.0787 1.0528 1.1846 1.0539 1.0851 1.0693 1.7115 1.0864 1.0749 1.1030 1.0485 1.0617 6.2481 6.2690 1.0697 1.0751 1.0827 1.0676 1.0358 1.0446 1.0505 1.0359 1.0382 1.0661 1.0693 1.0870 1.0723 1.0932 1.0964 1.0995 1.0992 1.0996 1.0995 1.0987 1.0990 1.0987 1.0994 1.1023 1.0979 1.0956 1.0877 1.0916 1.0909 1.0957 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0007 0.0011 0.0018 0.0030 0.0064 0.0125 0.0131 0.0205 0.0227 0.0366 0.0552 0.0577 0.0288 0.0765 0.1200 0.0428 0.0825 0.0445 0.0717 0.0621 0.1519 0.1673 0.1872 0.0870 0.1927 0.1794 0.1985 0.2387 0.2265 0.3070 0.3771 0.3855 0.2988 0.9961 0.5313 1.0086 0.6234 1.1313 0.6793 0.8464 0.7892 0.6203 0.5986 0.7902 1.0941 0.9870 1.0385 0.6812 0.8073 0.7398 1.2070 0.5994 0.5768 0.8817 1.1534 0.8262 1.0702 0.7214 0.7899 1.0349 3.2739 1.1557 1.3328 1.7859 1.4011 1.6505 2.0690 1.2470 1.3453 1.2222 1.3339 1.5254 1.3130 1.1246 1.4447 1.5492 0.9331 1.3113 1.5104 1.4026 1.2940 1.6870 1.3627 1.1918 1.5019 1.2070 1.3129 1.2496 1.3902 1.4801 1.5444 1.4713 1.4986 1.5319 1.3967 1.4822 1.3923 1.3851 7.0734 1.3925 1.3965 1.5755 1.3421 2.1059 1.5194 1.3678 1.3357 1.5081 1.3446 1.3926 1.3775 2.2084 1.4059 1.3932 1.4334 1.3725 1.3981 9.2622 9.7480 5.1801 5.4497 5.5508 5.4903 5.3626 5.4154 5.4619 5.3941 5.4197 5.5910 5.6418 5.7871 5.7172 5.8658 5.9787 6.0520 6.0640 6.0754 6.0794 6.0850 6.0885 6.1025 6.1249 6.1582 6.1802 6.1826 6.2176 6.3359 6.3767 6.4623 8.0597</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.1076 0.0284 0.0556 0.0405 0.1153 1.0339 0.2092 0.0743 0.4835 0.5563 1.0779 1.8277 0.0320 3.4013 0.2288 0.0843 0.1367 0.1336 0.4076 0.2342 1.4101 2.2688 13.7468 119.0294 1.1492 1.5522 0.8424 4.6208 2.9370 6.3394 3.1100 0.7123 2.1786 1.3413 4.5507 1.0508 6.3560 0.6621 26.3041 30.7836 2.1795 44.4795 4.7991 4.5602 2.4341 1.6289 16.3053 5.2483 20.0701 9.5957 48.0362 0.8367 2.7488 6.8838 6.1742 5.6274 14.5343 0.1362 1.7545 7.5062 2.1828 7.1378 5.6123 8.2862 20.8870 2.8306 16.4909 12.5766 28.4515 2.3350 3.8433 9.4868 36.2313 126.0410 12.7618 8.4069 5.4817 1.0323 12.3829 2.1008 4.3884 23.5857 6.3018 0.1842 8.7125 2.3157 23.8613 7.7190 5.1549 3.5844 3.0721 2.5418 2.5758 3.2333 7.0765 14.8573 15.9339 13.2943 7.9442 11.9022 14.2647 8.3517 1.8990 3.8128 19.1176 0.7356 1.6618 25.5396 3.2696 15.5156 20.0045 23.4524 7.4908 17.2053 5.1875 20.2787 10.4940 63.6121 71.5442 67.3313 14.1245 18.1185 66.8774 36.1928 34.7902 30.9514 40.1391 18.4303 51.8819 58.9186 33.3014 45.9920 6.9824 35.4840 6.5873 23.5356 12.1084 69.5243 84.9622 71.6586 68.8552 35.7328 43.7460 26.6791 41.9192 11.3720 21.4183 6.3488 14.6532 33.7206</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">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>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H31NO/c1-15(2)8-10-20-11-9-19(14-20,13-16(3)4)17-6-5-7-18(21)12-17/h5-7,12,15-16,21H,8-11,13-14H2,1-4H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
