<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-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="-1.39886"
                        y3="-0.96356"
                        z3="-0.0901"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.30819"
                        y3="0.46895"
                        z3="1.64944"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.33336"
                        y3="-0.79329"
                        z3="0.00622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.94871"
                        y3="-0.37123"
                        z3="-0.39203"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.70498"
                        y3="-0.12156"
                        z3="0.28256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.38643"
                        y3="0.16894"
                        z3="-0.45025"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.86298"
                        y3="0.74925"
                        z3="-0.24878"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02469"
                        y3="-1.42888"
                        z3="0.20194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81882"
                        y3="-0.27403"
                        z3="-1.91341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.02024"
                        y3="-2.79796"
                        z3="-0.44441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.69129"
                        y3="2.21836"
                        z3="0.15781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.2036"
                        y3="0.20669"
                        z3="0.26548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94152"
                        y3="-0.00448"
                        z3="0.7287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.32747"
                        y3="0.32293"
                        z3="0.31622"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.01758"
                        y3="1.31114"
                        z3="1.03711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94497"
                        y3="-0.32998"
                        z3="-0.76077"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.3247"
                        y3="1.64388"
                        z3="0.67603"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.25296"
                        y3="0.00825"
                        z3="-1.11604"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.94104"
                        y3="0.9933"
                        z3="-0.3990"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.66971"
                        y3="0.62386"
                        z3="0.05409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.58668"
                        y3="0.03456"
                        z3="1.37089"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.96006"
                        y3="-1.19418"
                        z3="0.16071"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.52096"
                        y3="0.01895"
                        z3="-1.54486"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.09296"
                        y3="1.23144"
                        z3="-0.3040"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.07639"
                        y3="-1.4816"
                        z3="1.30951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.86859"
                        y3="0.6904"
                        z3="-1.36614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37543"
                        y3="-0.87856"
                        z3="1.03055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.28599"
                        y3="0.63501"
                        z3="-2.30411"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.29242"
                        y3="-1.13043"
                        z3="-2.41089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.23911"
                        y3="-0.26025"
                        z3="-2.20678"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51591"
                        y3="-3.54675"
                        z3="0.14847"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.43481"
                        y3="-2.78572"
                        z3="-1.44401"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0646"
                        y3="-3.12753"
                        z3="-0.56318"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.75159"
                        y3="2.63354"
                        z3="-0.22126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.68635"
                        y3="2.33853"
                        z3="1.2466"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.50565"
                        y3="2.83668"
                        z3="-0.23445"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.04208"
                        y3="0.80685"
                        z3="-0.1038"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.25247"
                        y3="0.21815"
                        z3="1.35961"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.37094"
                        y3="-0.82519"
                        z3="-0.06094"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.52413"
                        y3="1.81034"
                        z3="1.87562"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.39681"
                        y3="-1.09862"
                        z3="-1.31198"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.86371"
                        y3="2.4095"
                        z3="1.23222"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.73651"
                        y3="-0.4961"
                        z3="-1.95123"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.96171"
                        y3="1.25498"
                        z3="-0.67848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C16H25NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/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-3619.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=000235668.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">000235668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 13 13 4 6 27 8 9 20 6 7 21 22 23 24 11 12 26 10 25 28 29 30 31 32 33 34 35 36 37 38 39 14 15 16 17 40 18 41 19 42 19 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4799 1.3729 1.2137 1.5013 1.4977 1.0287 1.5553 1.53 1.1256 1.5362 1.5432 1.1058 1.1093 1.113 1.1119 1.534 1.535 1.1189 1.5147 1.1134 1.0942 1.0978 1.0979 1.0953 1.0984 1.1015 1.095 1.0954 1.0952 1.0953 1.0953 1.0951 1.4826 1.4045 1.4027 1.3963 1.0935 1.3969 1.0932 1.3996 1.0891 1.3993 1.0889 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 4 4 6 3 3 3 8 8 9 6 6 6 7 7 21 3 3 3 5 5 23 5 5 5 11 11 12 1 1 1 4 4 10 4 4 4 28 28 29 8 8 8 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">13 6 27 27 8 9 20 9 20 20 7 21 22 21 22 22 5 23 24 23 24 24 11 12 26 12 26 26 4 10 25 10 25 25 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 14 14 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 18 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">117.9688 112.7684 108.9747 109.1453 106.5435 111.0962 111.8378 111.7046 107.138 108.4747 111.9071 110.5456 109.1371 109.8447 109.589 105.6186 109.6705 107.3461 112.8446 109.8717 110.15 106.8595 111.4181 109.9108 108.5364 110.3329 108.3983 108.155 106.9754 103.1523 107.1868 115.6666 110.8103 112.2718 111.8133 111.3708 110.3833 107.5838 107.7922 107.7218 111.8655 111.4685 110.1557 107.3043 108.537 107.3374 111.5561 111.6555 111.2575 107.3741 107.4614 107.3028 111.2219 111.7128 111.5091 107.272 107.3875 107.505 121.2456 110.9676 127.7868 118.1582 121.4897 120.352 119.6652 119.5427 120.7921 119.6543 119.5821 120.7636 120.0069 119.9198 120.0733 120.0367 119.9149 120.0484 120.285 119.8453 119.8697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">13 13 13 8 8 6 6 6 27 27 27 4 4 4 27 27 27 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 12 12 12 26 26 26 5 5 5 11 11 11 26 26 26 1 1 1 4 4 4 25 25 25 1 1 2 2 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">8 8 8 13 13 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">4 10 25 2 14 8 9 20 8 9 20 5 23 24 5 23 24 1 10 25 1 10 25 1 10 25 28 29 30 28 29 30 28 29 30 3 23 24 3 23 24 3 23 24 11 12 26 11 12 26 11 12 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 32 33 31 32 33 31 32 33 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-80.6778 156.8836 38.2193 1.3982 -178.6967 -177.6117 60.511 -60.8553 -56.2506 -178.1279 60.5058 165.6105 -75.0597 42.4107 44.3464 163.6761 -78.8534 175.4789 -70.2759 58.9575 -63.0302 51.2151 -179.5515 55.6328 169.8781 -60.8886 -76.7009 43.6996 163.3102 164.4798 -75.1197 44.4909 46.6154 167.0159 -73.3735 174.3846 56.6181 -60.8412 -62.8319 179.4016 61.9423 52.9149 -64.8516 177.689 70.594 -166.7862 -48.6882 -52.5868 70.033 -171.869 -168.197 -45.5772 72.5208 -59.0749 61.0772 -179.066 178.5481 -61.2998 58.557 60.2894 -179.5585 -59.7017 179.6985 -60.4693 59.8571 -57.0429 62.7892 -176.8844 61.3647 -178.8031 -58.4767 -76.0737 44.0731 163.1155 167.5068 -72.3463 46.6961 38.9891 159.136 -81.8216 -178.6737 1.4281 1.2237 -178.6745 -179.9689 -0.0174 -0.0695 179.882 179.9611 0.0139 0.0651 -179.8821 0.0308 179.9953 -179.9201 0.0444 -0.0221 -179.9841 179.9245 -0.0375 0.0119 179.9851 -179.9526 0.0206 -0.0163 -179.9894 179.9456 -0.0276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 13530 NPrTT= 67635 LenC2= 11180 LenP2D= 34660.</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= 240 RedAO= T EigKep= 9.68D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 9 out of a maximum of 241</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="126">0.00118 0.00223 0.00283 0.00309 0.00348 0.00378 0.00409 0.00429 0.00465 0.00684 0.00955 0.01725 0.01960 0.02047 0.02082 0.02088 0.02090 0.02096 0.02106 0.02108 0.02115 0.02119 0.03313 0.03482 0.03969 0.04143 0.04238 0.04552 0.04688 0.04811 0.04874 0.05054 0.05383 0.05422 0.05463 0.05512 0.05547 0.05562 0.05650 0.05699 0.05853 0.05939 0.06072 0.07724 0.08614 0.08902 0.11633 0.12413 0.12530 0.15125 0.15441 0.15897 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16027 0.16040 0.16067 0.16113 0.16442 0.16983 0.17128 0.17218 0.18011 0.19518 0.21685 0.21993 0.22007 0.22260 0.22962 0.23515 0.24634 0.25013 0.25461 0.27252 0.27323 0.28552 0.28961 0.29096 0.29420 0.30051 0.31016 0.31120 0.31559 0.31749 0.32304 0.32379 0.32461 0.32523 0.32722 0.33080 0.33561 0.33898 0.33939 0.33959 0.34122 0.34200 0.34211 0.34219 0.34222 0.34227 0.34263 0.34401 0.34428 0.34488 0.34794 0.34915 0.34933 0.36153 0.37378 0.41462 0.41751 0.42960 0.45220 0.45719 0.45852 0.47701 0.52439 0.85932</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.68109113D-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">0.00129587 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.83841 2.64267 2.37785 2.81127 2.80576 1.95159 2.94069 2.91230 2.11421 2.91400 2.93289 2.10206 2.09425 2.09145 2.11284 2.92650 2.92447 2.10051 2.88529 2.09480 2.08620 2.08669 2.08688 2.08511 2.08480 2.08594 2.08781 2.09313 2.09013 2.08996 2.09277 2.09013 2.82155 2.68203 2.68202 2.66415 2.06934 2.66616 2.06630 2.67535 2.06989 2.67482 2.07008 2.07095 2.03921 2.02351 1.91612 1.91094 1.86428 1.94721 1.94325 1.96578 1.85787 1.88427 2.00134 1.91035 1.88008 1.89701 1.90827 1.86183 1.92187 1.89766 1.95253 1.90122 1.92154 1.86748 1.96187 1.92295 1.87979 1.92675 1.88601 1.88385 1.89155 1.85918 1.86452 2.01431 1.88681 1.94124 1.94050 1.93340 1.91731 1.88887 1.87967 1.90281 1.93334 1.94087 1.89722 1.89011 1.90647 1.89525 1.95680 1.92816 1.93397 1.88225 1.87941 1.88050 1.94061 1.93143 1.94348 1.87977 1.88485 1.88119 2.14952 1.95466 2.17896 2.06008 2.13005 2.09306 2.09505 2.06899 2.11915 2.09151 2.07977 2.11190 2.09451 2.09345 2.09522 2.09730 2.09220 2.09368 2.09494 2.09410 2.09415 -1.50226 2.60337 0.52706 -0.01380 3.13768 -3.10141 1.02658 -1.07987 -0.92503 -3.08022 1.09651 3.00884 -1.19261 0.86604 0.82980 2.91153 -1.31300 2.95125 -1.24948 0.93640 -1.18829 0.89416 3.08005 0.87341 2.95586 -1.14144 -1.24819 0.85285 2.95608 2.93853 -1.24362 0.85961 0.89241 2.99345 -1.18650 3.04069 0.96113 -1.08159 -1.10573 3.09789 1.05517 0.91216 -1.16740 3.07307 1.11630 -3.01000 -0.95928 -1.02766 1.12921 -3.10325 -3.05376 -0.89689 1.15384 -1.08051 1.01948 3.10229 3.04791 -1.13528 0.94753 0.99143 3.09142 -1.10896 3.10819 -1.08666 1.00535 -0.99783 1.09051 -3.10067 1.05999 -3.13487 -1.04286 -1.16776 0.93505 3.02062 3.01522 -1.16516 0.92042 0.85772 2.96053 -1.23708 3.13495 -0.00827 0.00344 -3.13978 3.14086 -0.00173 0.00086 3.14146 -3.14086 0.00309 -0.00092 -3.14016 -0.00047 3.14093 -3.14104 0.00036 0.00059 -3.14079 3.13978 -0.00160 0.00014 3.14150 -3.14126 0.00011 -0.00020 -3.14157 3.14118 -0.00019</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">0.000067 0.000009 0.004966 0.001296</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">-7.682204e-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 