<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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="0.97337"
                        y3="-1.80718"
                        z3="-1.45846"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.86291"
                        y3="-0.05014"
                        z3="-0.33078"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.73076"
                        y3="1.18478"
                        z3="0.47787"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.24222"
                        y3="-0.51269"
                        z3="-0.64486"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63515"
                        y3="2.43246"
                        z3="-0.41798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.84676"
                        y3="-1.29699"
                        z3="0.53139"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47319"
                        y3="3.70444"
                        z3="0.42322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.28089"
                        y3="-1.73938"
                        z3="0.21436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77409"
                        y3="-0.78495"
                        z3="-0.81241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.37195"
                        y3="4.94865"
                        z3="-0.45562"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.89744"
                        y3="-2.51827"
                        z3="1.37393"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5932"
                        y3="-0.27509"
                        z3="-0.50977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.58823"
                        y3="-1.12881"
                        z3="-0.24045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97333"
                        y3="-0.71309"
                        z3="0.03594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.25158"
                        y3="0.40189"
                        z3="0.84298"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.03417"
                        y3="-1.45583"
                        z3="-0.51178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.57593"
                        y3="0.76995"
                        z3="1.09598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.35473"
                        y3="-1.07782"
                        z3="-0.26147"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.62817"
                        y3="0.0338"
                        z3="0.54337"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.83949"
                        y3="1.10779"
                        z3="1.13958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.60872"
                        y3="1.26893"
                        z3="1.15813"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1985"
                        y3="-1.16587"
                        z3="-1.55201"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.87139"
                        y3="0.36502"
                        z3="-0.90316"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7893"
                        y3="2.33236"
                        z3="-1.12578"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53694"
                        y3="2.50991"
                        z3="-1.05617"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.21566"
                        y3="-2.18313"
                        z3="0.74697"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83096"
                        y3="-0.68791"
                        z3="1.45398"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.32888"
                        y3="3.8095"
                        z3="1.1194"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.57082"
                        y3="3.62536"
                        z3="1.06113"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.90861"
                        y3="-0.85721"
                        z3="-0.01851"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.28634"
                        y3="-2.36713"
                        z3="-0.69955"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51178"
                        y3="4.89748"
                        z3="-1.1334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.25704"
                        y3="5.85425"
                        z3="0.15102"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.26688"
                        y3="5.08122"
                        z3="-1.0748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.31933"
                        y3="-3.42109"
                        z3="1.60451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.91923"
                        y3="-2.83635"
                        z3="1.13793"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.9430"
                        y3="-1.91648"
                        z3="2.28836"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.73928"
                        y3="0.80282"
                        z3="-0.57063"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.41038"
                        y3="-2.21317"
                        z3="-0.22783"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.43539"
                        y3="0.97552"
                        z3="1.27819"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.82512"
                        y3="-2.32179"
                        z3="-1.13926"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.78754"
                        y3="1.63323"
                        z3="1.72491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.17392"
                        y3="-1.65132"
                        z3="-0.69307"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.65882"
                        y3="0.32374"
                        z3="0.73931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" 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="C17H25NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;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-2196.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=000221469.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">000221469</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 3 4 9 5 20 21 6 22 23 7 24 25 8 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 13 38 14 39 15 16 17 40 18 41 19 42 19 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2256 1.482 1.4883 1.3991 1.539 1.1127 1.1138 1.5376 1.1187 1.1104 1.5336 1.1075 1.1075 1.5339 1.1091 1.1056 1.5267 1.1081 1.1079 1.5269 1.1075 1.1088 1.4903 1.0963 1.0961 1.0963 1.0966 1.0959 1.0956 1.3385 1.0895 1.4723 1.0989 1.4043 1.4061 1.3976 1.0884 1.3962 1.0896 1.398 1.0889 1.3994 1.0892 1.0884</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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 10 10 28 6 6 6 11 11 30 1 1 2 7 7 7 32 32 33 8 8 8 35 35 36 9 9 13 12 12 14 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="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 9 9 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 2 12 12 32 33 34 33 34 34 35 36 37 36 37 37 13 38 38 14 39 39 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="78">117.1776 123.7847 119.0365 111.3132 109.7704 109.0206 110.6409 110.0735 105.8662 111.1904 108.4436 109.1811 109.7469 111.0004 107.1602 111.0817 110.2554 109.972 110.1744 110.1262 105.0672 110.8913 109.4229 110.5934 109.9841 110.1634 105.6538 111.5439 109.9808 110.0388 109.6093 109.6097 105.9011 111.5726 110.0999 109.7691 109.7037 109.5835 105.9556 119.5366 122.7918 117.6716 111.7091 111.2052 111.6881 107.3666 107.2754 107.3532 111.5182 111.1624 111.7426 107.3297 107.376 107.4811 120.3109 116.7542 122.8633 123.8522 120.7563 115.3859 121.2306 119.1765 119.5909 120.0584 119.9794 119.9605 120.0488 119.9586 119.9904 120.1968 119.8347 119.9685 120.1981 119.8531 119.9487 119.9045 120.0834 120.0121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 2 2 9 9 38 38 12 12 39 39 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="106">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 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="106">3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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="106">5 20 21 5 20 21 6 22 23 6 22 23 1 12 1 12 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 38 13 38 14 39 14 39 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="106">91.4297 -145.7283 -30.1843 -88.1462 34.6957 150.2397 81.5128 -157.7381 -41.2946 -98.8903 21.8588 138.3023 -178.953 1.1155 1.4785 -178.453 178.977 56.5487 -58.8508 56.6361 -65.7922 178.8083 -60.0237 177.5481 62.1485 -178.5476 59.9544 -56.0301 61.4734 -60.0246 -176.009 -56.7937 -178.2917 65.7239 -179.7845 58.3812 -57.9095 -57.3094 -179.1437 64.5656 58.1328 -63.7015 -179.9922 179.9065 57.8501 -58.4183 -58.9257 179.018 62.7495 57.1395 -64.9168 178.8147 60.0988 -179.9626 -60.0553 -177.8524 -57.9139 61.9934 -62.0237 57.9148 177.8221 59.9076 179.6415 -60.2808 -177.808 -58.0741 62.0035 -61.8749 57.859 177.9367 37.1578 -139.8521 -142.913 40.077 -178.4395 0.6603 -1.6183 177.4814 -41.4426 139.0755 139.4137 -40.0682 -179.6104 -0.0813 -0.1306 179.3984 -179.9975 -0.5401 0.512 179.9694 -0.2427 179.8016 -179.7718 0.2725 -0.5217 179.5712 -179.9789 0.114 0.2358 -179.8273 -179.8086 0.1283 0.1473 -179.7896 -179.9456 0.1174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</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= 11474 LenP2D= 35376.</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= 1.02D-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="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 14 out of a maximum of 238</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">0.00153 0.00221 0.00258 0.00273 0.00312 0.00338 0.00400 0.00412 0.00461 0.00685 0.00863 0.01768 0.01867 0.01936 0.02033 0.02058 0.02085 0.02104 0.02110 0.02120 0.02122 0.02163 0.02486 0.02935 0.03490 0.03525 0.03526 0.03537 0.04012 0.04221 0.04785 0.04805 0.04828 0.04842 0.05245 0.05328 0.05430 0.05493 0.05504 0.05560 0.05573 0.08140 0.08262 0.08343 0.08357 0.09416 0.09637 0.12060 0.12157 0.12200 0.12222 0.12673 0.13009 0.15268 0.15880 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16014 0.16020 0.16119 0.16210 0.20930 0.21896 0.21912 0.21964 0.21998 0.22002 0.22048 0.22238 0.22321 0.23052 0.23264 0.23639 0.25049 0.25240 0.26152 0.28396 0.28809 0.28855 0.29087 0.29456 0.29725 0.30577 0.31884 0.32249 0.32419 0.32604 0.32701 0.32736 0.32804 0.32829 0.32873 0.32890 0.32922 0.33079 0.33668 0.33830 0.34073 0.34098 0.34123 0.34132 0.34161 0.34226 0.34736 0.34855 0.34910 0.34934 0.34944 0.34989 0.34999 0.36028 0.37157 0.41489 0.41638 0.44711 0.45260 0.45779 0.46056 0.47270 0.57683 0.78771</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.96001440D-09.</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">0.00036418 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.41941 2.79630 2.80021 2.64068 2.92540 2.08986 2.09180 2.92295 2.08569 2.09429 2.92047 2.09391 2.09482 2.92042 2.09111 2.09779 2.91733 2.09646 2.09727 2.91741 2.09748 2.09507 2.82276 2.09019 2.08871 2.09032 2.09009 2.08913 2.09104 2.58329 2.06865 2.77968 2.07878 2.69536 2.69265 2.66094 2.07091 2.66579 2.07274 2.67798 2.07094 2.67187 2.07032 2.07042 2.04565 2.18202 2.05552 1.98627 1.92429 1.87325 1.92267 1.90340 1.84805 1.97083 1.87734 1.89123 1.90558 1.92206 1.89495 1.96173 1.90874 1.90401 1.91657 1.91438 1.85533 1.95730 1.89235 1.91781 1.91627 1.90946 1.86849 1.96661 1.90914 1.90933 1.91147 1.90995 1.85393 1.96573 1.91137 1.90380 1.91137 1.91161 1.85675 2.10665 2.11944 2.05708 1.93732 1.94495 1.93792 1.88203 1.87743 1.88144 1.93517 1.94557 1.93842 1.88178 1.87851 1.88169 2.08826 2.08656 2.10830 2.22571 2.01676 2.04070 2.15457 2.06850 2.06012 2.10921 2.09279 2.08119 2.11494 2.07543 2.09282 2.10085 2.09129 2.09104 2.09496 2.09248 2.09575 2.08628 2.09748 2.09942 1.66288 -2.44991 -0.44483 -1.48070 0.68970 2.69478 1.50955 -2.66997 -0.62451 -1.63021 0.47345 2.51892 -3.11512 0.03389 0.02448 -3.10969 -3.09206 1.05772 -0.96477 1.01986 -1.11355 -3.13604 -1.00133 -3.13473 1.12596 -3.12927 1.03517 -1.00152 1.06645 -1.05229 -3.08898 -1.01259 -3.13133 1.11516 -3.12202 1.03068 -0.99335 -0.99305 -3.12354 1.13562 1.03978 -1.09071 -3.11473 3.13626 1.00491 -1.02063 -1.04197 3.10985 1.08431 1.00375 -1.12761 3.13004 1.04664 -3.13854 -1.04087 -3.10737 -1.00937 1.08830 -1.08168 1.01632 3.11400 1.03428 3.13094 -1.05350 -3.11754 -1.02089 1.07786 -1.08758 1.00908 3.10782 0.00057 -3.12929 3.13469 0.00483 -3.13095 0.00334 -0.00124 3.13305 -0.01800 3.12287 3.13098 -0.01134 3.13929 -0.00405 -0.00158 3.13826 -3.13920 0.00113 0.00172 -3.14115 0.00039 3.14136 -3.13946 0.00151 -0.00065 3.14065 -3.14096 0.00034 0.00072 -3.14141 -3.14025 0.00080 -0.00059 3.14155 3.14129 0.00024</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">0.000021 0.000004 0.001955 0.000364</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.012511e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 3 4 9 5 20 21 6 22 23 7 24 25 8 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 13 38 14 39 15 16 17 40 18 41 19 42 19 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2803 1.4797 1.4818 1.3974 1.5481 1.1059 1.1069 1.5468 1.1037 1.1082 1.5454 