<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277025</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.70319"
                        y3="-1.05893"
                        z3="0.12454"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.03819"
                        y3="-1.09767"
                        z3="-0.16652"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.08259"
                        y3="-0.49725"
                        z3="0.63769"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41964"
                        y3="-0.90185"
                        z3="-0.02414"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.09446"
                        y3="1.03711"
                        z3="0.72002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.62235"
                        y3="-0.55384"
                        z3="0.8588"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15699"
                        y3="1.72077"
                        z3="-0.64938"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.98364"
                        y3="-0.97272"
                        z3="0.26085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.32766"
                        y3="3.25252"
                        z3="-0.58765"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.32806"
                        y3="-1.13345"
                        z3="0.58146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.26324"
                        y3="-0.26487"
                        z3="-1.07038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.09217"
                        y3="-2.49433"
                        z3="0.10134"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.85793"
                        y3="3.9332"
                        z3="0.10915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.65082"
                        y3="3.65473"
                        z3="0.07714"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4479"
                        y3="-1.55111"
                        z3="-0.39986"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.64826"
                        y3="-3.05707"
                        z3="-0.48603"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.07656"
                        y3="-0.89174"
                        z3="1.69023"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.51176"
                        y3="-0.39915"
                        z3="-1.00861"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.42393"
                        y3="-1.98705"
                        z3="-0.24323"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.74114"
                        y3="1.45803"
                        z3="1.31263"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.0171"
                        y3="1.26594"
                        z3="1.28847"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.50647"
                        y3="-1.02938"
                        z3="1.85194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.63607"
                        y3="0.53892"
                        z3="1.04621"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.76008"
                        y3="1.47909"
                        z3="-1.22237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.99117"
                        y3="1.27952"
                        z3="-1.23342"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.77088"
                        y3="-0.64948"
                        z3="0.99127"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35503"
                        y3="3.61816"
                        z3="-1.64744"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.78848"
                        y3="-2.05172"
                        z3="-0.45172"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.31743"
                        y3="-1.80076"
                        z3="1.46802"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.54866"
                        y3="-0.11393"
                        z3="0.97084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.16983"
                        y3="0.82176"
                        z3="-0.97257"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.2752"
                        y3="-0.48008"
                        z3="-1.42903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.5662"
                        y3="-0.58328"
                        z3="-1.85338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.89385"
                        y3="-3.01091"
                        z3="1.0459"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.38004"
                        y3="-2.87592"
                        z3="-0.63838"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.09366"