13 13 4 6 27 8 9 20 6 7 21 22 23 24 11 12 26 10 25 28 29 30 31 32 33 34 35 36 37 38 39 14 15 16 17 40 18 41 19 42 19 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.502 1.3984 1.2583 1.4877 1.4847 1.0327 1.5561 1.5411 1.1188 1.542 1.552 1.1124 1.1082 1.1067 1.1181 1.5486 1.5476 1.1115 1.5268 1.1085 1.104 1.1042 1.1043 1.1034 1.1032 1.1038 1.1048 1.1076 1.106 1.106 1.1074 1.106 1.4931 1.4193 1.4193 1.4098 1.095 1.4109 1.0934 1.4157 1.0953 1.4155 1.0954 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 4 4 6 3 3 3 8 8 9 6 6 6 7 7 21 3 3 3 5 5 23 5 5 5 11 11 12 1 1 1 4 4 10 4 4 4 28 28 29 8 8 8 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">13 6 27 27 8 9 20 9 20 20 7 21 22 21 22 22 5 23 24 23 24 24 11 12 26 12 26 26 4 10 25 10 25 25 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 14 14 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 18 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">116.8382 115.9388 109.7853 109.4885 106.8155 111.5668 111.3398 112.6309 106.4482 107.9607 114.6684 109.4551 107.7207 108.6909 109.3358 106.6749 110.115 108.7277 111.8718 108.9317 110.0963 106.9988 112.4072 110.177 107.7039 110.3944 108.0602 107.9366 108.378 106.5231 106.8292 115.4115 108.1062 111.225 111.1822 110.7757 109.8536 108.2245 107.6969 109.023 110.7724 111.2037 108.7028 108.2951 109.2324 108.5899 112.1166 110.4756 110.8083 107.845 107.6821 107.7447 111.189 110.6625 111.3534 107.7028 107.9942 107.7844 123.1581 111.9937 124.8455 118.0338 122.0428 119.9234 120.0373 118.5445 121.4182 119.8349 119.1619 121.003 120.0069 119.9457 120.0475 120.1666 119.8742 119.9592 120.031 119.9833 119.9857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">13 13 13 8 8 6 6 6 27 27 27 4 4 4 27 27 27 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 12 12 12 26 26 26 5 5 5 11 11 11 26 26 26 1 1 1 4 4 4 25 25 25 1 1 2 2 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">8 8 8 13 13 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">4 10 25 2 14 8 9 20 8 9 20 5 23 24 5 23 24 1 10 25 1 10 25 1 10 25 28 29 30 28 29 30 28 29 30 3 23 24 3 23 24 3 23 24 11 12 26 11 12 26 11 12 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 32 33 31 32 33 31 32 33 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-86.0731 149.1619 30.1985 -0.7906 179.7758 -177.6979 58.8188 -61.872 -53.0004 -176.4837 62.8255 172.3941 -68.3314 49.6205 47.544 166.8186 -75.2295 169.0943 -71.59 53.6519 -68.0839 51.2319 176.4737 50.0427 169.3585 -65.3996 -71.5159 48.8649 169.3711 168.3651 -71.2541 49.2521 51.1313 171.512 -67.9817 174.2187 55.0686 -61.9707 -63.3536 177.4963 60.457 52.2631 -66.887 176.0737 63.9595 -172.4605 -54.9628 -58.8808 64.6991 -177.8031 -174.9677 -51.3878 66.11 -61.9088 58.4117 177.748 174.6326 -65.0469 54.2894 56.8045 177.1251 -63.5387 178.0862 -62.261 57.6023 -57.1713 62.4814 -177.6553 60.7327 -179.6146 -59.7513 -66.9076 53.5744 173.0689 172.7594 -66.7585 52.7359 49.1439 169.626 -70.8796 179.6192 -0.4741 0.197 -179.8963 179.9581 -0.099 0.0494 179.9923 -179.9577 0.1772 -0.0528 -179.9178 -0.0269 179.9618 -179.9682 0.0205 0.0339 -179.9539 179.8964 -0.0914 0.0079 179.9949 -179.9808 0.0063 -0.0115 -179.9985 179.9764</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.398863"
                                 y3="-0.963562"
                                 z3="-0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.308186"
                                 y3="0.468954"
                                 z3="1.64944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.333364"
                                 y3="-0.793289"
                                 z3="0.00622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.948714"
                                 y3="-0.371232"
                                 z3="-0.392034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.704982"
                                 y3="-0.121557"
                                 z3="0.282557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.386431"
                                 y3="0.168942"
                                 z3="-0.450251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.862975"
                                 y3="0.749252"
                                 z3="-0.248782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.024691"
                                 y3="-1.428883"
                                 z3="0.201944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.818815"
                                 y3="-0.274026"
                                 z3="-1.913414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.020244"
                                 y3="-2.797963"
                                 z3="-0.444408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.691288"
                                 y3="2.218357"
                                 z3="0.157806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.203596"
                                 y3="0.206689"
                                 z3="0.265479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.941522"
                                 y3="-0.004476"
                                 z3="0.728703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.32747"
                                 y3="0.322928"
                                 z3="0.316222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.017576"
                                 y3="1.31114"
                                 z3="1.037107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.94497"
                                 y3="-0.329979"
                                 z3="-0.760774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.3247"
                                 y3="1.643879"
                                 z3="0.676034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.252959"
                                 y3="0.008245"
                                 z3="-1.11604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.941035"
                                 y3="0.993304"
                                 z3="-0.399001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.669714"
                                 y3="0.623857"
                                 z3="0.054089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.586675"
                                 y3="0.034563"
                                 z3="1.370894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.960061"
                                 y3="-1.194182"
                                 z3="0.160707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.520956"
                                 y3="0.018953"
                                 z3="-1.544863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.092959"
                                 y3="1.231437"
                                 z3="-0.303997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.076394"
                                 y3="-1.481599"
                                 z3="1.309507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.868591"
                                 y3="0.6904"
                                 z3="-1.366135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.375435"
                                 y3="-0.878555"
                                 z3="1.030551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.285985"
                                 y3="0.635013"
                                 z3="-2.304107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.292422"
                                 y3="-1.130426"
                                 z3="-2.410885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.239106"
                                 y3="-0.260248"
                                 z3="-2.206782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.515907"
                                 y3="-3.54675"
                                 z3="0.148471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.434807"
                                 y3="-2.785716"
                                 z3="-1.444008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.064599"
                                 y3="-3.127535"
                                 z3="-0.563176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.751586"
                                 y3="2.63354"
                                 z3="-0.221255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.686353"
                                 y3="2.33853"
                                 z3="1.246599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.505649"
                                 y3="2.836682"
                                 z3="-0.234454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.042081"
                                 y3="0.806851"
                                 z3="-0.103795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.252468"
                                 y3="0.218146"
                                 z3="1.359613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.370938"
                                 y3="-0.82519"
                                 z3="-0.060943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.524134"
                                 y3="1.81034"
                                 z3="1.875623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.396813"
                                 y3="-1.098618"
                                 z3="-1.311977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.863712"
                                 y3="2.409498"
                                 z3="1.23222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.73651"
                                 y3="-0.496096"
                                 z3="-1.95123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.961715"
                                 y3="1.25498"
                                 z3="-0.678476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.255288 0.000000 3.737351 4.189787 0.000000 2.439905 3.157076 1.501331 0.000000 6.172906 6.194777 2.480354 3.824521 0.000000 4.930650 5.151518 1.497733 2.497527 1.536221 0.000000 7.462788 7.423433 3.860390 5.042417 1.543236 2.551592 0.000000 1.479920 2.710053 2.450043 1.555298 4.907688 3.822847 6.293809 0.000000 2.952631 4.215457 2.499697 1.530006 4.466299 2.988263 5.409404 2.553417 0.000000 2.346151 4.101423 3.093915 2.598812 5.444116 4.487067 6.838019 1.514652 3.027532 0.000000 7.775365 7.367362 4.513163 5.431418 2.542353 3.143597 1.533969 6.780614 5.851745 7.595187 0.000000 8.688971 8.627547 4.978587 6.315842 2.520141 3.883870 1.534960 7.411293 6.763438 7.818722 2.519023 0.000000 1.372867 1.213675 4.406683 3.121542 6.662490 5.459587 7.901503 2.445537 3.830522 3.609472 7.970364 9.159277 0.000000 2.353652 2.424108 5.778156 4.389674 8.044811 6.759265 9.217660 3.740354 4.745452 4.639581 9.217144 10.531830 1.482628 0.000000 3.647262 2.902589 6.769475 5.434782 8.871583 7.637812 9.979705 4.914097 5.882942 5.948412 9.790723 11.301766 2.477087 1.404452 0.000000 2.708116 3.660609 6.341957 4.907730 8.715139 7.354916 9.880418 4.183659 4.901567 4.681234 10.009759 11.208556 2.517598 1.402681 2.435348 0.000000 4.774715 4.296551 8.064390 6.675115 10.191472 8.906613 11.261426 6.144650 6.937318 7.039444 11.043124 12.617142 3.763740 2.421426 1.396303 2.804316 0.000000 4.104999 4.839563 7.710656 6.255313 10.056516 8.666496 11.174311 5.580072 6.130410 6.011037 11.237607 12.534502 3.790627 2.420311 2.803524 1.396941 2.427339 0.000000 4.955408 5.092577 8.474774 7.023578 10.725909 9.363964 11.807488 6.421157 7.042382 7.064886 11.709899 13.184901 4.273568 2.791356 2.421388 2.422031 1.399577 1.399262 0.000000 2.611456 2.545826 2.185938 1.125642 4.109894 2.800332 5.203596 2.172050 2.167831 3.518403 5.269667 6.550598 2.769198 4.017058 4.838323 4.782166 6.112304 6.068462 6.636549 0.000000 6.241588 5.917404 2.761356 4.062923 1.105824 2.185226 2.182446 4.977230 5.007861 5.671932 2.731430 2.846023 6.559824 7.989317 8.704838 8.801470 10.065192 10.149085 10.718414 4.174186 0.000000 6.368046 6.653816 2.661601 4.132030 1.109251 2.169721 2.181713 4.990445 4.722138 5.228773 3.490003 2.647049 7.026369 8.426682 9.361767 8.994195 10.681594 10.362514 11.132487 4.660870 1.764592 0.000000 5.223628 5.807468 2.115649 2.845644 2.182000 1.113000 2.774566 4.209415 2.742851 4.626122 3.528002 4.107849 5.916783 7.103307 8.072533 7.515091 9.263822 8.784395 9.580795 3.324475 3.104455 2.540017 0.000000 5.004022 4.875179 2.184659 2.678448 2.184778 1.111940 2.812213 4.129530 3.166761 5.069256 2.817550 4.274547 5.285825 6.513983 7.236340 7.223511 8.484548 8.474076 9.037631 2.523786 2.543414 3.096070 1.786910 0.000000 2.098486 2.416045 2.695597 2.211131 4.932359 4.096020 6.394488 1.113415 3.520886 2.193669 6.822252 7.398467 2.567335 3.978596 4.963284 4.667297 6.272298 6.041930 6.727079 2.522112 4.758692 5.025192 4.718484 4.366191 0.000000 7.561729 7.787738 4.072164 5.126512 2.175189 2.696642 1.118916 6.456083 5.170094 6.871784 2.165291 2.162956 