1.1081 1.1085 1.5454 1.1066 1.1101 1.5438 1.1094 1.1098 1.5438 1.1099 1.1087 1.4937 1.1061 1.1053 1.1062 1.106 1.1055 1.1065 1.367 1.0947 1.4709 1.1 1.4263 1.4249 1.4081 1.0959 1.4107 1.0968 1.4171 1.0959 1.4139 1.0956 1.0956</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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 10 10 28 6 6 6 11 11 30 1 1 2 7 7 7 32 32 33 8 8 8 35 35 36 9 9 13 12 12 14 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="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 9 9 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 2 12 12 32 33 34 33 34 34 35 36 37 36 37 37 13 38 38 14 39 39 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="78">117.207 125.0204 117.7726 113.8047 110.2539 107.3292 110.1607 109.0568 105.8855 112.9201 107.5637 108.3598 109.1816 110.126 108.5727 112.399 109.3628 109.0918 109.8112 109.6857 106.3023 112.145 108.4237 109.8824 109.7942 109.4041 107.0564 112.6784 109.3859 109.3964 109.5194 109.4318 106.2226 112.628 109.5137 109.0799 109.5136 109.5273 106.3837 120.702 121.4349 117.8617 111.0001 111.4374 111.0347 107.8323 107.5686 107.7987 110.877 111.4727 111.0631 107.8183 107.6309 107.8131 119.6485 119.5513 120.7967 127.5237 115.5516 116.9235 123.4475 118.5161 118.0363 120.8489 119.9079 119.2432 121.1773 118.9132 119.9095 120.37 119.8221 119.808 120.0325 119.8901 120.0774 119.5351 120.1768 120.2881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 2 2 9 9 38 38 12 12 39 39 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="105">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 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="105">3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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="105">5 20 21 5 20 21 6 22 23 6 22 23 1 12 1 12 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 38 13 38 14 39 14 39 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="105">95.276 -140.3695 -25.4867 -84.8376 39.5169 154.3998 86.4906 -152.9783 -35.7816 -93.4043 27.1268 144.3234 -178.483 1.942 1.4029 -178.1721 -177.1618 60.6029 -55.2772 58.4335 -63.8018 -179.6818 -57.3717 -179.6071 64.5129 -179.294 59.3111 -57.3829 61.1032 -60.2917 -176.9857 -58.0171 -179.412 63.894 -178.8785 59.0534 -56.9147 -56.8974 -178.9655 65.0663 59.5752 -62.4929 -178.4611 179.6947 57.5769 -58.478 -59.7006 178.1815 62.1266 57.5108 -64.607 179.3381 59.968 -179.8252 -59.6375 -178.0393 -57.8325 62.3553 -61.9757 58.2311 178.4188 59.2601 179.3896 -60.3613 -178.622 -58.4926 61.7565 -62.3135 57.816 178.0651 0.0326 -179.2952 179.6043 0.2766 -179.3903 0.1914 -0.0711 179.5107 -1.0316 178.927 179.3917 -0.6497 179.8684 -0.2323 -0.0905 179.8089 -179.8626 0.0645 0.0983 -179.9746 0.0221 179.9867 -179.8779 0.0867 -0.0373 179.9462 -179.9637 0.0197 0.0413 -179.9897 -179.9233 0.0457 -0.0338 179.9973 179.9828</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.973374"
                                 y3="-1.807175"
                                 z3="-1.458463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.862909"
                                 y3="-0.050142"
                                 z3="-0.330784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.730756"
                                 y3="1.184775"
                                 z3="0.477869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.242218"
                                 y3="-0.512687"
                                 z3="-0.644861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.635154"
                                 y3="2.432459"
                                 z3="-0.417984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.846755"
                                 y3="-1.296991"
                                 z3="0.531388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.473188"
                                 y3="3.704438"
                                 z3="0.423218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.280894"
                                 y3="-1.739379"
                                 z3="0.214361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.774085"
                                 y3="-0.784954"
                                 z3="-0.812414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.371947"
                                 y3="4.948645"
                                 z3="-0.455622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.897438"
                                 y3="-2.518267"
                                 z3="1.373931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.593201"
                                 y3="-0.275089"
                                 z3="-0.509771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.588228"
                                 y3="-1.12881"
                                 z3="-0.24045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.973334"
                                 y3="-0.71309"
                                 z3="0.035935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.251576"
                                 y3="0.401893"
                                 z3="0.842976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.034169"
                                 y3="-1.45583"
                                 z3="-0.51178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.575932"
                                 y3="0.76995"
                                 z3="1.095975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.354732"
                                 y3="-1.077823"
                                 z3="-0.261465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.628172"
                                 y3="0.033795"
                                 z3="0.543365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.839494"
                                 y3="1.107786"
                                 z3="1.139581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.608723"
                                 y3="1.268931"
                                 z3="1.158128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.198505"
                                 y3="-1.165873"
                                 z3="-1.552006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.871389"
                                 y3="0.365018"
                                 z3="-0.903157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.789302"
                                 y3="2.332359"
                                 z3="-1.125776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.53694"
                                 y3="2.509909"
                                 z3="-1.056174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.215659"
                                 y3="-2.183129"
                                 z3="0.746974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.830955"
                                 y3="-0.687911"
                                 z3="1.453983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.328884"
                                 y3="3.809503"
                                 z3="1.119403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.57082"
                                 y3="3.625364"
                                 z3="1.061126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.908611"
                                 y3="-0.857213"
                                 z3="-0.01851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.286336"
                                 y3="-2.367131"
                                 z3="-0.699553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.511775"
                                 y3="4.897484"
                                 z3="-1.133396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.257043"
                                 y3="5.854249"
                                 z3="0.151024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.266884"
                                 y3="5.081223"
                                 z3="-1.074803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.319331"
                                 y3="-3.421089"
                                 z3="1.604512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.919231"
                                 y3="-2.836352"
                                 z3="1.13793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.9430"
                                 y3="-1.916476"
                                 z3="2.288363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.739281"
                                 y3="0.80282"
                                 z3="-0.570628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.410379"
                                 y3="-2.213174"
                                 z3="-0.227833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.435392"
                                 y3="0.975516"
                                 z3="1.278186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.825119"
                                 y3="-2.321791"
                                 z3="-1.139256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.787542"
                                 y3="1.633231"
                                 z3="1.724914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.173922"
                                 y3="-1.651318"
                                 z3="-0.69307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.658819"
                                 y3="0.323744"
                                 z3="0.739314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" 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="C17H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;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 2.269383 0.000000 3.643456 1.482027 0.000000 2.735928 1.488316 2.535038 0.000000 4.415319 2.494551 1.538963 3.362739 0.000000 3.532154 2.496721 3.261821 1.537582 4.438613 0.000000 5.845376 3.849321 2.533383 4.696212 1.533553 5.537130 0.000000 4.621435 3.851406 4.606907 2.529671 5.576335 1.533939 6.646607 0.000000 1.225574 1.399090 2.541630 2.488751 3.353917 3.392534 4.708521 4.719801 0.000000 6.841466 5.024390 3.894466 5.775801 2.530195 6.790201 1.526650 7.775501 5.775716 0.000000 5.724903 5.027437 5.645944 3.892052 6.774047 2.531145 7.694147 1.526891 5.833800 8.920880 0.000000 2.387773 2.472876 2.916747 3.845145 3.507821 4.673490 4.580073 6.097008 1.490311 5.581410 7.120995 0.000000 2.916426 3.616909 4.109053 4.886345 4.806698 5.492091 5.759601 6.911185 2.454771 6.763460 7.782802 1.338451 0.000000 4.359673 4.895225 5.091725 6.255936 5.598096 6.862946 6.279817 8.319699 3.842917 7.153904 9.150929 2.480861 1.472321 0.000000 5.294035 5.266878 5.056663 6.724543 5.439977 7.305450 5.779827 8.819481 4.511637 6.613341 9.618404 3.058625 2.506709 1.404251 0.000000 5.108340 6.065002 6.417676 7.338463 6.875232 7.951251 7.604838 9.347624 4.864130 8.381321 10.164718 3.637913 2.482577 1.406067 2.428775 0.000000 6.630349 6.645816 6.350468 8.111667 6.605573 8.690953 6.756898 10.209358 5.889173 7.432779 10.980943 4.419578 3.783873 2.427223 1.397638 2.798657 0.000000 6.481488 7.290766 7.474631 8.624032 7.823368 9.238182 8.364168 10.666799 6.160496 9.033506 11.461271 4.835102 3.766908 2.427454 2.798681 1.396221 2.421454 0.000000 7.139811 7.542379 7.448682 8.966289 7.709325 9.567935 7.994834 11.057129 6.595254 8.611352 11.833957 5.153197 4.276349 2.804191 2.423525 2.423460 1.398038 1.399362 0.000000 3.907013 2.133108 1.112717 3.403417 2.194047 3.898265 2.767191 5.356157 2.719748 4.192896 6.227839 2.585599 3.577804 4.367068 4.162104 5.749062 5.426129 6.716268 6.583284 0.000000 4.356988 2.124394 1.113849 2.612709 2.187639 2.917102 2.785898 4.132932 3.386351 4.204057 5.020467 3.926602 5.031857 6.028854 5.932468 7.371630 7.202230 8.422536 8.351643 1.776649 0.000000 2.317591 2.126042 3.435146 1.118693 4.083879 2.185852 5.531560 2.790216 2.563183 6.475006 4.204083 4.031970 4.963302 6.388910 7.056725 7.312846 8.438074 8.650498 9.150957 4.240177 3.690656 0.000000 3.664052 2.129310 2.676106 1.110378 3.083902 2.195632 4.319996 2.768400 3.305142 5.239956 4.195633 4.527367 5.698958 6.992456 7.333960 8.121977 8.690094 9.360281 9.614770 3.730532 2.580752 1.793713 0.000000 4.156959 2.731475 2.185169 3.787131 1.107454 5.026569 2.179377 6.208818 3.133060 2.762885 7.474635 3.014890 4.291403 4.978128 4.891971 6.163866 6.013571 7.079938 7.018077 2.575644 3.107634 4.268906 3.663229 0.000000 4.609099 2.744881 2.181559 3.130924 1.107476 4.327639 2.178777 5.215361 3.744756 2.768629 6.517738 4.225228 5.560818 6.476384 6.446504 7.694344 7.632310 8.705278 8.680940 3.109439 2.539353 3.767611 2.530756 1.758012 0.000000 3.167513 2.746112 3.690546 2.174462 5.015852 1.109054 6.148534 2.178483 3.216810 7.463760 2.774406 4.441558 5.016366 6.400799 6.965392 7.394148 8.339746 8.700015 9.119734 4.078041 3.529042 2.514043 3.105796 5.457475 5.073126 0.000000 4.230941 2.732279 2.978353 2.186884 4.250001 1.105626 5.090606 2.178204 3.806629 6.439260 2.761696 4.857974 5.695001 6.950528 7.191888 8.143347 8.539864 9.352627 9.530224 3.503172 2.326072 3.108764 2.581938 5.002883 4.266312 1.764689 0.000000 6.326916 4.149341 2.767403 4.756904 2.177400 5.359662 1.108119 6.350083 5.220953 2.166582 7.269115 5.279837 6.448248 7.052749 6.544444 8.418606 