                        y3="-2.78658"
                        z3="-0.23194"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.80867"
                        y3="3.64216"
                        z3="-0.34897"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.77998"
                        y3="5.02358"
                        z3="0.04894"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.90994"
                        y3="3.66819"
                        z3="1.17035"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.81016"
                        y3="4.73641"
                        z3="0.01955"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.5024"
                        y3="3.16698"
                        z3="-0.40789"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.67184"
                        y3="3.37793"
                        z3="1.13635"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.28603"
                        y3="-1.09715"
                        z3="-1.40383"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.47293"
                        y3="-3.29847"
                        z3="-1.17036"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.92644"
                        y3="-3.47701"
                        z3="0.48984"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.74839"
                        y3="-3.56713"
                        z3="-0.84074"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.7529"
                        y3="-0.08999"
                        z3="0.04451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <formula concise="C14H31NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31778.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=000277025.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000277025</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">15 47 3 10 28 4 5 17 6 18 19 7 20 21 8 22 23 9 24 25 11 12 26 13 14 27 15 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4467 0.9735 1.5045 1.4915 1.0266 1.5458 1.5467 1.1241 1.5321 1.1092 1.1071 1.5318 1.1075 1.1076 1.5447 1.1072 1.1088 1.5425 1.108 1.1098 1.5334 1.5338 1.1215 1.5344 1.5344 1.1214 1.5464 1.1097 1.1134 1.095 1.095 1.0956 1.0947 1.0954 1.0952 1.0948 1.0948 1.095 1.0949 1.0947 1.095 1.5217 1.1137 1.0985 1.0982 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">15 3 3 10 2 2 2 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 11 11 12 7 7 7 13 13 14 2 2 2 15 15 29 8 8 8 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 9 9 9 40 40 41 1 1 1 10 10 16 15 15 15 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">47 10 28 28 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 12 26 12 26 26 13 14 27 14 27 27 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 10 16 43 16 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">110.6777 112.6912 109.7664 109.1104 108.1223 109.8209 110.8839 112.4235 108.2817 107.3195 111.8899 109.4636 110.1603 110.0812 109.4919 105.561 113.5671 108.6108 109.1241 109.8476 109.4261 105.9828 114.0248 109.7072 109.3289 108.8434 108.7701 105.8413 114.3266 109.3385 108.886 109.2004 109.4345 105.2627 111.8121 111.8161 106.7581 110.7792 107.7204 107.6978 111.9136 111.9043 106.7778 110.6864 107.66 107.6333 108.3303 114.0045 108.9507 110.5795 109.0109 105.851 111.4062 111.2312 111.7327 107.6458 107.3358 107.2634 111.4441 111.7041 111.1666 107.4882 107.5966 107.2184 111.2881 111.2123 111.68 107.6733 107.4544 107.3201 111.203 111.2267 111.678 107.678 107.3273 107.5199 107.8444 104.0617 108.3135 113.4886 110.899 111.8086 110.5865 111.1909 111.8175 106.2228 108.2524 108.5622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">47 47 47 10 10 10 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 7 7 7 14 14 14 27 27 27 7 7 7 13 13 13 27 27 27 2 2 2 29 29 29 30 30 30 1 1 1 10 10 10 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">15 15 15 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">10 16 43 4 5 17 4 5 17 15 29 30 15 29 30 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 11 12 26 11 12 26 11 12 26 13 14 27 13 14 27 13 14 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 16 43 1 16 43 1 16 43 44 45 46 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">71.1412 -168.0432 -48.9444 162.5535 -74.4493 43.9894 40.7281 163.7253 -77.836 171.0568 -65.3777 52.5942 -66.7475 56.8181 174.79 -169.6698 68.0234 -47.6248 68.9298 -53.377 -169.0251 -49.4616 -171.7685 72.5834 -57.3088 -179.8391 65.0558 63.1163 -59.4139 -174.5191 -177.9273 59.5425 -55.5627 178.4115 56.0486 -59.6042 -59.6351 178.002 62.3491 55.9844 -66.3786 177.9686 -179.7638 -57.0015 57.5129 -57.919 64.8433 179.3577 58.0388 -179.1989 -64.6845 61.5791 -63.2975 179.1534 -175.5856 59.5379 -58.0113 -60.7122 174.4112 56.862 62.2782 -62.6213 179.8472 -60.559 174.5415 57.01 -175.2967 59.8038 -57.7277 53.4735 173.5795 -66.5795 178.9239 -60.9702 58.8709 -63.5219 56.5841 176.4251 -54.519 65.7351 -174.5443 -179.9671 -59.713 60.0076 62.4648 -177.2811 -57.5605 53.6526 173.7009 -66.4346 179.2242 -60.7275 59.137 -63.3868 56.6615 176.526 -173.9382 -53.9314 66.1958 60.485 -179.5083 -59.381 -56.9204 63.0863 -176.7864 -156.3404 88.9383 -37.8986 78.0571 -36.6643 -163.5011 -37.916 -152.6374 80.5258 61.2875 -56.4675 -177.9989 178.2424 60.4874 -61.044 -55.3996 -173.1546 65.314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">267</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 12561 NPrTT= 61155 LenC2= 11327 LenP2D= 35432.