8.115976 9.355902 10.192997 9.885020 11.417939 11.145257 11.853032 5.389785 3.092694 2.590043 2.448300 3.020760 6.739895 0.000000 3.938072 3.970877 1.028734 2.077657 2.561119 2.076569 4.055784 2.598087 3.384590 3.377359 4.620328 5.007417 4.414889 5.871708 6.757618 6.592215 8.110514 7.974125 8.643561 2.473905 2.416444 2.745276 2.958124 2.597677 2.393129 4.517506 0.000000 3.829579 4.731578 2.911127 2.186848 4.353478 2.840049 5.018590 3.501118 1.094185 4.104376 5.289110 6.465629 4.474783 5.314837 6.304651 5.538590 7.321216 6.675487 7.482488 2.437417 4.976015 4.787494 2.439483 2.760673 4.359055 4.677942 3.820698 0.000000 3.557654 5.080100 2.653228 2.184095 4.462960 3.149177 5.394241 2.941214 1.097817 2.875091 6.096109 6.625163 4.645769 5.558125 6.785718 5.549221 7.811027 6.768693 7.802615 3.088911 5.148898 4.479813 2.652815 3.641333 3.929804 5.034703 3.616606 1.768677 0.000000 2.513967 4.067569 3.434984 2.171761 5.537152 4.051435 6.487546 2.685822 1.097931 3.100520 6.848674 7.856457 3.403044 4.030339 5.221964 3.978596 6.148137 5.138144 6.111584 2.592129 6.014552 5.788659 3.828075 4.116840 3.735710 6.238139 4.206953 1.771120 1.773259 0.000000 2.740326 4.359644 3.964862 3.538527 6.245607 5.421538 7.700882 2.174744 4.091891 1.095283 8.471471 8.584447 3.862221 4.786171 6.053962 4.788822 7.095452 6.056124 7.095339 4.336885 6.352674 5.959946 5.646050 6.004974 2.442063 7.810844 4.032020 5.171953 3.957143 4.052768 0.000000 2.466316 4.574395 3.706170 2.974981 6.041209 4.931472 7.320288 2.172176 2.846137 1.098372 8.070663 8.379859 3.837468 4.596692 5.981337 4.338052 6.930147 5.579280 6.759555 3.884514 6.410377 5.849162 4.850196 5.466468 3.089319 7.198769 4.202162 3.924574 2.580340 2.645394 1.766844 0.000000 3.312888 4.843605 2.717109 2.764041 4.796202 4.033660 6.176790 2.158096 3.166396 1.101545 7.106661 7.034984 4.523186 5.654141 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4.335073 4.308731 3.772015 7.897258 2.508599 5.697534 6.031227 6.903081 7.679373 9.497215 9.013563 8.079911 1.765836 1.764347 0.000000 9.605518 9.519217 5.929756 7.196306 3.485318 4.711904 2.184683 8.376443 7.524532 8.801169 2.754453 1.095269 10.051051 11.387593 12.123997 12.058748 13.415647 13.357414 13.987475 7.376328 3.835488 3.684147 4.810201 4.971334 8.407532 2.516172 6.019818 7.107442 7.391455 8.610419 9.605032 9.303781 8.023446 3.765361 3.117541 2.549100 0.000000 8.851194 8.569230 5.201178 6.569090 2.786599 4.268989 2.190822 7.550493 7.235111 8.040925 2.807573 1.095285 9.218300 10.631779 11.327512 11.409606 12.676165 12.749848 13.332746 6.723217 2.672131 2.947402 4.732847 4.593024 7.374800 3.093193 5.009639 7.013953 7.180352 8.310939 8.717165 8.716517 7.292491 3.819382 2.638469 3.155237 1.763980 0.000000 8.770941 8.940213 5.038123 6.446756 2.778563 4.125064 2.188174 7.424883 6.831233 7.620471 3.483138 1.095139 9.381845 10.766446 11.639067 11.348338 12.954484 12.695299 13.439860 6.857067 3.246760 2.449002 4.211527 4.752883 7.451133 2.501517 5.113634 6.647603 6.524090 7.926951 8.345841 8.166161 6.732232 4.341603 3.815313 3.766714 1.765171 1.766512 0.000000 4.009411 2.600173 6.677113 5.468811 8.601653 7.473940 9.682811 5.053698 6.128833 6.259522 9.383037 10.965785 2.667141 2.163978 1.093524 3.421792 2.169968 3.896977 3.418022 4.723779 8.318255 9.162404 8.033809 6.990836 4.911329 9.999327 6.538289 6.479875 7.086711 5.634250 6.382076 6.456595 7.168460 8.576835 9.247039 10.300599 11.777199 10.905801 11.375364 0.000000 2.345853 3.948371 5.887767 4.500999 8.314822 6.954256 9.502036 3.711097 4.337418 3.913659 9.785508 10.796336 2.734848 2.162553 3.422057 1.093209 3.897464 2.169980 3.418001 4.622737 8.498116 8.486181 7.011329 6.968667 4.368297 9.436696 6.233355 5.091011 4.816382 3.387426 4.052885 3.411336 4.957964 9.028570 10.043117 10.710107 11.659280 11.057959 10.843630 4.317296 0.000000 5.749864 4.969165 8.885549 7.535238 10.908959 9.665192 11.935869 7.063201 7.858275 8.034281 11.606417 13.286892 4.632966 3.409597 2.157007 3.893370 1.089059 3.413702 2.161589 6.874748 10.717749 11.458129 10.074666 9.163501 7.101512 12.138932 8.873303 8.171449 8.775735 7.112698 8.077773 7.976557 9.048960 10.716685 11.550292 12.463335 14.061454 13.298588 13.685446 2.499316 4.986523 0.000000 4.743154 5.788454 8.309200 6.865778 10.684327 9.269480 11.789710 6.175041 6.559194 6.380386 11.933602 13.147397 4.671795 3.408169 3.892428 2.157405 3.413444 1.088909 2.160916 6.805535 10.857544 10.925394 9.280684 9.146435 6.737468 11.680260 8.651066 7.121753 7.072450 5.508392 6.400776 5.797214 7.423358 11.080956 12.196025 12.803327 13.962817 13.423315 13.247139 4.985886 2.499172 4.311961 0.000000 6.017760 6.164367 9.542678 8.080934 11.786868 10.407482 12.841848 7.490031 8.024935 8.076440 12.717152 14.235378 5.363648 3.881479 3.407981 3.408756 2.160037 2.160013 1.090123 7.692443 11.792143 12.199646 10.590788 10.061673 7.808708 12.861119 9.729086 8.429211 8.764826 7.058690 8.080154 7.714518 9.145570 11.803004 12.839533 13.567197 15.021484 14.396938 14.495979 4.318427 4.318480 2.487827 2.487428 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9279488 0.1170232 0.1112163</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.92477 -9.92217 -9.91498 -9.91250 -9.91236 -9.91164 -9.91162 -9.91039 -9.89769 -9.88506 -9.87697 -9.87375 -9.87351 -9.87303 -1.02169 -0.93798 -0.81900 -0.79460 -0.73442 -0.71959 -0.69495 -0.68733 -0.65877 -0.63513 -0.61213 -0.59953 -0.57377 -0.55814 -0.54380 -0.52280 -0.50020 -0.49077 -0.47966 -0.44108 -0.43653 -0.42762 -0.41579 -0.41185 -0.40287 -0.39764 -0.39192 -0.38827 -0.38329 -0.37427 -0.36234 -0.35559 -0.35144 -0.33979 -0.33492 -0.33356 -0.33115 -0.32464 -0.32072 -0.31297 -0.30884 -0.30738 -0.30156 -0.29512 -0.28666 -0.27728 -0.27619 -0.27015 -0.24850 -0.23770 -0.23631 -0.22543 -0.16989</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.07862 -0.04284 0.01327 0.05712 0.07993 0.08898 0.09420 0.10037 0.10318 0.10999 0.11378 0.11573 0.12009 0.12812 0.12986 0.13447 0.13726 0.13760 0.14302 0.15047 0.15296 0.15871 0.16107 0.16731 0.16883 0.17477 0.18033 0.18372 0.18560 0.18988 0.19963 0.20288 0.20684 0.20931 0.21154 0.21922 0.22159 0.22682 0.23515 0.24340 0.24739 0.25451 0.26240 0.26614 0.26862 0.27226 0.28301 0.28763 0.29190 0.30180 0.30554 0.30807 0.30833 0.32258 0.32923 0.33342 0.33742 0.34329 0.34568 0.35697 0.36158 0.36773 0.37299 0.37521 0.37917 0.38463 0.38604 0.39442 0.40669 0.40984 0.41223 0.42198 0.42594 0.43261 0.44207 0.44717 0.46535 0.47227 0.47786 0.48015 0.48897 0.49293 0.50007 0.50526 0.52365 0.53506 0.55848 0.56055 0.57194 0.59057 0.60245 0.61300 0.64207 0.65764 0.66710 0.69082 0.72087 0.74479 0.76243 0.76706 0.79424 0.81698 0.83723 0.86324 0.87250 0.88708 0.89794 0.90789 0.92289 0.94197 0.95272 0.96596 0.96835 0.97746 0.98752 1.00538 1.01124 1.04308 1.04657 1.05344 1.06209 1.06843 1.07900 1.09168 1.10600 1.11120 1.12057 1.12339 1.13546 1.14486 1.15589 1.16757 1.17776 1.19699 1.20760 1.24074 1.24939 1.26757 1.27500 1.31376 1.32134 1.33751 1.34548 1.36797 1.42125 1.49584 1.59362 1.70308 1.80913 22.28462 22.47527 22.48844 22.51840 22.55164 22.58840 22.59228 22.62815 22.64572 22.66011 22.66534 22.67152 22.67592 22.68386 22.68610 22.78646 31.54334 41.54218 41.58166</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1532 -5.1923 -5.9609 -1.3148 4.0735 0.5420</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-155.7765 -19.5121 13.7643 -33.0259 35.4274 -12.1131 -19.1858 -11.2160 12.8480 -17.3995</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.434091"
                                 y3="-0.972022"
                                 z3="-0.174557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.391922"
                                 y3="0.374458"
                                 z3="1.735699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.306114"
                                 y3="-0.674365"
                                 z3="-0.03185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.943028"
                                 y3="-0.367673"
                                 z3="-0.542798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.696601"
                                 y3="-0.081822"
                                 z3="0.270642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.388256"
                                 y3="0.238001"
                                 z3="-0.480207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
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                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.891477 4.644086 4.306187 0.000000 7.707974 8.031043 4.128700 5.231925 2.166450 2.792916 1.111540 6.520333 5.280301 6.884548 2.168204 2.165634 8.314749 9.585538 10.462158 10.111839 11.712469 11.401750 12.144911 5.552521 3.083538 2.532162 2.539856 3.174695 6.710221 0.000000 3.915929 3.910895 1.032736 2.078409 2.590166 2.072225 4.097555 2.579388 3.399514 3.367227 4.677738 5.033289 4.350668 5.817665 6.677983 6.593203 8.050269 7.980509 8.624691 2.478401 2.433612 2.770056 2.967522 2.559874 2.282482 4.576719 0.000000 3.967536 5.095546 2.873185 2.196207 4.330529 2.834316 5.064833 3.530521 1.103971 4.129940 5.340751 6.519438 4.744121 5.611840 6.686517 5.762272 7.714992 6.931075 7.823592 2.457362 4.989853 4.677011 2.360023 2.876130 4.347216 4.765653 3.807528 0.000000 3.644268 5.310310 2.692465 2.191263 4.483564 3.230279 5.478968 2.929984 1.104229 2.850310 6.189093 6.712738 4.813492 5.772451 7.046858 5.755781 8.103969 7.012883 8.090771 3.091995 5.180761 4.401254 2.743939 3.804718 3.883460 5.153185 3.645499 1.789011 0.000000 2.667245 4.404342 3.447345 2.179587 5.554302 4.081881 6.561841 2.742144 1.104331 3.197330 6.925116 7.934139 3.667937 4.323502 5.574364 4.208780 6.510325 5.389809 6.433420 2.548638 6.057261 5.727304 3.826488 4.219011 3.777279 6.350887 4.225304 1.783114 1.798281 0.000000 2.733707 4.296598 4.018214 3.550223 6.250622 5.462473 7.732105 2.177992 4.108739 1.103390 8.545236 8.584472 3.807548 4.790430 6.022541 4.906951 7.113392 6.199370 7.190502 4.327622 6.355100 5.902649 5.710550 6.070366 2.473321 7.856390 4.065366 5.193606 3.931468 4.114738 0.000000 2.628562 4.739385 3.660656 2.935893 5.926082 4.879370 7.243473 2.183300 2.807157 1.103230 8.041099 8.277829 4.012613 4.869328 6.249893 4.701228 7.258675 5.980209 7.145655 3.848382 6.313482 5.636845 4.805963 5.487347 3.103589 7.138329 4.151373 3.892263 2.454774 2.716951 1.788527 0.000000 3.388592 4.826565 2.741961 2.790034 4.720053 4.050978 6.141233 2.151859 3.258758 1.103830 7.108453 6.960106 4.545248 5.756614 6.999624 5.965837 8.194654 7.333418 8.341086 3.828399 5.006005 4.255232 4.196897 4.865278 2.580917 6.188411 3.008844 4.222469 2.809548 3.714513 1.799528 1.792203 0.000000 7.342784 7.100588 4.279949 5.013144 2.873584 2.879071 2.215228 6.445827 5.293367 7.319725 1.104819 3.518168 7.559336 8.709700 9.313247 9.428139 10.510127 10.612229 11.110426 4.798320 3.204427 3.896099 3.100404 2.276762 6.520610 2.512439 4.554381 4.580491 5.677595 6.206845 8.279688 7.638271 6.929751 0.000000 7.952796 7.351195 4.700188 5.710415 2.822237 3.523113 2.196636 6.915842 6.370169 7.797007 1.107639 2.835209 8.044819 9.315128 9.813265 10.208628 11.093475 11.444424 11.850957 5.505004 2.589777 3.808357 4.121160 3.111311 6.710515 3.096040 4.599002 5.879988 6.709723 7.327371 8.625839 8.331638 7.307725 1.788156 0.000000 8.956987 8.682222 5.593419 6.564097 3.536850 4.176751 2.199678 7.927233 6.845987 8.659775 1.106047 2.752618 9.210420 10.420474 11.015779 11.158385 12.239822 12.368522 12.871501 6.466588 3.802942 4.362592 4.328691 3.873034 7.924223 2.537418 5.768911 6.162437 7.056835 7.824903 9.593624 9.021648 8.107933 1.785016 1.788006 0.000000 9.701452 9.651265 5.975004 7.282556 3.514502 4.786957 2.203484 8.410005 7.622867 8.779605 2.780732 1.105957 10.165146 11.525389 12.273792 12.218011 13.588143 13.538450 14.178005 7.524190 3.821476 3.734147 4.900472 5.054512 8.338691 2.521466 6.061698 7.187223 7.499727 8.710975 9.620512 9.218067 7.968794 3.784329 3.184494 2.530075 0.000000 8.863783 8.553706 5.206648 6.601057 2.812424 4.291559 2.197926 7.532139 7.282641 7.984232 2.816268 1.107446 9.207781 10.630052 11.302766 11.453413 12.666183 12.801074 13.362020 6.803560 2.621391 3.056535 4.782834 4.577153 7.254235 3.095968 5.008666 7.037187 7.245994 8.357375 8.704091 8.605770 7.193139 3.853282 2.658587 3.114254 1.787301 0.000000 8.805650 8.963505 5.067695 6.489867 2.784521 4.198013 2.205627 7.401939 6.896936 7.543471 3.515133 1.106047 9.408701 10.826161 11.688209 11.461064 13.034956 12.832661 13.564556 6.950739 3.169324 2.484975 4.341765 4.823093 7.317583 2.517537 5.122645 6.698190 6.602471 8.000129 8.306789 8.028799 6.625182 4.384028 3.853594 3.774181 1.789483 1.788303 0.000000 4.040335 2.542833 6.663479 5.593023 8.648416 7.556676 9.838906 5.068273 6.431953 6.292063 9.622817 11.019520 2.668130 2.167660 1.095046 3.439498 2.190021 3.923950 3.449124 4.861951 8.315654 9.128194 8.157105 7.131304 4.835011 10.260468 6.414137 6.884184 7.332246 5.989754 6.277284 6.655311 7.144209 8.978710 9.314400 10.626664 11.904112 10.840701 11.377005 0.000000 2.404025 4.018328 5.960053 4.548418 8.396765 7.033658 9.636911 3.811857 4.459239 4.175952 9.905199 10.922839 2.761791 2.173091 3.442355 1.093439 3.926302 2.185269 3.446893 4.543356 8.571874 8.526348 7.107321 7.054623 4.479320 9.632873 6.269730 5.218115 4.974988 3.523642 4.244227 3.807757 5.248576 9.197917 10.045938 10.896183 11.813851 11.127281 10.973890 4.331039 0.000000 5.825342 4.958088 8.917062 7.677713 10.990257 9.778710 12.126599 7.133225 8.193782 8.167966 11.847488 13.387929 4.670867 3.443202 2.174626 3.928311 1.095338 3.444864 2.181054 6.977524 10.743532 11.470924 10.238540 9.316190 7.099821 12.450846 8.796788 8.603140 9.087026 7.499001 8.072749 8.296190 9.147360 11.096771 11.605739 12.803811 14.235645 13.269773 13.753499 2.527445 5.021636 0.000000 4.824980 5.851321 8.394985 6.943369 10.785253 9.371543 11.955401 6.292126 6.742999 6.661735 12.072027 13.300816 4.719295 3.441850 3.924610 2.174897 3.444400 1.095437 2.179936 6.751685 10.936735 10.988633 9.412825 9.250478 6.854781 11.929557 8.684514 7.325753 7.303260 5.709428 6.603220 6.230732 7.744283 11.268901 12.196285 13.022456 14.152658 13.498634 13.413121 5.019379 2.519750 4.349297 0.000000 6.109864 6.198271 9.613218 8.203414 11.890499 10.527967 13.036084 7.597803 8.310194 8.305269 12.914161 14.379754 5.416566 3.924156 3.439463 3.441654 2.180829 2.180603 1.095900 7.717824 11.853399 12.252032 10.756366 10.199128 7.881120 13.166269 9.715688 8.776261 9.067069 7.381184 8.194014 8.121222 9.380220 12.090624 12.866539 13.860065 15.222935 14.430680 14.634844 4.357578 4.353490 2.511861 2.510210 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8936888 0.1136539 0.1085683</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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 13530 NPrTT= 67635 LenC2= 11092 LenP2D= 34334.