7.544264 9.210359 8.826241 3.085120 2.556231 5.713758 4.281886 3.097272 2.542709 6.069325 4.753409 0.000000 6.001905 4.137179 2.764438 5.212507 2.177980 5.936493 1.107902 7.189039 4.796079 2.166426 8.137254 4.363049 5.381241 5.695106 5.004904 7.035516 5.885886 7.679934 7.182962 2.533089 3.116927 6.057156 5.038057 2.549929 3.097229 6.390028 5.420992 1.768641 0.000000 5.228045 4.137219 4.676599 2.760555 5.407768 2.178771 6.377834 1.107463 5.196043 7.381082 2.167514 6.546279 7.505039 8.883281 9.286363 9.972990 10.668429 11.268123 11.584773 5.558628 4.098076 3.129146 2.535098 6.132433 4.876723 3.097743 2.552166 5.990620 7.053448 0.000000 4.414877 4.150215 5.161832 2.760502 6.037092 2.175502 7.257042 1.108757 4.782931 8.300754 2.166939 6.243526 7.000275 8.455705 9.107295 9.366832 10.503786 10.727841 11.244366 5.935644 4.882780 2.555139 3.083532 6.518450 5.609980 2.532588 3.094452 7.085614 7.825987 1.769434 0.000000 6.728387 5.191219 4.226854 6.079797 2.801811 7.229462 2.184198 8.283049 5.697538 1.096308 9.501864 5.325917 6.443880 6.707597 6.187018 7.836875 6.920361 8.419053 8.010365 4.431211 4.776470 6.645152 5.646527 2.580106 3.131736 7.809088 6.993434 3.092037 2.537263 7.967769 8.703981 0.000000 7.833794 5.954918 4.704808 6.716564 3.489324 7.615216 2.177727 8.594101 6.726104 1.096057 9.650274 6.436524 7.550625 7.812764 7.108771 9.048397 7.795295 9.588500 9.024290 4.866262 4.885329 7.480087 6.170718 3.775276 3.778898 8.294021 7.150006 2.503515 2.503421 8.167591 9.195095 1.766510 0.000000 7.019287 5.200737 4.228538 5.694555 2.801151 6.764426 2.183932 7.567484 6.058822 1.096300 8.770945 6.098313 7.356803 7.890988 7.485146 9.096885 8.373977 9.832822 9.509306 4.767509 4.431298 6.334181 4.984625 3.121234 2.585524 7.549163 6.490299 2.536859 3.091658 7.045776 8.045861 1.765673 1.766352 0.000000 5.556427 5.201491 5.946527 4.222899 7.206086 2.798547 8.182995 2.182234 5.783598 9.480424 1.096569 7.023215 7.508182 8.863520 9.415709 9.789224 10.758236 11.086405 11.528663 6.387160 5.435342 4.421256 4.766502 7.815229 7.070904 2.587151 3.115796 7.839615 8.514466 3.091102 2.533897 9.990365 10.229697 9.422604 0.000000 6.569146 5.957053 6.597379 4.700871 7.622513 3.489647 8.541202 2.177264 6.765715 9.691127 1.095872 8.106270 8.785926 10.177695 10.677947 11.162632 12.047653 12.478017 12.885208 7.247029 5.952666 4.885699 4.868690 8.331625 7.252660 3.781004 3.775333 8.077067 9.058808 2.505134 2.502570 10.296923 10.419256 9.446085 1.766153 0.000000 6.224776 5.195217 5.535219 4.227133 6.692913 2.804455 7.419748 2.184315 6.132931 8.692173 1.095634 7.296960 7.983402 9.274836 9.591882 10.372892 10.921841 11.612222 11.863414 6.042486 4.747805 4.779549 4.436506 7.501303 6.509997 3.144101 2.581917 6.871327 7.815268 2.538678 3.092239 9.361447 9.322584 8.590256 1.766487 1.767115 0.000000 3.245537 2.748902 2.710409 4.193853 2.883915 5.162884 3.781816 6.581906 2.206754 4.653856 7.671829 1.089464 2.135632 2.767109 2.910437 3.995153 4.183125 4.993475 5.072833 2.347413 3.796707 4.510545 4.643331 2.232542 3.726061 5.127720 5.216166 4.616274 3.513651 6.874228 6.809792 4.318347 5.479327 5.253185 7.699313 8.649598 7.760237 0.000000 2.713220 3.924757 4.680898 4.971139 5.558177 5.390108 6.614904 6.722585 2.674590 7.686669 7.487518 2.122132 1.098924 2.182351 3.372716 2.745627 4.546672 4.104640 4.840805 4.237986 5.495373 4.908369 5.916098 5.129012 6.210877 4.727725 5.711962 7.215939 6.298817 7.446480 6.715074 7.421333 8.505409 8.212664 7.078527 8.463809 7.777625 3.108714 0.000000 5.181921 4.702781 4.247480 6.176416 4.644246 6.722155 4.843035 8.248845 4.215520 5.769547 9.036135 2.855603 2.729859 2.164246 1.088397 3.416359 2.158094 3.887065 3.408907 3.280485 5.054068 6.658553 6.701228 4.244845 5.703305 6.495660 6.485754 5.545721 4.013243 8.640758 8.643484 5.466567 6.221463 6.671191 8.920334 10.102425 8.920848 2.514902 3.672396 0.000000 4.836554 6.178000 6.766007 7.311945 7.275830 7.918265 8.174889 9.224476 4.860182 8.963040 10.044044 3.876923 2.689747 2.166687 3.417111 1.089641 3.888295 2.158168 3.410425 6.222034 7.717874 7.130063 8.155423 6.553943 7.989244 7.290380 8.246813 8.975860 7.715868 9.906895 9.122171 8.421794 9.712920 9.587558 9.610291 10.995063 10.359971 4.428197 2.583304 4.318287 0.000000 7.426873 7.161574 6.651650 8.642791 6.817756 9.195748 6.721685 10.725189 6.573990 7.327074 11.468519 5.121328 4.661238 3.413096 2.157128 3.887502 1.088851 3.408404 2.158915 5.681746 7.426890 9.074697 9.137407 6.302095 7.883594 8.920325 8.929703 7.466346 5.755107 11.119781 11.106933 6.848945 7.538642 8.336186 11.300864 12.544730 11.316467 4.727316 5.478438 2.482894 4.977140 0.000000 7.189851 8.202784 8.479296 9.484856 8.816721 10.101426 9.402580 11.491040 7.002830 10.027763 12.277696 5.750831 4.637507 3.414013 3.887830 2.156299 3.408342 1.089152 2.160144 7.756241 9.438731 9.424214 10.247830 8.033891 9.660578 9.514241 10.277916 10.266613 8.741403 12.127376 11.482593 9.369058 10.595531 10.803705 11.853516 13.273565 12.481148 5.964320 4.819074 4.976215 2.483041 4.307779 0.000000 8.223224 8.596787 8.437695 10.032253 8.635740 10.631891 8.812409 12.128017 7.673665 9.344024 12.889506 6.221779 5.364769 3.892630 3.409715 3.408945 2.159797 2.160230 1.088439 7.549810 9.325026 10.229171 10.657612 7.936473 9.621075 10.187727 10.562649 9.647476 7.954366 12.645523 12.328742 8.708821 9.674370 10.275836 12.579683 13.946632 12.892788 6.081644 5.909099 4.307264 4.307869 2.487537 2.487513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4424414 0.1572605 0.1247003</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.91556 -9.91081 -9.90649 -9.90587 -9.90579 -9.90546 -9.90454 -9.90365 -9.89814 -9.89747 -9.88798 -9.88640 -9.88303 -9.87518 -0.95368 -0.84113 -0.79043 -0.73226 -0.72847 -0.71503 -0.68246 -0.67571 -0.66337 -0.64357 -0.59198 -0.58179 -0.56050 -0.55061 -0.53109 -0.52085 -0.51319 -0.47580 -0.46760 -0.45414 -0.43347 -0.41916 -0.41285 -0.40898 -0.40390 -0.39987 -0.38203 -0.37944 -0.37896 -0.37208 -0.35839 -0.35413 -0.35305 -0.34643 -0.33936 -0.33244 -0.32157 -0.31287 -0.30874 -0.30554 -0.30397 -0.30193 -0.29697 -0.29294 -0.28789 -0.28710 -0.27580 -0.26172 -0.23176 -0.21279 -0.19128 -0.18677</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.06977 -0.03851 -0.01573 0.03492 0.06732 0.07775 0.08674 0.09151 0.09559 0.10023 0.10138 0.10457 0.10910 0.12412 0.13219 0.13576 0.13920 0.14139 0.14712 0.15074 0.15396 0.15453 0.16035 0.16753 0.17053 0.17400 0.17671 0.17866 0.18203 0.18523 0.19137 0.19573 0.20491 0.20803 0.21352 0.21815 0.22285 0.22821 0.23473 0.23666 0.24007 0.24688 0.25489 0.26415 0.26663 0.26827 0.27069 0.27632 0.28153 0.28874 0.29570 0.30431 0.30527 0.31559 0.31948 0.32559 0.33237 0.33471 0.33998 0.34507 0.35720 0.36066 0.36330 0.36708 0.37176 0.37918 0.38139 0.39028 0.39412 0.39769 0.40271 0.40884 0.41533 0.42952 0.43525 0.43795 0.44716 0.45225 0.45960 0.47170 0.47723 0.49008 0.49589 0.49962 0.51020 0.51296 0.52604 0.53673 0.55060 0.57569 0.58491 0.60251 0.60560 0.61098 0.63058 0.64745 0.65612 0.66427 0.67209 0.71208 0.74249 0.75199 0.77511 0.81133 0.84090 0.85429 0.86868 0.87809 0.89478 0.90968 0.91814 0.92085 0.93177 0.95438 0.96250 0.97217 0.98281 0.98780 0.99501 1.00683 1.03145 1.03590 1.04398 1.04870 1.05432 1.08317 1.09055 1.09209 1.10522 1.11979 1.12053 1.13222 1.14728 1.16532 1.16708 1.18707 1.20689 1.21356 1.21830 1.23950 1.25299 1.30419 1.31087 1.34955 1.37401 1.44007 1.48863 1.52321 1.54073 1.71868 22.29586 22.46258 22.48639 22.51230 22.53568 22.55490 22.57977 22.58926 22.60566 22.64636 22.65370 22.65758 22.67389 22.68129 22.68625 22.76062 22.79359 31.53076 41.58605</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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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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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="0.927949"
                                 y3="-1.927596"
                                 z3="-1.04005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.909899"
                                 y3="-0.022274"
                                 z3="-0.132151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.867911"
                                 y3="1.273585"
                                 z3="0.581018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.241351"
                                 y3="-0.527077"
                                 z3="-0.542223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.59655"
                                 y3="2.48631"
                                 z3="-0.342094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.945082"
                                 y3="-1.341533"
                                 z3="0.568584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.628997"
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                                 x3="-4.820427"
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                                 id="a39"
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                                 id="a40"
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                                 z3="0.909091">
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                                 id="a41"
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                                 y3="-2.478337"
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                           </atom>
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                                 id="a42"
                                 x3="-5.101508"
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                           </atom>
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                                 id="a43"
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                                 id="a44"
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                                 z3="0.571828">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" 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="C17H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.773755 0.000000 3.035529 2.760590 3.768800 2.167677 5.125702 1.106566 6.271980 2.184269 3.143396 7.620475 2.817520 4.402834 5.252791 6.623739 7.307393 7.545197 8.672815 8.877698 9.385215 4.113841 3.648339 2.491528 3.091635 5.551967 5.192777 0.000000 4.190789 2.770100 3.090305 2.189224 4.431073 1.110100 5.260839 2.181871 3.784148 6.667056 2.795556 4.877058 6.017362 7.291810 7.671694 8.423919 9.030487 9.681322 9.957270 3.525676 2.478810 3.095142 2.555876 5.164815 4.495775 1.782532 0.000000 6.423470 4.172021 2.805553 4.750388 2.181140 5.470825 1.109399 6.451462 5.272884 2.181407 7.454405 5.379643 6.682583 7.390857 6.980561 8.799330 8.070931 9.690656 9.372723 3.145265 2.563893 5.650450 4.201082 3.099037 2.531103 6.197203 4.925267 0.000000 6.167404 4.189184 2.788937 5.239418 2.181595 6.017690 1.109828 7.272049 4.904109 2.180595 8.262908 4.519398 5.678452 6.105618 5.472123 7.519255 6.447841 8.260067 7.797804 2.573474 3.093736 6.060223 5.018617 2.550414 3.098733 6.480812 5.518418 1.774945 0.000000 5.203398 4.170438 4.738247 2.790324 5.582009 2.183169 6.503416 1.109940 5.186060 7.604929 2.181770 6.560601 7.642447 9.046600 9.582725 10.086408 10.984561 11.430125 11.843484 5.556094 4.121359 3.143837 2.569052 6.346988 5.115439 3.099074 2.544105 6.057616 7.114893 0.000000 4.341751 4.174607 5.212262 2.790192 6.161505 2.176599 7.354878 1.108661 4.749912 8.467509 2.180994 6.224441 7.064764 8.524496 9.299209 9.372722 10.697444 10.764812 11.372425 5.947254 4.916110 2.580732 3.123407 6.681797 5.757019 2.524257 3.093718 7.136903 7.889905 1.776314 0.000000 6.907869 5.283854 4.270892 6.219230 2.838523 7.415779 2.197852 8.511963 5.796558 1.106080 9.765629 5.375617 6.312879 6.611264 6.005855 7.878978 6.822280 8.520987 8.055525 4.461142 4.795746 6.737210 5.816117 2.612045 3.185740 7.950296 7.206772 3.107716 2.545470 8.222417 8.897434 0.000000 8.006544 6.038888 4.767598 6.809024 3.534961 7.786217 2.202780 8.783464 6.834625 1.105297 9.898887 6.552236 7.636305 7.985108 7.285893 9.325311 8.080324 9.961566 9.405081 4.933380 4.915605 7.518314 6.247167 3.817370 3.829188 8.450386 7.361479 2.526162 2.527534 8.355581 9.340928 1.787136 0.000000 7.136404 5.268792 4.281485 5.809319 2.836497 6.976300 2.198343 7.817829 6.111574 1.106150 9.087845 6.118885 7.232320 7.818299 7.412384 9.113095 8.380051 9.919477 9.594798 4.816042 4.470976 6.366675 5.121574 3.149971 2.630347 7.719007 6.761145 2.549610 3.107720 7.320749 8.231833 1.784824 1.786812 0.000000 5.446624 5.259386 6.073706 4.269243 7.391882 2.830132 8.371364 2.196288 5.751904 9.725422 1.106026 7.019419 7.794822 9.145383 9.855357 9.964136 11.191071 11.290298 11.857839 6.450819 5.607712 4.458064 4.806326 7.985980 7.296605 2.626030 3.146502 8.034205 8.642677 3.107142 2.546706 10.219815 10.465475 9.707706 0.000000 6.504926 6.028487 6.726687 4.763491 7.837344 3.534889 8.736280 2.203429 6.762726 9.967585 1.105522 8.131450 9.030398 10.433154 11.097688 11.321135 12.473179 12.675718 13.212123 7.308332 6.097223 4.935465 4.929368 8.555316 7.522350 3.828612 3.816099 8.252361 9.184821 2.531191 2.526503 10.578478 10.673265 9.775018 1.787117 0.000000 6.165236 5.263293 5.677713 4.275047 6.920563 2.841834 7.637046 2.199027 6.126112 8.986747 1.106533 7.328616 8.332395 9.644471 10.133216 10.649414 11.475893 