</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= 222 RedAO= T EigKep= 1.65D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 267</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="135">0.00140 0.00223 0.00235 0.00263 0.00289 0.00294 0.00312 0.00319 0.00323 0.00337 0.00389 0.00419 0.00486 0.00568 0.00864 0.01831 0.03204 0.03220 0.03246 0.03320 0.03399 0.03567 0.03978 0.04147 0.04463 0.04714 0.04727 0.04764 0.04769 0.04788 0.04808 0.04843 0.04886 0.05030 0.05077 0.05379 0.05432 0.05445 0.05453 0.05459 0.05481 0.05497 0.05501 0.05508 0.05632 0.05766 0.05915 0.07382 0.08457 0.08608 0.08761 0.08776 0.09020 0.11820 0.12317 0.12420 0.12489 0.12595 0.12727 0.15403 0.15629 0.15907 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16035 0.16143 0.16282 0.16399 0.17028 0.17200 0.17294 0.17358 0.17444 0.17871 0.19273 0.21333 0.22024 0.22105 0.23441 0.23514 0.24656 0.28066 0.28186 0.28387 0.28621 0.28921 0.29022 0.29073 0.29182 0.29228 0.29325 0.30419 0.30680 0.31171 0.31330 0.31418 0.31891 0.32226 0.32396 0.32576 0.32678 0.32756 0.32786 0.32866 0.32898 0.32953 0.32962 0.33234 0.33564 0.33872 0.33922 0.34173 0.34201 0.34218 0.34222 0.34243 0.34254 0.34257 0.34260 0.34269 0.34275 0.34302 0.34538 0.34661 0.38860 0.43308 0.52012</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.23772152D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00217702 0.00000271 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</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">0.000081 0.000019 0.009289 0.002177</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.655032e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">15 47 3 10 28 4 5 17 6 18 19 7 20 21 8 22 23 9 24 25 11 12 26 13 14 27 15 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4806 0.9913 1.4904 1.4767 1.0294 1.5505 1.5555 1.1224 1.546 1.1062 1.1106 1.546 1.1071 1.1077 1.5566 1.1108 1.1088 1.5563 1.11 1.1081 1.5482 1.5484 1.1112 1.5484 1.5489 1.1114 1.5465 1.119 1.1085 1.1066 1.106 1.1058 1.1064 1.1062 1.1061 1.1067 1.1063 1.1062 1.1063 1.1065 1.1063 1.5318 1.1115 1.1032 1.1051 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">15 3 3 10 2 2 2 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 11 11 12 7 7 7 13 13 14 2 2 2 15 15 29 8 8 8 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 9 9 9 40 40 41 1 1 1 10 10 16 15 15 15 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">47 10 28 28 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 12 26 12 26 26 13 14 27 14 27 27 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 10 16 43 16 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">108.8553 116.3279 110.3374 110.8386 108.1867 110.9105 110.5163 113.4296 107.0436 106.6839 113.6763 108.9001 107.7633 110.4632 109.1885 106.5737 114.1358 108.1308 108.2147 110.6709 109.7151 105.5925 115.4414 108.8828 109.0657 108.42 108.2293 106.4314 115.3746 109.2551 107.8039 108.1339 109.2261 106.7159 112.207 112.5186 106.2102 110.9457 107.4093 107.1705 112.3111 112.4024 106.3273 110.8879 107.4546 107.0847 111.4285 113.7729 108.1515 108.3606 108.1636 106.7238 111.2933 110.9057 111.2078 107.8976 107.8501 107.5213 111.2481 111.5483 110.7245 107.9078 107.9142 107.3248 111.2085 111.0574 111.1151 107.909 107.8411 107.5471 110.855 111.0638 111.4283 107.9912 107.3049 108.036 109.8381 105.1506 110.3278 113.692 108.0652 109.7522 109.8037 110.3242 111.166 108.1335 108.0305 109.3029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">47 47 47 10 10 10 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 7 7 7 14 14 14 27 27 27 7 7 7 13 13 13 27 27 27 2 2 2 29 29 29 30 30 30 1 1 1 10 10 10 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">15 15 15 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">10 16 43 4 5 17 4 5 17 15 29 30 15 29 30 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 11 12 26 11 12 26 11 12 26 13 14 27 13 14 27 13 14 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 16 43 1 16 43 1 16 43 44 45 46 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">59.3423 -177.9579 -59.6841 161.1721 -73.8291 44.278 33.8202 158.8191 -83.0739 172.0663 -65.0702 53.3098 -60.8297 62.0338 -179.5861 -177.3839 59.0007 -56.2311 59.1253 -64.4901 -179.7219 -58.269 178.1155 