</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= 240 RedAO= T EigKep= 1.04D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44.</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">-828.336172079001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.500219719641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164047640640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.660827509984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160607790343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.373181377007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.287646132977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.636733386496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.263552009489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.793871352036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157137965540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794360316034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000488963998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794787154101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426838067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794863911360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076757259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794871134657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007223297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794921681279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050546621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794921891208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794921940102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794922102627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794922134784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794922135067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794922135166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.794922135166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-828.794922135</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.252129986775e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.723702282597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.672700882419e+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=425390618.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194318 IEndB=      194318 NGot=   939524096 MDV=   521132119</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132119 LenY=   521074078</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=  28920 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">-2.08628365e-01 7.08196979e-02 -4.47232035e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007458284 -0.011024138 -0.012791734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026074124 0.032155389 0.055346837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004571512 0.012593642 -0.007195484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005052492 -0.005302652 0.008664429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215097 -0.002812003 -0.007839244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002755514 -0.012912998 -0.000785328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002793370 -0.002876226 -0.000256150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828922 0.002724812 -0.001452443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805405 -0.001941797 -0.003609352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010413832 -0.008954019 -0.003587560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869759 0.002971925 -0.003464516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002582227 0.000253742 -0.003204717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024452462 -0.018546077 -0.037489929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006922804 0.001097171 0.005689859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003232334 0.005284203 0.007772629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003651192 -0.008703283 -0.008041840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003951286 0.007259224 0.005928530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003130260 -0.004996197 -0.007342085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011374342 0.003059448 -0.003015561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404702 -0.005197125 -0.001382616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765507 0.002748903 0.002988332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001570185 0.000409824 -0.002115390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597888 0.001192784 0.003941534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002510182 0.001760475 0.001979320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003516430 0.001557105 -0.003619310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000771193 -0.000435714 0.004861317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429393 -0.000273935 0.004561530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002707577 0.005694710 -0.001416483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446985 -0.004291552 -0.000537824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004081752 0.001671618 -0.000337099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003108954 -0.002485303 0.004097367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001472803 0.002488148 -0.002779028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243587 -0.000133832 0.001716147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005255407 0.003333032 -0.002341409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204153 -0.001112031 0.007795592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005436367 0.003809127 -0.002865639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005645841 0.004249676 -0.002391788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317154 0.000665306 0.007783200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512125 -0.006917589 -0.002204462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698206 -0.000288812 0.000613193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000321121 0.000244397 0.000591998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250550 0.003015690 0.002101737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002035236 -0.002011750 -0.003358011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003765179 0.000976682 -0.001008549</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055346837</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008583793</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">-828.805094489931</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805116020752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021530822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805115891034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805116056267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805116079567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805116081620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805116081808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805116081815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-828.805116082</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.244825233229e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.689275986599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.655920146916e+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=425390618.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194318 IEndB=      194318 NGot=   939524096 MDV=   521132119</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132119 LenY=   521074078</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=  28920 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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.244825233229D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2979.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T04:27:09.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.294958 -0.228662 -0.316919 -0.081423 -0.410939 -0.370593 -0.003640 0.008520 -0.750371 -0.752557 -0.722926 -0.729931 0.186412 0.205855 -0.356497 -0.342953 -0.224803 -0.223458 -0.226096 0.243322 0.183231 0.213330 0.208273 0.192830 0.230368 0.187762 0.240409 0.224071 0.234301 0.239364 0.223076 0.231575 0.245823 0.221008 0.209741 0.215529 0.215341 0.210543 0.218728 0.268344 0.272648 0.236479 0.234897 0.234948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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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>
                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13239 0.85927 0.94609 0.91946 1.06086 1.16193 1.19276 0.28157 0.35799 0.38685 1.13252 0.85916 0.97352 0.86045 1.21970 1.10436 1.05334 0.38194 0.38967 0.28489 1.15939 0.83092 0.83246 0.80072 0.90921 1.15913 0.96456 0.10164 0.41472 0.14815 1.17439 0.81410 0.73295 0.56087 0.79843 0.90356 0.87643 -0.01415 0.13631 0.07249 1.17431 0.81417 0.72345 0.63563 0.85817 0.90810 0.88787 0.06408 0.17405 0.15546 1.17433 0.81424 0.73020 0.63265 0.83448 0.87414 0.91922 0.04442 0.17097 0.18096 1.17436 0.81420 0.72503 0.54149 0.85180 0.84998 0.89780 0.02204 0.01191 0.12934 1.17451 0.81392 0.74681 0.58849 0.67714 0.88723 0.95777 0.02353 0.00714 0.11467 1.17422 0.81431 0.72453 0.69483 0.92912 0.92625 0.86130 0.24693 0.24264 0.12782 1.17420 0.81431 0.72390 0.70686 0.93966 0.86494 0.92261 0.22774 0.15040 0.21309 1.17427 0.81434 0.72545 0.69307 0.91805 0.86906 0.91266 0.23246 0.14050 0.23258 1.17428 0.81430 0.72549 0.69524 0.88246 0.91116 0.90407 0.17015 0.22426 0.20837 1.17461 0.81385 0.80509 0.23333 0.89501 0.75773 0.79645 0.07919 0.13774 0.11970 1.17435 0.81389 0.75345 0.47598 0.87263 0.84901 0.88841 -0.03265 0.06885 -0.07590 1.17441 0.81402 0.75576 0.55766 0.90517 0.81000 0.88756 0.07707 0.16725 0.19312 1.17441 0.81399 0.75535 0.56517 0.90681 0.82595 0.87028 0.06823 0.21150 0.14952 1.17441 0.81416 0.75577 0.52225 0.90121 0.83112 0.87389 0.04125 0.20671 0.10044 1.17441 0.81415 0.75558 0.51944 0.89926 0.82234 0.88418 0.03145 0.14790 0.16995 1.17445 0.81415 0.75967 0.52517 0.91852 0.81162 0.86232 0.16019 0.13999 0.05699 0.51451 0.25402 0.51231 0.31149 0.51209 0.27612 0.51742 0.27386 0.51467 0.29267 0.51308 0.25967 0.51613 0.29415 0.50734 0.24984 0.51244 0.26606 0.50970 0.25936 0.50849 0.25785 0.51004 0.26832 0.51030 0.26000 0.50453 0.25219 0.51306 0.26647 0.50972 0.28560 0.51108 0.27839 0.51126 0.27672 0.51003 0.28458 0.51155 0.27434 0.51049 0.21957 0.51205 0.21849 0.51536 0.25166 0.51545 0.25368 0.51544 0.25253</matrix>
                     </module>