11.937583 12.321091 6.098685 4.929603 4.812272 4.468861 7.713587 6.804936 3.192150 2.613342 7.094080 7.945348 2.546548 3.108132 9.641373 9.597897 8.949522 1.785800 1.787468 0.000000 3.387898 2.701577 2.571595 4.177547 2.962286 5.012962 3.864277 6.496427 2.245559 4.855302 7.521723 1.094683 2.144625 2.832479 2.835915 4.230626 4.206661 5.253269 5.249053 2.073273 3.612375 4.564360 4.689123 2.433640 3.831120 4.903711 5.003913 4.632514 3.553048 6.837242 6.770745 4.577431 5.667384 5.461402 7.495085 8.537644 7.563827 0.000000 2.425179 3.985742 4.886603 4.956903 5.442628 5.658322 6.705814 6.903683 2.598461 7.561500 7.863582 2.091902 1.100041 2.199798 3.507683 2.663167 4.664838 4.072415 4.897060 4.713142 5.831683 4.687677 5.833070 4.808397 5.897978 5.092517 6.146999 7.424520 6.586956 7.557923 6.738405 7.153922 8.502707 7.933728 7.515071 8.778174 8.268709 3.083014 0.000000 5.209227 4.896862 4.578738 6.371819 4.638252 7.144616 5.054360 8.652720 4.277317 5.697002 9.594771 2.816053 2.797271 2.189536 1.095880 3.443288 2.165966 3.921868 3.438430 3.849401 5.551792 6.705090 6.857268 3.900456 5.594491 6.930425 7.057053 5.964769 4.407672 9.017629 8.923706 5.121922 6.285734 6.516650 9.482029 10.639277 9.579590 2.195380 3.879352 0.000000 4.771500 6.288269 6.990879 7.332958 7.371896 7.997343 8.451951 9.242756 4.933243 9.124470 10.119453 4.044571 2.678136 2.178219 3.437748 1.096849 3.915376 2.176269 3.439969 6.627682 7.989363 7.041963 8.181815 6.558099 7.924834 7.353766 8.432194 9.298878 8.162671 9.930879 9.042005 8.508257 9.982759 9.607174 9.666472 11.034065 10.514103 4.717408 2.380825 4.350808 0.000000 7.453961 7.379928 7.025658 8.850160 6.938476 9.594791 7.096104 11.110622 6.667432 7.440689 11.999286 5.175174 4.720336 3.455201 2.172232 3.914424 1.095895 3.438996 2.180191 6.243799 7.961499 9.129902 9.334225 6.135776 7.887211 9.306174 9.483745 8.040092 6.327630 11.501928 11.360003 6.692650 7.819946 8.338222 11.815402 13.057918 11.961449 4.679949 5.634766 2.488471 5.011271 0.000000 7.169371 8.380296 8.800410 9.578443 9.007945 10.258508 9.817869 11.589562 7.119043 10.310161 12.436072 5.945515 4.663531 3.458814 3.921628 2.174997 3.441024 1.095564 2.179906 8.261015 9.828148 9.394036 10.358930 8.098895 9.690772 9.638783 10.558994 10.756441 9.346592 12.244301 11.467424 9.542650 11.018906 10.932549 11.977279 13.395125 12.734639 6.281418 4.744444 5.017432 2.503560 4.347168 0.000000 8.243513 8.822472 8.821219 10.208108 8.840147 10.931112 9.270050 12.392144 7.802317 9.613525 13.255302 6.376596 5.421487 3.951581 3.443189 3.440877 2.183930 2.182209 1.095618 8.116479 9.823846 10.262780 10.843660 7.937446 9.681935 10.457918 11.004587 10.241430 8.609753 12.922845 12.465887 8.792789 10.110133 10.402885 12.914819 14.286112 13.367212 6.273910 5.971627 4.340001 4.346855 2.512628 2.515532 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4350234 0.1514439 0.1177548</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= 229 229 230 230 230 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="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= 11341 LenP2D= 34919.</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= 9.79D-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="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= 228 229 229 230 230 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">-791.242592622234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.255836150374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013243528140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.504873916156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249037765781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-790.414136149270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.090737766885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.580156030338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.166019881068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.681623920084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101467889746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.691523727262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009899807178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.692724289399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001200562137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693042080562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317791163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693059035515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016954953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019044243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039991272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693017345303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001698940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019565279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002219976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019542696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019610198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019612465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019612495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.693019612538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-791.693019613</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">7.881593347266e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.531666410185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.606006303111e+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">7.61421458e-02 1.23403798e+00 8.38762785e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004458692 -0.062826712 -0.036618539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003451520 0.007460923 0.003104449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482751 -0.006432671 -0.002426034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008902216 -0.002450823 -0.005184050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911664 0.000788846 0.003384464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779575 -0.002242435 -0.003529034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320497 0.001034971 0.000854514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826053 -0.000645960 -0.001236461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006405204 0.047501447 0.029316625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609905 0.006196876 0.001121190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005023439 -0.003018597 0.000262349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021791573 0.009891319 -0.000027689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019767214 -0.011536931 0.002796312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011423291 -0.004977314 -0.002722021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770722 0.006812290 0.001964602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001303327 -0.006879196 -0.000984347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000405656 0.009147431 0.005387148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007729278 -0.005918432 -0.004850420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010750057 0.002665229 0.001605374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481027 0.000451115 -0.003072092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549513 -0.000663878 -0.003534485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001962512 0.004839032 0.008040902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894779 0.000254270 0.002277715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640361 -0.000459331 0.001296612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621879 -0.000311123 0.001177228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366287 0.000630860 -0.002449853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419189 0.002696976 0.001211778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001000761 -0.000624866 0.000155085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001072382 -0.000919044 0.000108375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000183522 0.001738251 0.000066511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001091051 0.000090801 -0.000013604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202987 -0.001264795 -0.003628398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727662 0.005801106 0.003025203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005591609 -0.000132171 -0.003235001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964136 -0.004805302 0.000731956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006407025 -0.002197129 -0.000710114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143992 0.004533773 0.005399861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005280590 0.004386892 0.002241868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004307899 0.000714203 -0.003897500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004167428 0.001481313 0.002545722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673779 -0.003378329 -0.002286980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001103533 0.003638616 0.003037350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003500885 -0.002250657 -0.001853812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004738699 0.001179159 0.001147241</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062826712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009199497</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">-791.708767034889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785849898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018815009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785627011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000222887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785915716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785942225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785943538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785943599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708785943587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-791.708785944</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">7.874576291832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.497198745630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.589188731660e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.711657 -14.022477 -9.984715 -9.938056 -9.922425 -9.920927 -9.913269 -9.912971 -9.912285 -9.911546 -9.911541 -9.910557 -9.905836 -9.901813 -9.899929 -9.889708 -9.888287 -9.887178 -9.878952 -0.925910 -0.842534 -0.784435 -0.727936 -0.723971 -0.710959 -0.680821 -0.673499 -0.663695 -0.642916 -0.593620 -0.583654 -0.562282 -0.549612 -0.530236 -0.519803 -0.510368 -0.477021 -0.463926 -0.453470 -0.434006 -0.419574 -0.412254 -0.406204 -0.405116 -0.399428 -0.379418 -0.377970 -0.377003 -0.365844 -0.356610 -0.353756 -0.347440 -0.344613 -0.337761 -0.329247 -0.320596 -0.315356 -0.310038 -0.306288 -0.303178 -0.300586 -0.296068 -0.294506 -0.289005 -0.285887 -0.276632 -0.265328 -0.232342 -0.203186 -0.192551 -0.187423 -0.087395 -0.042562 -0.012046 0.047743 0.064650 0.077140 0.086239 0.088575 0.091046 0.097791 0.104874 0.105717 0.110017 0.123797 0.130550 0.133793 0.134705 0.137964 0.140741 0.146044 0.150116 0.155004 0.157199 0.161216 0.170685 0.171307 0.173117 0.177073 0.181339 0.184157 0.189037 0.196127 0.198930 0.205902 0.212697 0.216128 0.225534 0.227169 0.231450 0.235190 0.242842 0.245713 0.261669 0.263076 0.266367 0.269161 0.274322 0.277102 0.280801 0.282974 0.294485 0.299910 0.306462 0.311598 0.317514 0.322205 0.326972 0.329705 0.337604 0.342826 0.349319 0.352277 0.358744 0.362531 0.366406 0.369936 0.378284 0.383497 0.390357 0.396251 0.400615 0.411073 0.414631 0.422034 0.425248 0.433637 0.437139 0.448497 0.457561 0.460535 0.468580 0.476550 0.480469 0.486798 0.500598 0.505253 0.516664 0.524242 0.535378 0.556724 0.580795 0.587767 0.596921 0.610484 0.633595 0.636992 0.662155 0.663790 0.702279 0.732942 0.737969 0.755893 0.785199 0.824793 0.844067 0.849422 0.862145 0.871463 0.896560 0.905221 0.921752 0.922698 0.940520 0.948862 0.958533 0.978268 0.982334 0.991082 0.998494 1.018140 1.026270 1.038379 1.041397 1.050192 1.072073 1.075603 1.084799 1.094475 1.109920 1.125387 1.130605 1.140093 1.148280 1.149134 1.174656 1.192857 1.196052 1.208940 1.221609 1.240321 1.268149 1.292651 1.308173 1.371943 1.387845 1.448016 1.488102 1.537805 1.559982 1.737900 22.290650 22.465478 22.487109 22.509764 22.521799 22.548533 22.577108 22.597770 22.602738 22.637340 22.648523 22.657012 22.666402 22.679745 22.688517 22.762499 22.790774 31.541902 41.590715</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.117878 22.046145 15.957711 15.958266 15.954901 15.958008 15.955745 15.955797 15.954773 15.954723 15.954584 15.954824 15.953245 15.959059 15.957632 15.959028 15.957689 15.957822 15.957717 2.371489 2.072975 1.491613 1.397019 1.543245 1.394590 1.601268 1.593741 1.499142 1.527796 1.547398 1.450596 1.494313 1.461154 1.251871 1.358146 1.334291 1.215367 1.252193 1.214782 1.135833 1.212188 0.978068 1.308280 1.202585 1.198681 1.181045 1.102807 1.178180 1.293343 1.126615 1.177747 1.540894 1.184654 1.009023 1.215313 1.642985 1.178797 1.407879 1.355301 1.176847 1.293093 1.346830 1.377903 1.058598 1.259828 1.044543 1.198704 1.132656 1.355139 2.080613 2.275307 1.488341 1.375880 1.672875 1.787148 1.153090 1.007437 1.450048 1.026378 1.162178 1.280928 1.451805 1.198254 1.223087 1.211908 1.203468 1.213175 1.184438 1.184861 1.022186 1.206265 1.350510 1.123451 1.114461 1.296904 1.097520 1.122058 1.332217 1.162557 0.887441 1.230553 1.278636 1.131257 1.427854 1.431095 1.144738 1.322999 1.313411 1.383004 1.159335 1.479561 1.445179 1.437371 1.431290 1.273890 1.342670 1.429025 1.356718 1.230667 1.577374 1.682311 1.405883 1.303488 1.510994 1.650375 1.357664 1.414499 1.425598 1.540887 1.608014 1.657778 1.761084 1.451372 1.932295 1.464610 1.564146 1.848963 1.528852 1.781228 1.642289 1.751925 2.104747 2.133307 1.739825 2.046662 2.141691 2.393579 2.256822 1.809600 2.265892 2.063311 2.183147 1.625021 2.369041 2.278359 2.670131 1.735624 1.772877 2.002052 1.949083 2.077929 1.900108 2.669441 2.063453 2.421949 2.292970 2.458482 2.190404 2.215607 2.366786 2.650934 2.330376 2.471611 2.172536 2.602191 2.470383 2.998616 2.964574 2.852547 2.901610 2.959144 2.942834 2.846399 2.975376 2.842442 2.969911 3.012884 2.970106 2.854028 2.906502 2.998068 2.795855 2.712471 2.712259 2.847673 2.647715 2.670723 2.628571 2.729131 2.604813 2.652851 2.675320 2.635155 2.731736 2.690705 2.600030 2.681003 2.601976 2.642686 2.682132 2.808369 2.784402 2.687587 2.695872 3.057704 2.817713 2.859736 2.899599 3.074108 3.640053 5.136311 57.410585 57.406825 57.414504 57.415155 57.406689 57.405502 57.401940 57.400859 57.402731 57.388236 57.383094 57.392481 57.376115 57.381724 57.393178 57.389100 57.390440 80.072246 105.843729</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.874576291832D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4728.