62.8838 -62.8481 173.5277 59.6047 59.1382 -64.486 -178.409 176.7421 53.1179 -60.8052 170.5524 48.3758 -67.379 -66.687 171.1364 55.3816 50.2 -71.9766 172.2686 166.7114 -71.2452 44.3604 -71.0455 50.9978 166.6035 45.0825 167.1258 -77.2686 59.8224 -66.1395 176.9021 -177.7539 56.2843 -60.6742 -62.6928 171.3454 54.3869 59.5753 -66.2991 176.837 -63.0673 171.0584 54.1945 -178.8369 55.2888 -61.5752 53.1778 173.307 -67.0952 179.9904 -59.8803 59.7174 -63.1822 56.947 176.5448 -53.7114 66.836 -173.7101 179.6478 -59.8048 59.649 62.6739 -176.7787 -57.3248 54.2159 174.4047 -65.9258 -179.0911 -58.9023 60.7672 -62.3718 57.8171 177.4865 -172.8906 -52.83 67.6726 60.4668 -179.4725 -58.97 -56.4799 63.5808 -175.9167 -177.3562 65.1451 -56.9496 56.7325 -60.7661 177.1391 -58.607 -176.1057 61.7996 54.8521 -64.2347 174.3376 175.0347 55.9479 -65.4798 -63.809 177.1043</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.703186"
                                 y3="-1.058934"
                                 z3="0.124538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.038195"
                                 y3="-1.09767"
                                 z3="-0.16652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.082587"
                                 y3="-0.497246"
                                 z3="0.637692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.419641"
                                 y3="-0.901851"
                                 z3="-0.024135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.094455"
                                 y3="1.037106"
                                 z3="0.720015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.622349"
                                 y3="-0.553838"
                                 z3="0.858797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.156993"
                                 y3="1.720769"
                                 z3="-0.649381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.983638"
                                 y3="-0.972718"
                                 z3="0.260845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.327663"
                                 y3="3.252516"
                                 z3="-0.587645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.328064"
                                 y3="-1.133454"
                                 z3="0.581464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.263238"
                                 y3="-0.264866"
                                 z3="-1.07038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.092167"
                                 y3="-2.494328"
                                 z3="0.101344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.857927"
                                 y3="3.933202"
                                 z3="0.109152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.650821"
                                 y3="3.654726"
                                 z3="0.077141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.447899"
                                 y3="-1.551105"
                                 z3="-0.399855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.648256"
                                 y3="-3.057066"
                                 z3="-0.486025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.076555"
                                 y3="-0.891742"
                                 z3="1.690228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.511759"
                                 y3="-0.399154"
                                 z3="-1.008612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.423925"
                                 y3="-1.987047"
                                 z3="-0.243231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.741142"
                                 y3="1.458025"
                                 z3="1.312625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.017104"
                                 y3="1.26594"
                                 z3="1.288474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.506472"
                                 y3="-1.029381"
                                 z3="1.851936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.636069"
                                 y3="0.538924"
                                 z3="1.046208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.760083"
                                 y3="1.479092"
                                 z3="-1.222372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.99117"
                                 y3="1.279517"
                                 z3="-1.23342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.770875"
                                 y3="-0.649475"