                  </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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.299166 -0.259569 -0.320898 -0.055374 -0.395298 -0.375605 -0.017955 0.008783 -0.741953 -0.737704 -0.712434 -0.709780 0.187291 0.211984 -0.342018 -0.341221 -0.221209 -0.218667 -0.223059 0.231461 0.176209 0.211789 0.208716 0.192659 0.227248 0.189715 0.242821 0.221501 0.230935 0.233666 0.221646 0.229703 0.243282 0.220477 0.204686 0.210532 0.212027 0.205397 0.214108 0.269934 0.269461 0.232982 0.230866 0.232031</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.76908426e-01 7.18064655e-02 -5.38359928e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4497 0.1825 -1.3684</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4519</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.5204 -116.4360 -116.5974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2216 3.5084 1.0690</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9976 -5.9181 -6.0795 -2.2216 3.5084 1.0690</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-157.4388 -22.5535 11.1318 -26.6798 38.5996 -12.3675 -21.0024 -8.4182 12.6735 -16.9082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11050.6436 -1140.6187 -739.3305 -219.5438 110.8961 -19.4937 -102.5791 73.0239 -95.7003 -2155.2783 -2042.5156 -297.4894 40.0920 -20.5656 -3.1910</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-828.8051161</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.502E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.181E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.9198905,-4.3999333,-4.5199572,-1.6516859,2.6084059,0.7948023</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H25N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1769084 0.0718065 -0.5383599</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.43409127"
                        y3="-0.9720218"
                        z3="-0.17455736">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013401 -0.000020041 -0.000037110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023603 0.000024982 0.000027804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012481 -0.000033530 0.000006476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038011 -0.000003302 -0.000000831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011552 -0.000000997 0.000020403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004638 0.000034186 -0.000020781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003406 0.000000448 -0.000002915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015103 0.000009121 0.000011532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015867 -0.000016688 -0.000007771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001782 -0.000020066 -0.000009692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001312 0.000012130 -0.000003847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007159 0.000003205 -0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000068792 0.000000602 -0.000011654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020316 -0.000001889 0.000004965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003038 0.000005831 0.000006376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013774 -0.000006933 -0.000006261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000581 -0.000002999 -0.000006880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003579 -0.000002805 -0.000003266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000466 -0.000002847 -0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007957 0.000007373 0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001334 0.000006484 -0.000005713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004966 0.000000676 -0.000001341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001624 -0.000003590 -0.000009757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014725 -0.000007876 0.000004974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001617 0.000001249 0.000003123</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001562 0.000004244 0.000017818</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008120 -0.000001958 0.000005453</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002776 -0.000000655 0.000012844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003423 0.000003993 0.000000888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000902 0.000004552 0.000005799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001985 0.000001175 0.000008050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003665 0.000009730 0.000007398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008803 -0.000001307 -0.000000640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000720 0.000003255 -0.000000208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001497 -0.000002947 -0.000001395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006126 0.000004238 0.000001714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001110 0.000002918 0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000816 0.000005336 0.000004601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000382 0.000001171 -0.000005981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000277 -0.000002460 0.000001519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000860 -0.000000226 -0.000005251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000688 -0.000005146 -0.000001822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001120 -0.000004471 -0.000005377</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-1.39192231"
                        y3="0.37445794"
                        z3="1.7356989"/>
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                        id="a3"
                        x3="2.30611391"
                        y3="-0.67436479"
                        z3="-0.03184964"/>
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                        x3="0.94302752"
                        y3="-0.36767265"
                        z3="-0.54279823"/>
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                        id="a5"
                        x3="4.69660079"
                        y3="-0.08182173"
                        z3="0.27064176"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.38825627"
                        y3="0.23800065"
                        z3="-0.48020665"/>
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                        id="a7"
                        x3="5.93510371"
                        y3="0.71623129"
                        z3="-0.21719902"/>
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                        id="a8"
                        x3="-0.02233806"
                        y3="-1.40612604"
                        z3="0.09851479"/>
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                        id="a9"
                        x3="0.89756768"
                        y3="-0.38801499"
                        z3="-2.0831145"/>
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                        x3="0.10362364"
                        y3="-2.83241926"
                        z3="-0.43160513"/>
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                        x3="5.78755204"
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                        z3="0.02159466"/>
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                        x3="7.2166393"
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                        z3="0.46829654"/>
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                        x3="-2.00123396"
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                        z3="0.72635523"/>
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                        x3="-3.40039192"
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                        z3="0.35025293"/>
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                        id="a15"
                        x3="-4.10211543"
                        y3="1.20441438"
                        z3="1.18463382"/>
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                        z3="-1.11519426"/>
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                        z3="-0.28172578"/>
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                        x3="-0.15077711"
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                        z3="-2.42795053"/>
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                        z3="-1.48622152"/>
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                        y3="-3.14341141"
                        z3="-0.36318893"/>
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                        id="a34"
                        x3="4.93362513"
                        y3="2.66657689"
                        z3="-0.53409993"/>
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                        id="a35"
                        x3="5.63147728"
                        y3="2.44933006"
                        z3="1.09786415"/>
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                        id="a36"
                        x3="6.69950956"
                        y3="2.77723097"
                        z3="-0.29811396"/>
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                        id="a37"
                        x3="8.11463484"
                        y3="0.71938128"
                        z3="0.10679933"/>
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                        id="a38"
                        x3="7.15994369"
                        y3="0.32486956"
                        z3="1.56535053"/>
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                        id="a39"
                        x3="7.35985097"
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                        id="a40"
                        x3="-3.59340808"
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                        z3="2.06879146"/>
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                        id="a41"
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                        y3="-0.9386702"
                        z3="-1.4364367"/>
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                        id="a42"
                        x3="-5.96550248"
                        y3="2.27599906"
                        z3="1.51401729"/>
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                        id="a43"
                        x3="-5.84406765"
                        y3="-0.27729962"
                        z3="-2.00483199"/>
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                        id="a44"
                        x3="-7.08285549"
                        y3="1.32966196"
                        z3="-0.5269175"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H25NO2)]</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>
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                        x3="-1.43409"
                        y3="-0.97202"
                        z3="-0.17456"/>
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                        id="a2"
                        x3="-1.39192"
                        y3="0.37446"
                        z3="1.7357"/>
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                        id="a3"
                        x3="2.30611"
                        y3="-0.67437"
                        z3="-0.03185"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.94303"
                        y3="-0.36767"
                        z3="-0.5428"/>
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                        id="a5"
                        x3="4.6966"
                        y3="-0.08182"
                        z3="0.27064"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.38826"
                        y3="0.2380"
                        z3="-0.48021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.9351"
                        y3="0.71623"
                        z3="-0.2172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02234"
                        y3="-1.40613"
                        z3="0.09852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.89757"
                        y3="-0.38802"
                        z3="-2.08311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10362"
                        y3="-2.83242"
                        z3="-0.43161"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.78755"
                        y3="2.23922"
                        z3="0.0216"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.21664"
                        y3="0.18453"
                        z3="0.4683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.00123"
                        y3="-0.06519"
                        z3="0.72636"/>
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                        id="a14"
                        x3="-3.40039"
                        y3="0.29572"
                        z3="0.35025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10212"
                        y3="1.20441"
                        z3="1.18463"/>
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                        id="a16"
                        x3="-4.03173"
                        y3="-0.23856"
                        z3="-0.80312"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.42512"
                        y3="1.57507"