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 22:56:03 2017</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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.250440 -0.135747 -0.410655 -0.380441 -0.354782 -0.344487 -0.338153 -0.342307 0.130139 -0.705559 -0.709152 -0.286559 -0.287588 0.404765 -0.397259 -0.402373 -0.237223 -0.226512 -0.240456 0.227683 0.219026 0.252014 0.197640 0.209306 0.205359 0.226597 0.184304 0.197114 0.195303 0.190402 0.205662 0.217077 0.221035 0.216525 0.219386 0.219466 0.211572 0.251694 0.258257 0.244941 0.248814 0.229930 0.231881 0.233800</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.92093 -9.91327 -9.91297 -9.91228 -9.91155 -9.91154 -9.91056 -9.90584 -9.90181 -9.89993 -9.88971 -9.88829 -9.88718 -9.87895 -0.92591 -0.84253 -0.78444 -0.72794 -0.72397 -0.71096 -0.68082 -0.67350 -0.66370 -0.64292 -0.59362 -0.58365 -0.56228 -0.54961 -0.53024 -0.51980 -0.51037 -0.47702 -0.46393 -0.45347 -0.43401 -0.41957 -0.41225 -0.40620 -0.40512 -0.39943 -0.37942 -0.37797 -0.37700 -0.36584 -0.35661 -0.35376 -0.34744 -0.34461 -0.33776 -0.32925 -0.32060 -0.31536 -0.31004 -0.30629 -0.30318 -0.30059 -0.29607 -0.29451 -0.28900 -0.28589 -0.27663 -0.26533 -0.23234 -0.20319 -0.19255 -0.18742</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08739 -0.04256 -0.01205 0.04774 0.06465 0.07714 0.08624 0.08857 0.09105 0.09779 0.10487 0.10572 0.11002 0.12380 0.13055 0.13379 0.13471 0.13796 0.14074 0.14604 0.15012 0.15500 0.15720 0.16122 0.17068 0.17131 0.17312 0.17707 0.18134 0.18416 0.18904 0.19613 0.19893 0.20590 0.21270 0.21613 0.22553 0.22717 0.23145 0.23519 0.24284 0.24571 0.26167 0.26308 0.26637 0.26916 0.27432 0.27710 0.28080 0.28297 0.29449 0.29991 0.30646 0.31160 0.31751 0.32220 0.32697 0.32970 0.33760 0.34283 0.34932 0.35228 0.35874 0.36253 0.36641 0.36994 0.37828 0.38350 0.39036 0.39625 0.40061 0.41107 0.41463 0.42203 0.42525 0.43364 0.43714 0.44850 0.45756 0.46053 0.46858 0.47655 0.48047 0.48680 0.50060 0.50525 0.51666 0.52424 0.53538 0.55672 0.58079 0.58777 0.59692 0.61048 0.63360 0.63699 0.66215 0.66379 0.70228 0.73294 0.73797 0.75589 0.78520 0.82479 0.84407 0.84942 0.86214 0.87146 0.89656 0.90522 0.92175 0.92270 0.94052 0.94886 0.95853 0.97827 0.98233 0.99108 0.99849 1.01814 1.02627 1.03838 1.04140 1.05019 1.07207 1.07560 1.08480 1.09447 1.10992 1.12539 1.13061 1.14009 1.14828 1.14913 1.17466 1.19286 1.19605 1.20894 1.22161 1.24032 1.26815 1.29265 1.30817 1.37194 1.38784 1.44802 1.48810 1.53780 1.55998 1.73790 22.29065 22.46548 22.48711 22.50976 22.52180 22.54853 22.57711 22.59777 22.60274 22.63734 22.64852 22.65701 22.66640 22.67975 22.68852 22.76250 22.79077 31.54190 41.59071</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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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13250 0.85922 0.96844 0.86662 1.30425 1.02918 1.04620 0.46256 0.27003 0.36687 1.15922 0.83103 0.81865 0.71785 0.95650 0.99747 1.11490 0.06375 0.13422 0.33487 1.17432 0.81420 0.73163 0.66083 0.95768 0.79492 0.88071 0.22174 0.04811 0.14232 1.17432 0.81418 0.73312 0.64683 0.78520 0.92812 0.91946 0.06037 0.16797 0.16437 1.17431 0.81422 0.72686 0.60612 0.92165 0.85225 0.88089 0.21465 0.03031 0.13222 1.17431 0.81424 0.72748 0.60250 0.87663 0.90266 0.87483 0.08720 0.15249 0.12381 1.17430 0.81431 0.72383 0.60741 0.91552 0.85310 0.88307 0.18014 0.04492 0.13689 1.17430 0.81430 0.72383 0.60954 0.86567 0.89915 0.88665 0.09103 0.14378 0.13237 1.17452 0.81409 0.78717 0.24143 0.88927 0.83175 0.77364 0.08778 0.05909 0.15005 1.17426 0.81437 0.72474 0.68704 0.91709 0.88593 0.89766 0.23003 0.16973 0.19212 1.17426 0.81436 0.72488 0.68621 0.90813 0.90377 0.88747 0.21247 0.20848 0.17757 1.17435 0.81392 0.75103 0.54308 0.90600 0.90258 0.81211 0.04478 0.11982 0.23813 1.17443 0.81386 0.75713 0.58455 0.91668 0.91176 0.76487 -0.02051 0.17501 0.20621 1.17438 0.81393 0.75851 0.41755 0.91360 0.88431 0.80079 -0.12665 -0.20246 0.09581 1.17438 0.81402 0.75210 0.55645 0.93018 0.88664 0.79311 0.11224 0.14630 0.21109 1.17441 0.81402 0.75450 0.55721 0.92078 0.89383 0.78926 0.06206 0.18997 0.23249 1.17442 0.81411 0.75483 0.52822 0.91467 0.89627 0.79335 -0.02122 0.15789 0.22470 1.17441 0.81413 0.75460 0.53280 0.92844 0.88805 0.78923 0.07167 0.08972 0.19514 1.17443 0.81415 0.75696 0.53096 0.93694 0.87599 0.78465 0.13680 0.03967 0.18832 0.51611 0.26699 0.51474 0.26615 0.50780 0.23734 0.51559 0.28596 0.51353 0.26725 0.51237 0.28483 0.51166 0.25662 0.51380 0.30857 0.51375 0.29052 0.51382 0.29415 0.51417 0.29860 0.51337 0.28108 0.51056 0.27553 0.51111 0.27087 0.51063 0.27540 0.51058 0.27211 0.51132 0.27254 0.51105 0.28111 0.51869 0.26825 0.50786 0.22293 0.51801 0.25967 0.51523 0.24711 0.51606 0.25789 0.51587 0.25485 0.51562 0.25361</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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.305865 -0.128449 -0.426455 -0.393962 -0.353490 -0.336150 -0.333490 -0.340617 0.191207 -0.692968 -0.697619 -0.305808 -0.283992 0.470231 -0.376505 -0.388529 -0.237225 -0.238187 -0.238889 0.216901 0.219111 0.254857 0.198444 0.219222 0.202798 0.231724 0.177629 0.195731 0.192034 0.187239 0.205550 0.213907 0.218014 0.213973 0.217309 0.216135 0.207841 0.213057 0.269208 0.222316 0.237663 0.226054 0.229280 0.230766</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">1.68613198e-02 1.41851808e+00 6.84363807e-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">0.0429 3.6055 1.7395</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0034</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.131E-9</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0168613 1.4185181 0.6843638</array>
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               </module>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006097 0.000010157 0.000004161</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001334 0.000001141 0.000006556</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003785 -0.000000832 0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002680 -0.000001836 0.000000545</array>
                     </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002185 0.000000924 0.000001400</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000679 0.000001892 -0.000006094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001573 0.000002125 -0.000003557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001145 0.000002909 0.000003184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003501 0.000000533 0.000002896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003019 -0.000005383 0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000538 -0.000001279 0.000001966</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000297 -0.000003227 0.000003673</array>
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                  </atom>
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                        id="a2"
                        x3="1.90989851"
                        y3="-0.02227382"
                        z3="-0.13215089"/>
                  <atom elementType="C"
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                        x3="1.86791101"
                        y3="1.27358466"
                        z3="0.58101841"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.24135071"
                        y3="-0.5270767"
                        z3="-0.54222262"/>
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                        id="a5"
                        x3="1.59654988"
                        y3="2.48631013"
                        z3="-0.34209405"/>
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                        id="a6"
                        x3="3.94508163"
                        y3="-1.34153327"
                        z3="0.56858361"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.62899659"
                        y3="3.82826105"
                        z3="0.423754"/>
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                        id="a8"
                        x3="5.33856914"
                        y3="-1.84423378"
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                        x3="0.79335832"
                        y3="-0.80247371"
                        z3="-0.44410518"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.33183481"
                        y3="5.03989122"
                        z3="-0.48559827"/>
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                        id="a11"
                        x3="6.05434263"
                        y3="-2.65251879"
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                        y3="-0.27586975"
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                        x3="-1.6709107"
                        y3="-1.00541293"
                        z3="-0.3639437"/>
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                        x3="-3.07136311"
                        y3="-0.65027356"
                        z3="-0.08775211"/>
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                        x3="-4.09571108"
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                        y3="3.79808433"
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                        id="a30"
                        x3="5.96891769"
                        y3="-0.97924714"
                        z3="-0.16562475"/>
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                        x3="5.22739224"
                        y3="-2.47261173"
                        z3="-0.77823628"/>
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                        x3="0.32980734"
                        y3="4.95368445"
                        z3="-0.94594761"/>
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                        id="a33"
                        x3="1.36330119"
                        y3="5.98802599"
                        z3="0.08161496"/>
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                        id="a34"
                        x3="2.07088868"
                        y3="5.11168554"
                        z3="-1.30548446"/>
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                        id="a35"
                        x3="5.4558953"
                        y3="-3.53531044"
                        z3="1.52484223"/>
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                        id="a36"
                        x3="7.04358181"
                        y3="-3.01164767"
                        z3="0.8933245"/>
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                        id="a37"
                        x3="6.20966037"
                        y3="-2.03709917"
                        z3="2.13826246"/>
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                        id="a38"
                        x3="-0.63327495"
                        y3="0.69541446"
                        z3="0.42972869"/>
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                        id="a39"
                        x3="-1.4911479"
                        y3="-1.96421273"
                        z3="-0.8723506"/>
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                        id="a40"
                        x3="-2.69904723"
                        y3="1.26329677"
                        z3="0.90909058"/>
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                        id="a41"
                        x3="-3.81157925"
                        y3="-2.47833747"
                        z3="-1.01236123"/>
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                        id="a42"