                                 z3="0.991267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.355033"
                                 y3="3.61816"
                                 z3="-1.647442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.788482"
                                 y3="-2.051719"
                                 z3="-0.451723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.317432"
                                 y3="-1.800757"
                                 z3="1.468019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.548657"
                                 y3="-0.113933"
                                 z3="0.970842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.169826"
                                 y3="0.821759"
                                 z3="-0.972566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.275205"
                                 y3="-0.480078"
                                 z3="-1.429033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.566202"
                                 y3="-0.58328"
                                 z3="-1.853384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.893847"
                                 y3="-3.010905"
                                 z3="1.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.380036"
                                 y3="-2.875922"
                                 z3="-0.638378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.093658"
                                 y3="-2.786584"
                                 z3="-0.231942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.808674"
                                 y3="3.642163"
                                 z3="-0.348965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.779978"
                                 y3="5.023584"
                                 z3="0.048944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.909941"
                                 y3="3.668191"
                                 z3="1.170349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.810163"
                                 y3="4.736411"
                                 z3="0.019546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.502396"
                                 y3="3.166983"
                                 z3="-0.407887">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.671844"
                                 y3="3.377934"
                                 z3="1.136347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.286026"
                                 y3="-1.097145"
                                 z3="-1.403825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.47293"
                                 y3="-3.298473"
                                 z3="-1.170355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.926441"
                                 y3="-3.477012"
                                 z3="0.489843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.748386"
                                 y3="-3.567134"
                                 z3="-0.840742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.752896"
                                 y3="-0.089986"
                                 z3="0.044505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C14H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.7837 -102.3484 -105.0406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7484 2.5593 0.5307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3928 5.0425 2.3503 -6.7484 2.5593 0.5307</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.1803 -16.2180 1.0549 -8.5112 35.7048 -13.9861 -6.0287 -3.9992 -4.1937 -3.9482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5272.9881 -3013.9966 -411.0100 -280.1602 65.4949 -15.1885 -0.1644 5.6520 5.7607 -1356.0747 -884.4163 -572.7476 25.7556 6.0859 -13.5307</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.775396"
                                 y3="-1.377967"
                                 z3="0.45262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.045694"
                                 y3="-0.98701"
                                 z3="-0.08705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.121372"
                                 y3="-0.435772"
                                 z3="0.658196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.416239"
                                 y3="-0.915363"
                                 z3="-0.047036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.020904"
                                 y3="1.111615"
                                 z3="0.781265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.713369"
                                 y3="-0.465662"
                                 z3="0.663857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.053619"