                        z3="0.86868"/>
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                        id="a18"
                        x3="-5.3559"
                        y3="0.13527"
                        z3="-1.11519"/>
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                        id="a19"
                        x3="-6.05439"
                        y3="1.04133"
                        z3="-0.28173"/>
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                        id="a20"
                        x3="0.59715"
                        y3="0.63982"
                        z3="-0.20072"/>
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                        id="a21"
                        x3="4.55582"
                        y3="0.10787"
                        z3="1.35763"/>
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                        id="a22"
                        x3="4.89242"
                        y3="-1.16698"
                        z3="0.15996"/>
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                        id="a23"
                        x3="3.5513"
                        y3="0.08989"
                        z3="-1.56482"/>
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                        id="a24"
                        x3="3.11444"
                        y3="1.31218"
                        z3="-0.33451"/>
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                        id="a25"
                        x3="0.11674"
                        y3="-1.3728"
                        z3="1.19777"/>
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                        x3="6.03673"
                        y3="0.54719"
                        z3="-1.3111"/>
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                        id="a27"
                        x3="2.29242"
                        y3="-0.71167"
                        z3="1.00012"/>
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                        y3="0.4834"
                        z3="-2.50929"/>
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                        id="a29"
                        x3="1.37117"
                        y3="-1.30452"
                        z3="-2.47687"/>
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                        id="a30"
                        x3="-0.15078"
                        y3="-0.34791"
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                        x3="-0.51833"
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                        x3="-0.21403"
                        y3="-2.89564"
                        z3="-1.48622"/>
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                        id="a33"
                        x3="1.16053"
                        y3="-3.14341"
                        z3="-0.36319"/>
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                        id="a34"
                        x3="4.93363"
                        y3="2.66658"
                        z3="-0.5341"/>
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                        id="a35"
                        x3="5.63148"
                        y3="2.44933"
                        z3="1.09786"/>
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                        id="a36"
                        x3="6.69951"
                        y3="2.77723"
                        z3="-0.29811"/>
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                        id="a37"
                        x3="8.11463"
                        y3="0.71938"
                        z3="0.1068"/>
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                        id="a38"
                        x3="7.15994"
                        y3="0.32487"
                        z3="1.56535"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.35985"
                        y3="-0.89463"
                        z3="0.27272"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.59341"
                        y3="1.60267"
                        z3="2.06879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.48003"
                        y3="-0.93867"
                        z3="-1.43644"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.9655"
                        y3="2.2760"
                        z3="1.51402"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.84407"
                        y3="-0.2773"
                        z3="-2.00483"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.08286"
                        y3="1.32966"
                        z3="-0.52692"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C16H25NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/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-4305.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=000235668-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000199 0.000048 0.052095 0.016315</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.565652e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1380.0682027900</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.434091"
                                 y3="-0.972022"
                                 z3="-0.174557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.391922"
                                 y3="0.374458"
                                 z3="1.735699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.306114"
                                 y3="-0.674365"
                                 z3="-0.03185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.943028"
                                 y3="-0.367673"
                                 z3="-0.542798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.696601"
                                 y3="-0.081822"
                                 z3="0.270642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.388256"
                                 y3="0.238001"
                                 z3="-0.480207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.935104"
                                 y3="0.716231"
                                 z3="-0.217199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.022338"
                                 y3="-1.406126"
                                 z3="0.098515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.897568"
                                 y3="-0.388015"
                                 z3="-2.083114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.103624"
                                 y3="-2.832419"
                                 z3="-0.431605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.787552"
                                 y3="2.239216"
                                 z3="0.021595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.216639"
                                 y3="0.184531"
                                 z3="0.468297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.001234"
                                 y3="-0.06519"
                                 z3="0.726355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.400392"
                                 y3="0.295721"
                                 z3="0.350253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.102115"
                                 y3="1.204414"
                                 z3="1.184634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.03173"
                                 y3="-0.238563"
                                 z3="-0.80312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.42512"
                                 y3="1.575074"
                                 z3="0.868683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.355895"
                                 y3="0.135272"
                                 z3="-1.115194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.054389"
                                 y3="1.041333"
                                 z3="-0.281726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.597153"
                                 y3="0.639821"
                                 z3="-0.20072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.555821"
                                 y3="0.107872"
                                 z3="1.35763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.892421"
                                 y3="-1.166982"
                                 z3="0.159959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.551295"
                                 y3="0.089894"
                                 z3="-1.564815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.114443"
                                 y3="1.312183"
                                 z3="-0.334508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.11674"
                                 y3="-1.372804"
                                 z3="1.197771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.036727"
                                 y3="0.547193"
                                 z3="-1.311101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.292415"
                                 y3="-0.711672"
                                 z3="1.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4246"
                                 y3="0.4834"
                                 z3="-2.509289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.371167"
                                 y3="-1.304519"
                                 z3="-2.476874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.150777"
                                 y3="-0.347906"
                                 z3="-2.427951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.518333"
                                 y3="-3.526009"
                                 z3="0.159643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.214029"
                                 y3="-2.895644"
                                 z3="-1.486222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.160526"
                                 y3="-3.143411"
                                 z3="-0.363189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.933625"
                                 y3="2.666577"
                                 z3="-0.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.631477"
                                 y3="2.44933"
                                 z3="1.097864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.69951"
                                 y3="2.777231"
                                 z3="-0.298114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.114635"
                                 y3="0.719381"
                                 z3="0.106799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.159944"
                                 y3="0.32487"
                                 z3="1.565351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.359851"
                                 y3="-0.894627"
                                 z3="0.272721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.593408"
                                 y3="1.602671"
                                 z3="2.068791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.480034"
                                 y3="-0.93867"
                                 z3="-1.436437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.965502"
                                 y3="2.275999"
                                 z3="1.514017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.844068"
                                 y3="-0.2773"
                                 z3="-2.004832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.082855"
                                 y3="1.329662"