                        x3="-5.10150823"
                        y3="1.76587961"
                        z3="1.3190628"/>
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                        id="a43"
                        x3="-6.22758851"
                        y3="-1.97025485"
                        z3="-0.59695165"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.88257819"
                        y3="0.15879247"
                        z3="0.57182807"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" 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">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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(C17H25NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.92795"
                        y3="-1.9276"
                        z3="-1.04005"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.9099"
                        y3="-0.02227"
                        z3="-0.13215"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.86791"
                        y3="1.27359"
                        z3="0.58102"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.24135"
                        y3="-0.52708"
                        z3="-0.54222"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.59655"
                        y3="2.48631"
                        z3="-0.34209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.94508"
                        y3="-1.34153"
                        z3="0.56858"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6290"
                        y3="3.82826"
                        z3="0.42375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.33857"
                        y3="-1.84423"
                        z3="0.12836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.79336"
                        y3="-0.80247"
                        z3="-0.44411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.33184"
                        y3="5.03989"
                        z3="-0.4856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.05434"
                        y3="-2.65252"
                        z3="1.23187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.55315"
                        y3="-0.27587"
                        z3="-0.06879"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.67091"
                        y3="-1.00541"
                        z3="-0.36394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.07136"
                        y3="-0.65027"
                        z3="-0.08775"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46182"
                        y3="0.55115"
                        z3="0.57445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.09571"
                        y3="-1.54986"
                        z3="-0.50218"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.82043"
                        y3="0.83781"
                        z3="0.80851"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.4572"
                        y3="-1.26394"
                        z3="-0.26851"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.82642"
                        y3="-0.0675"
                        z3="0.38823"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.11955"
                        y3="1.2388"
                        z3="1.39451"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8483"
                        y3="1.40899"
                        z3="1.07681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.09551"
                        y3="-1.17083"
                        z3="-1.42679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86789"
                        y3="0.33883"
                        z3="-0.83526"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.61271"
                        y3="2.35934"
                        z3="-0.83576"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.35209"
                        y3="2.50085"
                        z3="-1.15314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.30191"
                        y3="-2.20272"
                        z3="0.83159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.04882"
                        y3="-0.72126"
                        z3="1.48336"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.62293"
                        y3="3.9568"
                        z3="0.89951"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.89053"
                        y3="3.79808"
                        z3="1.25169"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.96892"
                        y3="-0.97925"
                        z3="-0.16563"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.22739"
                        y3="-2.47261"
                        z3="-0.77824"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.32981"
                        y3="4.95368"
                        z3="-0.94595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3633"
                        y3="5.98803"
                        z3="0.08162"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.07089"
                        y3="5.11169"
                        z3="-1.30548"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.45589"
                        y3="-3.53531"
                        z3="1.52484"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.04358"
                        y3="-3.01165"
                        z3="0.89333"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.20966"
                        y3="-2.0371"
                        z3="2.13826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.63328"
                        y3="0.69541"
                        z3="0.42973"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.49115"
                        y3="-1.96421"
                        z3="-0.87235"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.69905"
                        y3="1.2633"
                        z3="0.90909"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.81158"
                        y3="-2.47834"
                        z3="-1.01236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10151"
                        y3="1.76588"
                        z3="1.31906"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.22759"
                        y3="-1.97026"
                        z3="-0.59695"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.88258"
                        y3="0.15879"
                        z3="0.57183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" 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="C17H25NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;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-27202.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=000221469-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">000221469</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000125 0.000037 0.088202 0.026065</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.078956e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1328.8436054205</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">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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="0.927949"
                                 y3="-1.927596"
                                 z3="-1.04005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.909899"
                                 y3="-0.022274"
                                 z3="-0.132151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.867911"
                                 y3="1.273585"
                                 z3="0.581018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.241351"
                                 y3="-0.527077"
                                 z3="-0.542223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.59655"
                                 y3="2.48631"
                                 z3="-0.342094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.945082"
                                 y3="-1.341533"
                                 z3="0.568584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.628997"
                                 y3="3.828261"
                                 z3="0.423754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.338569"
                                 y3="-1.844234"
                                 z3="0.128356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.793358"
                                 y3="-0.802474"
                                 z3="-0.444105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.331835"
                                 y3="5.039891"
                                 z3="-0.485598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.054343"
                                 y3="-2.652519"
                                 z3="1.231868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.55315"
                                 y3="-0.27587"
                                 z3="-0.068787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.670911"
                                 y3="-1.005413"
                                 z3="-0.363944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.071363"
                                 y3="-0.650274"
                                 z3="-0.087752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.095711"
                                 y3="-1.549864"
                                 z3="-0.502181">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.820427"
                                 y3="0.837806"
                                 z3="0.808514">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.457198"
                                 y3="-1.26394"
                                 z3="-0.268505">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.826424"
                                 y3="-0.067499"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="1.119546"
                                 y3="1.238803"
                                 z3="1.394513">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="2.848298"
                                 y3="1.408992"
                                 z3="1.076809">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="3.095512"
                                 y3="-1.170828"
                                 z3="-1.426793">
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                           <atom elementType="H"
                                 id="a23"
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                                 y3="0.338827"
                                 z3="-0.835259">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="0.612708"
                                 y3="2.359343"
                                 z3="-0.835764">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="2.352092"
                                 y3="2.500854"
                                 z3="-1.153135">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="3.301911"
                                 y3="-2.202722"
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                           <atom elementType="H"
                                 id="a27"
                                 x3="4.048824"
                                 y3="-0.721255"
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                                 id="a28"
                                 x3="2.622928"
                                 y3="3.956799"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
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                                 y3="3.798084"
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                           <atom elementType="H"
                                 id="a30"
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                                 id="a31"
                                 x3="5.227392"
                                 y3="-2.472612"
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                                 id="a32"
                                 x3="0.329807"
                                 y3="4.953684"
                                 z3="-0.945948">
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                                 id="a33"
                                 x3="1.363301"
                                 y3="5.988026"
                                 z3="0.081615">
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                                 id="a34"
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                                 y3="5.111686"
                                 z3="-1.305484">
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                           </atom>
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                                 id="a35"
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                                 y3="-3.53531"
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                                 id="a36"
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                                 y3="-3.011648"