                                 y3="1.856933"
                                 z3="-0.572854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.026242"
                                 y3="-1.109217"
                                 z3="0.129703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.364188"
                                 y3="3.355116"
                                 z3="-0.519763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3314"
                                 y3="-1.017052"
                                 z3="0.638788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.263297"
                                 y3="-0.797721"
                                 z3="-1.368244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 id="a42"
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                                 id="a43"
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                                 y3="-3.102967"
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                                 id="a45"
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                                 id="a46"
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                                 id="a47"
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                                 y3="-0.458531"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.693455 2.104670 2.716302 4.194789 2.796144 5.280764 3.561950 6.713858 4.281877 1.108546 7.250581 7.157237 5.228802 3.787378 2.165501 3.508980 2.892052 4.509335 4.553609 3.699694 2.130639 5.257587 5.398385 4.512147 3.270170 7.425370 5.098269 2.975031 1.787450 0.000000 9.367214 5.614950 4.717507 3.407309 4.878264 2.793304 4.559009 2.205879 5.611236 7.033250 1.106581 3.521996 5.710945 7.033265 8.004928 8.267571 5.342577 2.975492 3.943174 4.667820 5.984587 3.804065 2.590620 3.530424 4.948758 2.532005 5.638679 5.607767 7.512909 7.237808 0.000000 10.260375 6.505322 5.694004 4.185089 6.220787 3.536878 6.117886 2.200553 7.304842 7.938904 1.106024 2.809180 7.433965 8.664123 8.867946 8.854240 6.144273 3.941764 4.275370 6.013996 7.314935 4.356600 3.794556 5.167699 6.384841 2.484792 7.367611 6.242893 8.261345 8.332276 1.788872 0.000000 8.635677 4.945312 4.387427 2.885034 5.063801 2.901341 4.882466 2.204244 6.222440 6.410787 1.105845 2.812412 6.678035 7.447724 7.207443 7.168037 5.021404 2.398585 2.946743 5.146056 6.128995 3.898347 3.296697 4.052748 4.926150 3.093773 6.290391 4.629377 6.832711 6.876376 1.788188 1.783993 0.000000 8.886394 5.536835 4.584969 3.518649 5.613741 2.802807 6.436113 2.205324 7.810484 6.577193 3.521414 1.106383 7.886806 8.776763 7.765207 7.669963 4.292988 4.266807 3.092084 5.309420 6.423719 2.544230 3.776929 5.992336 6.751191 2.524319 8.374639 5.213027 6.368293 7.081687 4.381471 3.826093 3.832969 0.000000 8.324063 4.891840 4.303122 2.965633 5.502838 2.910210 6.018687 2.208952 7.512136 6.112965 2.818485 1.106174 7.896939 8.485594 7.047134 6.756114 4.377100 3.371634 2.257850 5.508169 6.390761 3.228526 3.927023 5.522366 6.075766 3.094852 7.910194 4.343131 6.095182 6.777906 3.838159 3.172380 2.627563 1.788948 0.000000 9.998264 6.461254 5.625875 4.235966 6.577284 3.539311 7.048520 2.198483 8.420335 7.698681 2.804637 1.106114 8.535897 9.562156 8.735723 8.523112 5.630018 4.590356 3.831282 6.321312 7.530980 3.769227 4.345815 6.374579 7.299033 2.480922 8.779154 6.031147 7.663589 8.248549 3.823775 2.608690 3.162824 1.788973 1.782085 0.000000 8.400473 5.718132 4.773646 4.994005 3.418253 4.696826 2.801745 5.715601 2.205058 6.455149 5.748386 7.152269 1.106695 3.521287 7.513313 8.598141 5.356168 4.799838 6.104491 3.012474 3.888847 5.126393 3.663164 2.601296 3.815976 5.748322 2.526306 6.490665 7.126016 5.873751 4.902196 6.638091 6.077869 7.426480 7.458557 7.910952 0.000000 8.353715 6.406729 5.707693 6.292075 4.179822 6.225008 3.540151 7.388014 2.202865 6.810807 7.449100 8.760922 1.106325 2.803142 7.711007 8.992050 6.249788 6.104858 7.382562 3.989047 4.198339 6.543325 5.269893 3.803986 4.367527 7.468861 2.493820 7.311007 7.532654 6.007480 6.622087 8.374487 7.669736 8.966765 8.987133 9.585272 1.789337 0.000000 7.456416 5.306930 4.390410 5.115791 2.870088 4.967007 2.892370 6.288544 2.203508 5.670296 6.676357 7.540752 1.106208 2.818926 6.816858 8.063672 4.722800 5.211718 6.171608 2.444819 2.851038 5.072034 4.113633 3.288302 3.889402 6.369157 3.094299 6.226355 6.215952 4.888497 6.034614 7.659254 6.938950 7.586197 7.800487 8.439885 1.788471 1.784822 0.000000 6.562101 5.698108 5.599971 6.574630 4.238006 7.085703 3.538541 8.424499 2.200660 5.687741 8.463396 9.579138 2.812693 1.106261 6.167377 7.576472 6.221332 6.328575 7.515395 4.656714 3.808411 7.407109 6.407307 4.345319 3.771329 8.806729 2.476640 6.654701 6.546790 4.783194 7.808729 