                                 z3="-0.526918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.337491 0.000000 3.754743 4.230807 0.000000 2.480229 3.345788 1.487660 0.000000 6.210961 6.278909 2.481338 3.851325 0.000000 4.981226 5.270575 1.484745 2.519901 1.542021 0.000000 7.560228 7.590516 3.890717 5.118758 1.552020 2.604671 0.000000 1.502019 2.779678 2.444209 1.556149 4.904263 3.830173 6.332076 0.000000 3.069249 4.517351 2.504732 1.541121 4.479573 3.027331 5.484320 2.577263 0.000000 2.427286 4.149449 3.109335 2.606134 5.399479 4.496515 6.829718 1.526829 3.054986 0.000000 7.905862 7.613168 4.540068 5.530264 2.576706 3.164378 1.548637 6.859246 5.936673 7.631115 0.000000 8.751343 8.703431 5.010100 6.378514 2.541772 3.944494 1.547560 7.420897 6.838725 7.778611 2.542354 0.000000 1.398441 1.258303 4.415792 3.220392 6.713341 5.531213 8.030341 2.471502 4.049739 3.664540 8.153046 9.224865 0.000000 2.397694 2.441232 5.800972 4.483629 8.106181 6.839498 9.362175 3.790898 4.986104 4.761795 9.396994 10.618269 1.493102 0.000000 3.701706 2.887498 6.787860 5.559582 8.939082 7.733777 10.146390 4.963784 6.181492 6.049503 10.011443 11.387163 2.497121 1.419271 0.000000 2.771422 3.713487 6.399457 4.983237 8.795527 7.442283 10.029592 4.272163 5.094968 4.895637 10.160602 11.327900 2.547993 1.419266 2.457296 0.000000 4.848130 4.296496 8.102032 6.805869 10.273860 9.015701 11.444275 6.218582 7.248669 7.189141 11.264220 12.724307 3.799173 2.450518 1.409807 2.832974 0.000000 4.182277 4.888546 7.780458 6.344842 10.149894 8.767778 11.341542 5.682942 6.349527 6.251466 11.397161 12.671956 3.832132 2.448933 2.829176 1.410871 2.452262 0.000000 5.041055 5.123800 8.538388 7.142640 10.823603 9.478833 11.994073 6.520757 7.322414 7.276644 11.906238 13.319791 4.320727 2.828256 2.447076 2.449721 1.415733 1.415454 0.000000 2.593198 2.788648 2.162441 1.118790 4.189084 2.833695 5.338523 2.158520 2.165665 3.514730 5.435782 6.668768 2.847477 4.049981 4.931642 4.749842 6.187576 6.043973 6.664142 0.000000 6.276369 5.965706 2.757486 4.109750 1.112360 2.181235 2.180048 4.983683 5.046527 5.627498 2.800853 2.806553 6.589646 8.021934 8.728814 8.861991 10.100046 10.215563 10.776613 4.287479 0.000000 6.338349 6.659727 2.639781 4.090289 1.108228 2.155528 2.185389 4.920957 4.647259 5.104528 3.524569 2.706224 7.004087 8.422972 9.358160 9.023855 10.699197 10.409124 11.176063 4.673752 1.781283 0.000000 5.283423 5.950610 2.117675 2.838475 2.170280 1.106748 2.809077 4.216111 2.745778 4.659454 3.483838 4.192523 6.008668 7.213585 8.208307 7.628259 9.418264 8.918646 9.737593 3.300020 3.090320 2.520556 0.000000 5.092380 5.047020 2.165957 2.753242 2.193782 1.118065 2.885316 4.173261 3.295881 5.123689 2.851616 4.329446 5.403030 6.629115 7.375508 7.327496 8.627915 8.587271 9.172983 2.608969 2.528095 3.090625 1.788431 0.000000 2.109262 2.370306 2.606366 2.173159 4.847817 4.014115 6.341890 1.108520 3.513361 2.187582 6.825554 7.305203 2.533358 3.984028 4.943780 4.743403 6.285737 6.129750 6.789683 2.497445 4.682243 4.891477 4.644086 4.306188 0.000000 7.707974 8.031043 4.128700 5.231925 2.166451 2.792917 1.111541 6.520333 5.280300 6.884548 2.168204 2.165635 8.314749 9.585539 10.462158 10.111839 11.712469 11.401750 12.144911 5.552521 3.083539 2.532163 2.539855 3.174695 6.710222 0.000000 3.915929 3.910894 1.032737 2.078409 2.590166 2.072226 4.097555 2.579388 3.399514 3.367227 4.677739 5.033289 4.350668 5.817665 6.677982 6.593203 8.050269 7.980509 8.624691 2.478400 2.433613 2.770056 2.967522 2.559874 2.282482 4.576720 0.000000 3.967536 5.095546 2.873185 2.196207 4.330529 2.834315 5.064833 3.530521 1.103971 4.129940 5.340750 6.519437 4.744121 5.611840 6.686517 5.762272 7.714993 6.931075 7.823593 2.457362 4.989853 4.677011 2.360023 2.876130 4.347216 4.765652 3.807527 0.000000 3.644268 5.310310 2.692464 2.191263 4.483564 3.230278 5.478967 2.929984 1.104229 2.850310 6.189092 6.712738 4.813492 5.772451 7.046858 5.755781 8.103970 7.012883 8.090771 3.091995 5.180762 4.401254 2.743938 3.804717 3.883461 5.153185 3.645500 1.789011 0.000000 2.667246 4.404342 3.447345 2.179588 5.554303 4.081880 6.561841 2.742145 1.104332 3.197330 6.925116 7.934139 3.667938 4.323502 5.574365 4.208780 6.510326 5.389809 6.433421 2.548639 6.057262 5.727304 3.826488 4.219012 3.777280 6.350887 4.225304 1.783115 1.798281 0.000000 2.733707 4.296598 4.018214 3.550223 6.250622 5.462474 7.732106 2.177993 4.108740 1.103391 8.545236 8.584472 3.807549 4.790430 6.022541 4.906951 7.113392 6.199370 7.190503 4.327622 6.355101 5.902649 5.710550 6.070366 2.473321 7.856391 4.065366 5.193606 3.931469 4.114739 0.000000 2.628562 4.739385 3.660656 2.935893 5.926082 4.879370 7.243473 2.183300 2.807157 1.103231 8.041099 8.277829 4.012614 4.869329 6.249893 4.701228 7.258675 5.980209 7.145656 3.848382 6.313483 5.636844 4.805963 5.487347 3.103590 7.138329 4.151373 3.892263 2.454774 2.716951 1.788528 0.000000 3.388591 4.826564 2.741960 2.790033 4.720052 4.050978 6.141233 2.151859 3.258757 1.103829 7.108453 6.960106 4.545248 5.756614 6.999623 5.965836 8.194653 7.333418 8.341086 3.828398 5.006005 4.255232 4.196897 4.865278 2.580917 6.188411 3.008844 4.222468 2.809548 3.714513 1.799528 1.792203 0.000000 7.342784 7.100587 4.279949 5.013144 2.873584 2.879071 2.215228 6.445827 5.293367 7.319725 1.104819 3.518168 7.559336 8.709700 9.313247 9.428139 10.510127 10.612229 11.110426 4.798320 3.204427 3.896099 3.100404 2.276762 6.520610 2.512440 4.554382 4.580490 5.677595 6.206845 8.279689 7.638271 6.929751 0.000000 7.952795 7.351195 4.700188 5.710414 2.822237 3.523113 2.196637 6.915841 6.370168 7.797006 1.107638 2.835209 8.044819 9.315128 9.813264 10.208628 11.093475 11.444424 11.850957 5.505003 2.589776 3.808357 4.121159 3.111310 6.710515 3.096040 4.599002 5.879987 6.709722 7.327371 8.625839 8.331638 7.307724 1.788156 0.000000 8.956988 8.682222 5.593419 6.564098 3.536851 4.176751 2.199678 7.927233 6.845987 8.659775 1.106048 2.752617 9.210420 10.420475 11.015779 11.158385 12.239822 12.368523 12.871501 6.466589 3.802942 4.362593 4.328691 3.873034 7.924224 2.537419 5.768912 6.162437 7.056835 7.824904 9.593625 9.021648 8.107933 1.785016 1.788007 0.000000 9.701452 9.651265 5.975004 7.282555 3.514502 4.786957 2.203484 8.410005 7.622867 8.779605 2.780733 1.105958 10.165147 11.525390 12.273792 12.218011 13.588143 13.538450 14.178006 7.524190 3.821476 3.734147 4.900471 5.054511 8.338692 2.521466 6.061698 7.187223 7.499727 8.710976 9.620513 9.218067 7.968794 3.784329 3.184495 2.530075 0.000000 8.863783 8.553706 5.206648 6.601057 2.812424 4.291560 2.197927 7.532140 7.282641 7.984232 2.816268 1.107446 9.207782 10.630052 11.302766 11.453413 12.666183 12.801074 13.362021 6.803560 2.621391 3.056536 4.782834 4.577153 7.254236 3.095968 5.008667 7.037186 7.245994 8.357376 8.704092 8.605771 7.193140 3.853282 2.658587 3.114254 1.787302 0.000000 8.805650 8.963504 5.067695 6.489867 2.784521 4.198013 2.205627 7.401938 6.896935 7.543470 3.515133 1.106048 9.408701 10.826161 11.688209 11.461063 13.034956 12.832661 13.564556 6.950738 3.169324 2.484976 4.341764 4.823093 7.317583 2.517537 5.122645 6.698189 6.602471 8.000129 8.306789 8.028799 6.625182 4.384029 3.853594 3.774181 1.789483 1.788303 0.000000 4.040335 2.542833 6.663478 5.593023 8.648416 7.556676 9.838906 5.068273 6.431952 6.292062 9.622817 11.019520 2.668129 2.167659 1.095046 3.439497 2.190020 3.923950 3.449124 4.861950 8.315654 9.128193 8.157105 7.131304 4.835010 10.260468 6.414137 6.884184 7.332246 5.989754 6.277284 6.655310 7.144208 8.978710 9.314399 10.626664 11.904112 10.840701 11.377005 0.000000 2.404025 4.018328 5.960053 4.548418 8.396765 7.033658 9.636911 3.811857 4.459239 4.175952 9.905199 10.922839 2.761790 2.173091 3.442355 1.093439 3.926302 2.185270 3.446893 4.543356 8.571874 8.526348 7.107321 7.054624 4.479320 9.632873 6.269730 5.218115 4.974988 3.523642 4.244228 3.807757 5.248575 9.197917 10.045937 10.896184 11.813850 11.127282 10.973890 4.331038 0.000000 5.825342 4.958088 8.917061 7.677713 10.990257 9.778709 12.126599 7.133224 8.193781 8.167966 11.847487 13.387928 4.670867 3.443202 2.174626 3.928310 1.095338 3.444863 2.181053 6.977524 10.743532 11.470923 10.238539 9.316190 7.099820 12.450846 8.796787 8.603140 9.087025 7.499001 8.072749 8.296190 9.147359 11.096770 11.605738 12.803811 14.235645 13.269773 13.753498 2.527444 5.021636 0.000000 4.824981 5.851322 8.394986 6.943370 10.785254 9.371543 11.955402 6.292127 6.742999 6.661735 12.072027 13.300817 4.719295 3.441850 3.924611 2.174898 3.444401 1.095438 2.179936 6.751686 10.936736 10.988633 9.412826 9.250479 6.854781 11.929557 8.684514 7.325754 7.303261 5.709429 6.603220 6.230732 7.744283 11.268901 12.196285 13.022457 14.152659 13.498635 13.413121 5.019379 2.519750 4.349297 0.000000 6.109864 6.198271 9.613218 8.203414 11.890499 10.527966 13.036084 7.597802 8.310193 8.305268 12.914160 14.379753 5.416565 3.924156 3.439463 3.441654 2.180829 2.180602 1.095899 7.717824 11.853399 12.252031 10.756366 10.199128 7.881119 13.166269 9.715687 8.776260 9.067068 7.381183 8.194013 8.121222 9.380220 12.090624 12.866538 13.860065 15.222935 14.430680 14.634843 4.357577 4.353490 2.511861 2.510209 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H25NO2</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="-1.622491"
                                 y3="0.970104"
                                 z3="-0.293348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.595923"
                                 y3="-1.057343"
                                 z3="-1.456369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.11661"
                                 y3="0.629587"
                                 z3="-0.32894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.758473"
                                 y3="0.571219"
                                 z3="0.275367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.504941"
                                 y3="-0.041942"
                                 z3="-0.37326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.203697"
                                 y3="-0.011035"
                                 z3="0.453565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.748611"
                                 y3="-0.562708"
                                 z3="0.39541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.213702"
                                 y3="1.244299"
                                 z3="-0.736284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.726744"
                                 y3="1.24039"
                                 z3="1.663263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.084554"
                                 y3="2.760672"
                                 z3="-0.85933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.600579"
                                 y3="-2.043612"
                                 z3="0.823533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.0234"
                                 y3="-0.373889"
                                 z3="-0.461446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.196674"
                                 y3="-0.230808"
                                 z3="-0.722023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.592028"
                                 y3="-0.395177"
                                 z3="-0.216727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.300189"
                                 y3="-1.569298"
                                 z3="-0.583163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.213621"
                                 y3="0.578034"
                                 z3="0.608378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.61992"
                                 y3="-1.768123"
                                 z3="-0.12892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.534542"
                                 y3="0.374697"
                                 z3="1.060458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.239469"
                                 y3="-0.796662"
                                 z3="0.69371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.410646"
                                 y3="-0.485509"
                                 z3="0.393831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.354667"
                                 y3="-0.672618"
                                 z3="-1.277147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.700568"
                                 y3="0.987864"
                                 z3="-0.732977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.376253"
                                 y3="0.580878"
                                 z3="1.372671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.929756"
                                 y3="-1.045463"
                                 z3="0.777574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.084408"
                                 y3="0.749399"
                                 z3="-1.719734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.859813"
                                 y3="0.052274"
                                 z3="1.314624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.093658"
                                 y3="0.227551"
                                 z3="-1.279932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.258501"
                                 y3="0.629067"
                                 z3="2.413111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.202848"
                                 y3="2.236117"
                                 z3="1.628984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.318437"
                                 y3="1.352615"
                                 z3="2.001718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.712514"
                                 y3="3.141352"
                                 z3="-1.682872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.392847"
                                 y3="3.26432"
                                 z3="0.072556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.971358"