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                                 id="a37"
                                 x3="6.20966"
                                 y3="-2.037099"
                                 z3="2.138262">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.633275"
                                 y3="0.695414"
                                 z3="0.429729">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.491148"
                                 y3="-1.964213"
                                 z3="-0.872351">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.699047"
                                 y3="1.263297"
                                 z3="0.909091">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.811579"
                                 y3="-2.478337"
                                 z3="-1.012361">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.101508"
                                 y3="1.76588"
                                 z3="1.319063">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.227589"
                                 y3="-1.970255"
                                 z3="-0.596952">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.882578"
                                 y3="0.158792"
                                 z3="0.571828">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" 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="C17H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.080324 9.961566 9.405081 4.933380 4.915606 7.518314 6.247167 3.817370 3.829188 8.450386 7.361479 2.526162 2.527534 8.355581 9.340928 1.787137 0.000000 7.136404 5.268792 4.281484 5.809320 2.836497 6.976300 2.198343 7.817829 6.111575 1.106150 9.087846 6.118886 7.232321 7.818300 7.412384 9.113095 8.380052 9.919477 9.594799 4.816042 4.470976 6.366675 5.121574 3.149972 2.630348 7.719008 6.761145 2.549610 3.107720 7.320750 8.231833 1.784824 1.786812 0.000000 5.446624 5.259385 6.073706 4.269242 7.391881 2.830131 8.371363 2.196287 5.751904 9.725421 1.106026 7.019418 7.794822 9.145383 9.855356 9.964135 11.191071 11.290297 11.857838 6.450819 5.607711 4.458064 4.806325 7.985979 7.296604 2.626029 3.146502 8.034204 8.642676 3.107142 2.546706 10.219814 10.465475 9.707706 0.000000 6.504927 6.028487 6.726688 4.763492 7.837344 3.534889 8.736280 2.203430 6.762726 9.967586 1.105522 8.131450 9.030398 10.433154 11.097688 11.321135 12.473179 12.675718 13.212123 7.308333 6.097223 4.935466 4.929369 8.555316 7.522350 3.828613 3.816100 8.252362 9.184822 2.531192 2.526504 10.578479 10.673266 9.775019 1.787117 0.000000 6.165236 5.263292 5.677713 4.275047 6.920562 2.841833 7.637045 2.199027 6.126112 8.986746 1.106533 7.328615 8.332395 9.644470 10.133216 10.649414 11.475893 11.937583 12.321090 6.098685 4.929602 4.812272 4.468861 7.713586 6.804935 3.192149 2.613342 7.094080 7.945347 2.546547 3.108132 9.641373 9.597897 8.949522 1.785800 1.787467 0.000000 3.387898 2.701577 2.571595 4.177547 2.962286 5.012962 3.864278 6.496427 2.245559 4.855302 7.521723 1.094683 2.144625 2.832479 2.835914 4.230626 4.206661 5.253269 5.249053 2.073273 3.612375 4.564360 4.689123 2.433640 3.831121 4.903710 5.003913 4.632514 3.553048 6.837243 6.770745 4.577431 5.667384 5.461403 7.495084 8.537644 7.563827 0.000000 2.425179 3.985743 4.886604 4.956903 5.442629 5.658323 6.705814 6.903683 2.598461 7.561500 7.863583 2.091903 1.100041 2.199798 3.507682 2.663167 4.664838 4.072415 4.897060 4.713142 5.831683 4.687677 5.833070 4.808397 5.897979 5.092517 6.147000 7.424520 6.586956 7.557923 6.738405 7.153921 8.502708 7.933729 7.515071 8.778175 8.268709 3.083014 0.000000 5.209227 4.896862 4.578738 6.371819 4.638252 7.144616 5.054360 8.652720 4.277317 5.697002 9.594771 2.816053 2.797271 2.189536 1.095880 3.443288 2.165967 3.921869 3.438430 3.849401 5.551792 6.705090 6.857267 3.900456 5.594491 6.930425 7.057053 5.964768 4.407671 9.017629 8.923706 5.121922 6.285734 6.516650 9.482028 10.639277 9.579590 2.195380 3.879353 0.000000 4.771500 6.288269 6.990878 7.332958 7.371895 7.997343 8.451951 9.242756 4.933242 9.124469 10.119453 4.044571 2.678135 2.178219 3.437748 1.096849 3.915375 2.176268 3.439969 6.627682 7.989363 7.041963 8.181814 6.558098 7.924834 7.353766 8.432194 9.298877 8.162670 9.930879 9.042004 8.508256 9.982759 9.607174 9.666471 11.034065 10.514102 4.717408 2.380825 4.350808 0.000000 7.453961 7.379929 7.025658 8.850160 6.938476 9.594792 7.096104 11.110622 6.667432 7.440689 11.999286 5.175175 4.720336 3.455201 2.172233 3.914424 1.095896 3.438996 2.180192 6.243798 7.961499 9.129902 9.334225 6.135776 7.887211 9.306174 9.483744 8.040091 6.327629 11.501928 11.360002 6.692649 7.819946 8.338222 11.815402 13.057919 11.961449 4.679949 5.634766 2.488471 5.011271 0.000000 7.169371 8.380297 8.800411 9.578444 9.007945 10.258509 9.817870 11.589563 7.119043 10.310162 12.436073 5.945516 4.663532 3.458814 3.921628 2.174997 3.441024 1.095564 2.179906 8.261016 9.828149 9.394037 10.358930 8.098896 9.690773 9.638784 10.558994 10.756441 9.346592 12.244302 11.467424 9.542650 11.018907 10.932550 11.977279 13.395126 12.734639 6.281418 4.744445 5.017433 2.503561 4.347169 0.000000 8.243512 8.822473 8.821219 10.208108 8.840147 10.931112 9.270051 12.392143 7.802317 9.613525 13.255303 6.376596 5.421486 3.951581 3.443189 3.440876 2.183929 2.182209 1.095618 8.116478 9.823846 10.262780 10.843660 7.937446 9.681936 10.457918 11.004586 10.241429 8.609752 12.922845 12.465887 8.792789 10.110133 10.402886 12.914819 14.286112 13.367212 6.273910 5.971626 4.340001 4.346854 2.512629 2.515531 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H25NO</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="0.766853"
                                 y3="-1.955524"
                                 z3="-1.099565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.672433"
                                 y3="-0.004728"
                                 z3="-0.209015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.581905"
                                 y3="1.285855"
                                 z3="0.509194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.017569"
                                 y3="-0.440494"
                                 z3="-0.652262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.227472"
                                 y3="2.485161"
                                 z3="-0.403229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.788002"
                                 y3="-1.220502"
                                 z3="0.438833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.210185"
                                 y3="3.825443"
                                 z3="0.366027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.194248"
                                 y3="-1.650959"
                                 z3="-0.036028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.589716"
                                 y3="-0.839913"
                                 z3="-0.496905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.830376"
                                 y3="5.022319"
                                 z3="-0.53203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.976218"
                                 y3="-2.424178"
                                 z3="1.047508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.772387"
                                 y3="-0.383065"
                                 z3="-0.087973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.858487"
                                 y3="-1.167755"
                                 z3="-0.358876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.268132"
                                 y3="-0.884683"
                                 z3="-0.048321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.703014"
                                 y3="0.29402"
                                 z3="0.626904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.255202"
                                 y3="-1.834215"
                                 z3="-0.441239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.068418"
                                 y3="0.510903"
                                 z3="0.894127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.623452"
                                 y3="-1.618204"
                                 z3="-0.174341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.037016"
                                 y3="-0.443394"
                                 z3="0.494898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.855918"
                                 y3="1.211474"
                                 z3="1.340124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.565741"
                                 y3="1.469791"
                                 z3="0.98199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.883432"
                                 y3="-1.088982"
                                 z3="-1.535222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.592257"
                                 y3="0.456681"
                                 z3="-0.957263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.239809"
                                 y3="2.309474"
                                 z3="-0.873794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.961708"
                                 y3="2.539689"
                                 z3="-1.231942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.195755"
                                 y3="-2.113749"
                                 z3="0.714228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.882018"
                                 y3="-0.597654"
                                 z3="1.352914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.207414"
                                 y3="4.003248"
                                 z3="0.818449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.494191"
                                 y3="3.756133"
                                 z3="1.211171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.77276"
                                 y3="-0.754505"
                                 z3="-0.342068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.093414"
                                 y3="-2.282291"
                                 z3="-0.941777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.176713"
                                 y3="4.886348"
                                 z3="-0.96872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.827314"
                                 y3="5.969654"
                                 z3="0.03738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.545039"
                                 y3="5.133206"
                                 z3="-1.369007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.430434"
                                 y3="-3.336793"
                                 z3="1.351725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.974007"
                                 y3="-2.731965"
                                 z3="0.684379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.121774"
                                 y3="-1.803548"
                                 z3="1.951968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.889679"
                                 y3="0.58187"
                                 z3="0.415488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.642583"
                                 y3="-2.115148"
                                 z3="-0.874551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.969521"
                                 y3="1.043244"
                                 z3="0.945661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.936671"
                                 y3="-2.746023"
                                 z3="-0.961067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.383874"
                                 y3="1.422466"
                                 z3="1.41425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.3647"
                                 y3="-2.362007"
                                 z3="-0.486702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.098589"
                                 y3="-0.271348"
                                 z3="0.704285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" 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="C17H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;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">0.4350234 0.1514439 0.1177548</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= 11341 LenP2D= 34919.</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= 9.79D-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="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= 228 229 229 230 230 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">-791.273191198278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.229327491853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043863706425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.497890863509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268563371656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.564187721665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066296858156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.702222572661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138034850996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.706760238314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004537665654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708663142016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001902903702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708824481588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161339572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708837402700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012921113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812278302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025124399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708811963114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000315187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812533547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812631253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812678737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812685693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812685851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-791.708812685878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-791.708812686</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.874576547383e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.497198981404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.589188908559e+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=425209166.</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= 1.20D-14 1.00D-09 XBig12= 7.39D+02 2.17D+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= 1.20D-14 1.00D-09 XBig12= 1.43D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.17D-01 8.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.92D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.34D-08 1.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.02D-12 9.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 8.12D-16 2.78D-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 597 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 215.56 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">322.510 11.260 193.994 -7.343 22.394 130.173</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">534.990 41.974 345.302 -17.134 75.411 226.626</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">PT3293S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 23:12:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.71166 -14.02248 -9.98471 -9.93806 -9.92242 -9.92093 -9.91326 -9.91296 -9.91228 -9.91154 -9.91154 -9.91055 -9.90584 -9.90181 -9.89993 -9.88971 -9.88829 -9.88717 -9.87895 -0.92591 -0.84253 -0.78443 -0.72794 -0.72397 -0.71096 -0.68082 -0.67350 -0.66370 -0.64292 -0.59362 -0.58365 -0.56228 -0.54961 -0.53023 -0.51980 -0.51036 -0.47702 -0.46392 -0.45347 -0.43401 -0.41957 -0.41225 -0.40620 -0.40512 -0.39943 -0.37942 -0.37797 -0.37700 -0.36584 -0.35661 -0.35376 -0.34744 -0.34461 -0.33776 -0.32924 -0.32059 -0.31535 -0.31004 -0.30629 -0.30318 -0.30058 -0.29607 -0.29451 -0.28900 -0.28589 -0.27663 -0.26533 -0.23234 -0.20319 -0.19255 -0.18742</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08739 -0.04256 -0.01204 0.04775 0.06465 0.07714 0.08624 0.08858 0.09106 0.09779 0.10488 0.10572 0.11002 0.12381 0.13056 0.13379 0.13471 0.13797 0.14075 0.14604 0.15012 0.15501 0.15721 0.16122 0.17068 0.17131 0.17312 0.17707 0.18134 0.18416 0.18904 0.19613 0.19893 0.20591 0.21270 0.21614 0.22554 0.22717 0.23146 0.23519 0.24285 0.24572 0.26168 0.26310 0.26638 0.26919 0.27433 0.27711 0.28081 0.28299 0.29450 0.29992 0.30648 0.31161 0.31751 0.32222 0.32698 0.32971 0.33761 0.34283 0.34933 0.35230 0.35875 0.36255 0.36642 0.36996 0.37831 0.38350 0.39037 0.39626 0.40062 0.41108 0.41464 0.42205 0.42525 0.43363 0.43714 0.44850 0.45756 0.46054 0.46858 0.47655 0.48047 0.48680 0.50060 0.50526 0.51666 0.52424 0.53537 0.55671 0.58079 0.58777 0.59692 0.61047 0.63359 0.63699 0.66214 0.66380 0.70227 0.73293 0.73795 0.75589 0.78518 0.82480 0.84408 0.84942 0.86214 0.87146 0.89656 0.90522 0.92175 0.92270 0.94053 0.94886 0.95853 0.97826 0.98234 0.99109 0.99850 1.01814 1.02628 1.03838 1.04140 1.05019 1.07207 1.07561 1.08480 1.09448 1.10992 1.12538 1.13060 1.14010 1.14828 1.14913 1.17466 1.19286 1.19605 1.20894 1.22161 1.24032 1.26816 1.29268 1.30818 1.37195 1.38785 1.44801 1.48810 1.53780 1.56000 1.73792 22.29065 22.46548 22.48711 22.50976 22.52180 22.54854 22.57711 22.59777 22.60274 22.63734 22.64853 22.65702 22.66640 22.67975 22.68852 22.76250 22.79077 31.54190 41.59072</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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.305899 -0.128523 -0.426632 -0.393960 -0.353445 -0.336142 -0.333482 -0.340557 0.191353 -0.692970 -0.697607 -0.305811 -0.284032 0.470284 -0.376505 -0.388545 -0.237226 -0.238220 -0.238887 0.216960 0.219154 0.254868 0.198435 0.219224 0.202795 0.231720 0.177622 0.195731 0.192032 0.187211 0.205531 0.213908 0.218017 0.213974 0.217300 0.216130 0.207834 0.213067 0.269214 0.222316 0.237666 0.226052 0.229286 0.230757</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 N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.305899 -0.128523 0.009482 0.059343 0.068574 0.073201 0.054280 0.052185 0.191353 -0.047071 -0.056343 -0.092744 -0.014818 0.470284 -0.154189 -0.150879 -0.011173 -0.008934 -0.008130</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">-3.87088114e-02 1.41615039e+00 6.88315069e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22510224e+02 1.12603960e+01 1.93993936e+02 -7.34280044e+00 2.23941256e+01 1.30172678e+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">-5.4467 -0.0006 -0.0004 0.0005 4.6206 4.9999 16.1968 26.8129 29.4769</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">14.8529 26.6836 29.3494 31.8057 62.8738 64.1656 68.4144 84.5071 101.3384 115.0655 120.6427 146.1261 171.5323 207.8027 224.2553 230.2734 235.6094 243.5527 275.5759 293.3229 322.8205 394.8689 397.8425 402.9168 428.0105 477.6252 498.2993 542.3171 588.6924 616.0853 649.0654 676.4187 699.3348 733.7981 736.1769 772.9280 788.9739 792.1271 799.1801 845.9076 872.3592 876.3881 899.3554 901.6827 923.3587 923.6721 924.7143 977.2216 986.4656 990.9695 994.3740 1009.4583 1014.5043 1025.3471 1033.2360 1070.2298 1072.3512 1082.9489 1098.9041 1110.5935 1113.5733 1143.3911 1173.1248 1190.4048 1199.6566 1205.9836 1217.0634 1243.5968 1262.9687 1268.9687 1269.3392 1285.2785 1288.8457 1294.5904 1301.4475 1320.4861 1333.7111 1340.0682 1345.5131 1358.0458 1366.9810 1383.9083 1390.9519 1395.4759 1411.0747 1439.5730 1445.6244 1468.3590 1468.7100 1474.0607 1476.2154 1476.7600 1478.7751 1485.3618 1486.2185 1487.6978 1498.3264 1545.3917 1582.0149 1610.6538 1646.2022 2962.0398 2963.6061 2970.4421 2973.6217 2975.8444 2977.5598 2985.3096 2995.4060 3003.5110 3010.9528 3028.6768 3042.5291 3054.2849 3068.5824 3072.7798 3073.0688 3075.2281 3076.1379 3101.3727 3122.7873 3125.8260 3138.7147 3145.7117 3149.6934 3165.6665</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.5686 4.3546 3.6995 4.6238 3.4317 1.6573 1.5871 3.2794 6.2498 2.4116 2.4302 3.0155 2.8528 3.4202 2.0152 1.2156 1.4295 3.6554 3.4164 3.7167 3.5456 2.9788 2.7543 2.7638 2.7960 3.7162 3.2878 5.3189 4.9715 6.3868 4.0911 4.3685 1.6858 1.0751 1.0817 2.0085 1.2075 1.2471 4.5980 1.2965 1.8275 3.7617 1.7768 1.7314 1.4524 1.2254 1.3610 1.3877 4.1081 3.7750 1.3194 3.5190 1.2695 2.3384 2.9073 2.4913 2.5202 1.6074 1.6725 2.2826 2.3583 2.0189 1.0640 1.1246 2.2025 1.6528 1.5486 1.7589 1.3880 1.2813 1.3534 1.0914 1.1811 1.5577 1.2592 1.3501 1.2714 1.3861 1.4862 1.4563 1.3562 6.3953 1.2164 1.2178 2.4338 2.2407 1.1649 1.0728 1.0735 1.0747 1.0653 1.0457 1.0417 2.2838 1.0821 1.0808 1.1323 5.5470 5.7121 5.9560 5.7461 1.0592 1.0592 1.0627 1.0373 1.0419 1.0538 1.0651 1.0603 1.0990 1.0964 1.1018 1.0975 1.1049 1.1002 1.0997 1.1005 1.0995 1.1017 1.0895 1.0850 1.0877 1.0916 1.0907 1.0952 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0005 0.0018 0.0019 0.0028 0.0080 0.0040 0.0044 0.0138 0.0378 0.0188 0.0208 0.0379 0.0495 0.0870 0.0597 0.0380 0.0468 0.1278 0.1529 0.1884 0.2177 0.2737 0.2569 0.2644 0.3018 0.4995 0.4810 0.9217 1.0151 1.4283 1.0155 1.1776 0.4858 0.3411 0.3454 0.7070 0.4428 0.4611 1.7302 0.5466 0.8194 1.7023 0.8467 0.8294 0.7296 0.6160 0.6857 0.7808 2.3553 2.1842 0.7687 2.1127 0.7698 1.4485 1.8287 1.6812 1.7075 1.1107 1.1900 1.6588 1.7230 1.5551 0.8628 0.9390 1.8675 1.4163 1.3515 1.6027 1.3044 1.2157 1.2848 1.0623 1.1559 1.5381 1.2566 1.3870 1.3325 1.4666 1.5853 1.5824 1.4932 7.2165 1.3865 1.3972 2.8552 2.7360 1.4344 1.3628 1.3643 1.3758 1.3678 1.3436 1.3421 2.9688 1.4083 1.4094 1.4977 7.8052 8.4230 9.1035 9.1746 5.4754 5.4810 5.5247 5.4042 5.4364 5.5046 5.5925 5.6051 5.8413 5.8563 5.9544 5.9859 6.0728 6.1040 6.1177 6.1235 6.1263 6.1420 6.1742 6.2338 6.2615 6.3361 6.3590 6.4014 6.5042</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0130 0.3824 0.0339 1.3750 0.9527 0.2769 0.0521 0.8879 1.2997 0.2047 0.2201 0.0223 0.0083 0.5493 0.2712 0.1099 0.3241 0.5175 1.1357 0.6725 6.3783 8.9807 3.2625 0.0248 3.8616 3.6323 19.4760 16.6939 9.3737 0.1711 1.5412 9.3916 39.5375 7.5751 14.9778 66.1178 0.4243 2.3786 0.0814 1.0009 10.0555 6.6709 4.6568 10.8323 0.3383 4.4229 6.8303 0.1298 2.2683 0.3036 3.4981 1.0678 40.2729 3.4756 0.6391 0.0181 0.9861 10.6804 14.8767 21.6336 17.7330 113.8408 0.7477 4.6609 15.8955 54.1756 11.4720 17.9374 7.2060 1.8572 4.2367 1.3088 6.0174 37.4476 7.2201 31.5792 8.3591 4.4618 1.5730 19.7643 8.0732 0.9260 9.6329 12.9332 171.9925 13.6829 39.7346 0.4751 2.6886 5.6795 7.2269 10.7615 11.3704 29.4718 11.2385 19.3649 18.3381 173.4949 7.8642 0.2624 106.9561 24.9209 17.3770 30.3727 46.4182 23.6149 18.6465 70.0421 58.1942 4.2035 9.5908 5.5519 16.6117 51.8547 34.5755 94.7424 31.9177 47.5328 75.4480 0.3564 6.9199 0.3428 12.9289 5.0007 52.9209 30.7529</array>
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                        y3="0.338827"
                        z3="-0.835259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.612708"
                        y3="2.359343"
                        z3="-0.835764"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.352092"
                        y3="2.500854"
                        z3="-1.153135"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.301911"
                        y3="-2.202722"
                        z3="0.831594"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.048824"
                        y3="-0.721255"
                        z3="1.48336"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.622928"
                        y3="3.956799"
                        z3="0.89951"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.890528"
                        y3="3.798084"
                        z3="1.251687"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.968918"
                        y3="-0.979247"
                        z3="-0.165625"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.227392"
                        y3="-2.472612"
                        z3="-0.778236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.329807"
                        y3="4.953684"
                        z3="-0.945948"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.363301"
                        y3="5.988026"
                        z3="0.081615"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.070889"
                        y3="5.111686"
                        z3="-1.305484"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.455895"
                        y3="-3.53531"
                        z3="1.524842"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.043582"
                        y3="-3.011648"
                        z3="0.893325"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.20966"
                        y3="-2.037099"
                        z3="2.138262"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.633275"
                        y3="0.695414"
                        z3="0.429729"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.491148"
                        y3="-1.964213"
                        z3="-0.872351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.699047"
                        y3="1.263297"
                        z3="0.909091"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.811579"
                        y3="-2.478337"
                        z3="-1.012361"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.101508"
                        y3="1.76588"
                        z3="1.319063"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.227589"
                        y3="-1.970255"
                        z3="-0.596952"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.882578"
                        y3="0.158792"
                        z3="0.571828"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" 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">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H25NO/c1-3-5-14-18(15-6-4-2)17(19)13-12-16-10-8-7-9-11-16/h7-13H,3-6,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,5,6,19,17,18,15,16,13,12,3,4,14,9,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s12;s13;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