                                 y3="3.010711"
                                 z3="-1.061736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.75211"
                                 y3="-2.193876"
                                 z3="1.515014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.435129"
                                 y3="-2.688225"
                                 z3="-0.061883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.515936"
                                 y3="-2.39878"
                                 z3="1.332766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.925165"
                                 y3="-0.708499"
                                 z3="0.084446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.957065"
                                 y3="-0.964315"
                                 z3="-1.396023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.167186"
                                 y3="0.686482"
                                 z3="-0.741234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.798966"
                                 y3="-2.305158"
                                 z3="-1.220667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.65705"
                                 y3="1.478583"
                                 z3="0.881963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.165283"
                                 y3="-2.674521"
                                 z3="-0.413148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.015199"
                                 y3="1.12579"
                                 z3="1.696708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.265393"
                                 y3="-0.951571"
                                 z3="1.046526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8936888 0.1136539 0.1085683</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= 13530 NPrTT= 67635 LenC2= 11092 LenP2D= 34334.</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= 240 RedAO= T EigKep= 1.04D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44.</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">-828.357415887720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.510899616072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153483728353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.605212001783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094312385711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.737765821059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.867446180724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.720305488886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.982539667827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.788876177052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068570688166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.804045842039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015169664987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.804592791097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000546949057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.804732861133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140070036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.804754737028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021875896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805104875019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350137991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805104634899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000240121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805105176272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000541373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805105313544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805105357304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805105358953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805105359058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.805105359082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-828.805105359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.244825713352e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.689276003985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.655920124501e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=425391022.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194722 IEndB=      194722 NGot=   939524096 MDV=   521131715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131715 LenY=   521073674</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523412 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=425209187.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.26D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.44D+01 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.20D-01 8.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.74D-05 7.02D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.50D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.28D-12 9.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.91D-16 1.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 599 with 135 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 190.03 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">255.387 13.719 170.894 -20.783 14.104 143.822</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.404 21.607 318.582 -51.951 58.341 258.825</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">PT3220S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T04:40:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.79981 -18.75509 -13.97740 -10.02559 -9.95629 -9.92783 -9.92772 -9.91982 -9.91690 -9.91633 -9.91619 -9.91579 -9.91221 -9.90010 -9.88699 -9.88242 -9.87873 -9.87804 -9.87793 -1.00072 -0.92416 -0.82224 -0.78766 -0.73099 -0.71511 -0.69307 -0.68427 -0.65764 -0.63432 -0.60883 -0.59843 -0.57499 -0.55659 -0.54326 -0.52094 -0.49915 -0.48733 -0.47857 -0.44063 -0.43524 -0.42705 -0.41529 -0.41014 -0.40055 -0.39729 -0.38738 -0.38634 -0.38238 -0.37081 -0.36619 -0.35507 -0.35082 -0.34272 -0.33630 -0.33225 -0.32815 -0.32566 -0.32163 -0.31199 -0.30944 -0.30716 -0.30279 -0.29490 -0.28541 -0.27748 -0.27546 -0.27215 -0.24923 -0.23626 -0.23560 -0.22580 -0.16819</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08524 -0.04603 0.00364 0.05258 0.07254 0.08577 0.09140 0.10016 0.10179 0.10364 0.11102 0.11612 0.11865 0.12513 0.12763 0.13336 0.13429 0.13766 0.14189 0.14957 0.15016 0.15560 0.15935 0.16196 0.16516 0.17164 0.17509 0.17740 0.18266 0.18415 0.19339 0.19679 0.20364 0.20434 0.20685 0.21217 0.21645 0.22143 0.23029 0.23532 0.24204 0.24674 0.25751 0.26316 0.26594 0.27045 0.27704 0.28521 0.28597 0.29361 0.29971 0.30458 0.30980 0.32280 0.32670 0.33144 0.33753 0.34078 0.34467 0.35230 0.35365 0.36444 0.36722 0.36979 0.37916 0.38060 0.38353 0.38880 0.39509 0.40319 0.40621 0.41674 0.41966 0.43019 0.43372 0.44144 0.45517 0.46278 0.46878 0.47295 0.48138 0.48707 0.49366 0.50137 0.52067 0.52475 0.53410 0.54991 0.57047 0.57963 0.59336 0.60664 0.62122 0.65355 0.66617 0.68193 0.70576 0.73586 0.75865 0.77615 0.78767 0.81153 0.82883 0.85802 0.86680 0.88325 0.89632 0.90710 0.92200 0.93316 0.95047 0.95915 0.96064 0.97149 0.99089 1.00427 1.01561 1.03688 1.04416 1.05645 1.05936 1.06104 1.06814 1.08340 1.09310 1.10311 1.11393 1.12426 1.12627 1.13757 1.14594 1.15911 1.17380 1.18440 1.19461 1.22971 1.23641 1.26246 1.27059 1.29260 1.31151 1.32681 1.33553 1.35908 1.41906 1.48388 1.59426 1.71019 1.79119 22.27709 22.47183 22.47885 22.51485 22.54627 22.58348 22.59060 22.62403 22.63750 22.65050 22.65794 22.65933 22.66780 22.67364 22.68010 22.76589 31.54015 41.53405 41.56801</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.299179 -0.259548 -0.320838 -0.055331 -0.395219 -0.375545 -0.017773 0.008871 -0.742086 -0.737740 -0.712546 -0.709903 0.187252 0.211992 -0.341920 -0.341240 -0.221200 -0.218688 -0.223033 0.231433 0.176171 0.211778 0.208658 0.192617 0.227224 0.189683 0.242804 0.221497 0.230968 0.233682 0.221659 0.229708 0.243272 0.220495 0.204703 0.210541 0.212035 0.205417 0.214126 0.269911 0.269404 0.232981 0.230881 0.232021</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N 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="19">-0.299179 -0.259548 -0.078033 0.176102 -0.007270 0.025731 0.171910 0.236096 -0.055939 -0.043100 -0.076807 -0.078324 0.187252 0.211992 -0.072009 -0.071836 0.011782 0.012193 0.008988</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.72044327e-01 1.62683586e-01 5.19947357e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55386552e+02 1.37185002e+01 1.70894076e+02 -2.07832103e+01 1.41040858e+01 1.43821964e+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">-8.0581 -0.0011 -0.0009 0.0006 2.4851 9.0894 17.8372 22.2516 28.1052</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">17.2392 22.1788 27.9008 41.9525 66.0457 70.7992 81.9073 113.1895 115.0283 129.7733 157.9854 172.9854 192.6278 211.3363 231.3667 239.1328 250.6014 265.9940 274.2069 280.9662 326.3269 369.0445 374.4521 397.0494 403.8058 422.8001 442.0099 452.6168 497.6456 554.8493 577.5416 614.2542 662.9986 678.7978 701.7356 719.4916 781.8733 793.0007 794.9820 802.3271 821.2228 855.4335 865.0371 906.4421 915.5097 940.9418 953.0073 954.5516 982.7420 990.3598 995.9023 1003.3035 1008.1146 1019.3676 1019.4162 1038.0058 1053.5305 1068.2590 1080.0076 1087.6579 1120.6323 1140.1877 1162.0808 1163.2826 1173.3962 1178.1870 1180.8026 1197.1889 1215.3785 1243.0852 1268.3272 1279.6153 1299.4055 1313.2911 1321.5245 1325.1192 1330.0757 1348.7232 1364.3173 1367.8524 1377.7496 1384.3022 1387.0341 1389.7001 1394.6582 1437.7400 1460.2258 1463.8612 1469.4504 1469.5742 1474.0519 1476.4971 1478.0251 1479.2361 1482.8528 1489.1767 1492.1407 1495.8227 1582.7306 1610.7852 1615.7585 2869.9684 2872.9409 2943.5439 2958.9743 2966.0935 2970.9736 2989.3417 2997.1614 3003.0358 3005.5740 3028.7592 3058.1975 3065.5097 3068.5984 3074.3520 3085.0203 3092.7004 3098.7884 3101.4839 3129.3405 3142.0446 3154.6448 3166.7432 3178.9699 3392.0067</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.2683 4.9689 2.5676 3.6349 3.6551 3.5030 4.9561 2.7718 2.2948 2.8253 4.7374 3.1185 1.4215 1.0843 1.7949 2.2589 1.2258 2.0970 2.4100 1.7751 3.4985 3.7866 2.5793 3.5487 2.8293 2.1294 3.7314 3.8589 3.0288 3.5563 2.5124 6.4390 6.4647 5.0452 1.6061 1.4422 1.2855 4.7285 2.1815 2.8418 2.3119 3.2596 1.2443 2.0053 1.1801 1.6993 1.3496 1.4202 1.5530 6.1108 1.3849 1.8660 1.3269 2.8543 1.5139 2.4094 2.9231 2.4342 1.7989 1.8360 1.6892 2.0962 2.0317 3.2460 1.0582 1.7915 1.1538 2.1082 1.4094 3.3270 1.1944 1.1698 1.4209 1.3234 1.3358 1.4583 1.4186 1.3646 1.3121 1.4367 1.2242 1.2348 1.3382 9.7738 1.2183 2.2430 1.0715 1.0521 1.0462 1.0496 1.0746 1.5770 1.5728 1.0655 1.0549 1.0517 1.0609 1.0859 7.1098 6.5172 8.9859 1.0794 1.0724 1.0675 1.0783 1.0355 1.0364 1.0366 1.0364 1.0837 1.0855 1.0990 1.0994 1.0991 1.0994 1.0986 1.0996 1.1000 1.1003 1.0994 1.0854 1.0891 1.0939 1.0980 1.0974 1.0733</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0007 0.0014 0.0012 0.0038 0.0094 0.0103 0.0196 0.0209 0.0179 0.0280 0.0697 0.0550 0.0311 0.0285 0.0566 0.0761 0.0454 0.0874 0.1068 0.0826 0.2195 0.3038 0.2131 0.3296 0.2718 0.2243 0.4295 0.4658 0.4419 0.6451 0.4937 1.4314 1.6743 1.3697 0.4660 0.4399 0.4630 1.7519 0.8123 1.0778 0.9186 1.4054 0.5486 0.9707 0.5828 0.8864 0.7222 0.7624 0.8837 3.5313 0.8093 1.1067 0.7946 1.7475 0.9269 1.5296 1.9115 1.6367 1.2363 1.2797 1.2499 1.6056 1.6165 2.5881 0.8584 1.4652 0.9478 1.7803 1.2266 3.0290 1.1320 1.1285 1.4136 1.3448 1.3744 1.5087 1.4786 1.4625 1.4389 1.5838 1.3691 1.3941 1.5169 11.1213 1.3961 2.7318 1.3462 1.3284 1.3310 1.3355 1.3757 2.0256 2.0243 1.3737 1.3667 1.3742 1.3917 1.4315 10.4936 9.9628 13.8218 5.2382 5.2152 5.4494 5.5625 5.3677 5.3901 5.4577 5.4852 5.7582 5.7772 5.9399 6.0580 6.0855 6.0996 6.1180 6.1660 6.1990 6.2253 6.2306 6.2627 6.3352 6.4143 6.4876 6.5341 7.2755</array>
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                        x3="-3.593408"
                        y3="1.602671"
                        z3="2.068791"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.480034"
                        y3="-0.93867"
                        z3="-1.436437"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.965502"
                        y3="2.275999"
                        z3="1.514017"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.844068"
                        y3="-0.2773"
                        z3="-2.004832"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.082855"
                        y3="1.329662"
                        z3="-0.526918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H25NO2/c1-12(2)10-11-17-13(3)14(4)19-16(18)15-8-6-5-7-9-15/h5-9,12-14,17H,10-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,19,17,18,15,16,5,6,7,4,8,14,13,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s1s4;s4;s8;s7;s7;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s8;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