9.500314 8.355423 9.778229 9.518023 10.527846 3.826168 2.611218 3.185761 0.000000 5.038054 4.252181 4.524383 5.553798 3.504138 6.406131 2.791255 7.744391 2.203484 4.218089 7.753863 8.720675 3.519905 1.106495 4.500859 5.859507 5.261334 5.257953 6.352144 4.298931 3.097297 6.791041 5.959431 3.766785 2.536147 8.327587 2.526958 5.151319 5.199545 3.464617 7.268242 8.823986 7.444455 8.958562 8.477459 9.702500 4.378991 3.825336 3.832808 1.790057 0.000000 5.369695 4.446612 4.270620 5.489024 2.969027 6.038121 2.913393 7.510498 2.207939 4.264462 7.827794 8.509247 2.809479 1.106294 5.012621 6.462231 4.699953 5.505510 6.359877 3.439089 2.234984 6.168317 5.521687 3.930092 3.231116 7.924795 3.093219 5.465544 4.980886 3.266387 7.352200 8.913159 7.727719 8.557866 8.439745 9.530122 3.834374 3.149572 2.625157 1.782073 1.790592 0.000000 2.137979 2.707415 4.073887 5.063311 4.422801 6.496888 4.435993 7.665962 5.181632 2.166354 7.789492 8.002319 6.549808 4.666204 1.111468 2.175418 4.647140 4.931077 5.193474 5.512959 4.136693 6.794959 6.697293 5.238929 3.544607 8.579637 5.556089 3.037135 3.085479 2.485378 7.816145 8.806931 7.101858 8.182841 7.344086 8.998707 7.129959 7.241755 6.583033 5.550656 3.797212 4.668644 0.000000 2.582152 4.096651 5.557932 6.265817 6.417606 7.769845 6.649206 8.694200 7.612497 3.520976 8.863814 8.590035 8.937801 7.186324 2.169904 1.103216 5.876917 6.250866 5.933816 7.436289 6.224581 7.980005 8.270501 7.284115 5.753692 9.708783 7.971259 3.790975 3.794920 4.319712 9.166726 9.750363 8.028932 8.713897 7.718593 9.494941 9.422182 9.704236 8.897625 8.077753 6.328917 7.101632 2.533164 0.000000 2.670344 3.438683 4.694648 5.424441 5.798756 6.810973 6.413203 7.742658 7.545445 2.805788 8.185787 7.473136 8.671282 7.257851 2.177962 1.105110 4.720882 5.706478 4.950906 6.677251 5.632183 6.824872 7.449556 7.008609 5.728637 8.706458 8.096840 3.031747 2.594197 3.793275 8.609784 9.063716 7.466197 7.420047 6.654656 8.409200 9.091227 9.546091 8.451130 8.253947 6.610024 6.971629 3.095693 1.788084 0.000000 3.377488 2.837820 4.240153 4.664082 5.313965 6.183838 5.543603 6.990748 6.750232 2.893062 7.119053 6.876930 8.012252 6.677094 2.188563 1.105042 4.670233 4.619397 4.253439 6.280366 5.399405 6.487927 6.754596 5.990083 4.693866 8.034579 7.100187 2.241310 3.272391 3.891577 7.481944 7.980975 6.270016 7.088510 5.987735 7.759108 8.323322 8.892740 8.009883 7.678837 5.947002 6.658094 2.501999 1.786864 1.802705 0.000000 0.991298 4.004198 5.038761 6.403850 5.180084 7.629972 5.650311 8.990049 6.081807 2.648383 9.436483 9.273185 7.177328 5.121281 2.030659 3.268670 5.157716 6.599106 6.555513 6.101665 4.423295 7.605614 7.804041 6.650154 5.092725 9.773746 6.721186 4.527798 2.956376 2.436142 9.463764 10.494919 8.910509 9.188111 8.734745 10.344144 7.970407 7.748328 6.905892 5.853439 4.464301 4.669086 2.400551 3.497603 3.585303 4.157090 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4353325 0.2695904 0.1796568</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= 216 216 216 216 216 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 12561 NPrTT= 61155 LenC2= 11295 LenP2D= 35230.</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= 222 RedAO= T EigKep= 1.74D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 215 215 215 215 215 MxSgAt= 47 MxSgA2= 47.</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">-680.586845052264</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.728083324808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141238272544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.088355203211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360271878403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.092303632420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003948429209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.096956755516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004653123096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097052437438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095681922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097060321814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007884376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097131786729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071464915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097131832018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097131995283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097132014055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097132016625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097132016751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.097132016750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-681.097132017</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.778406407001e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.980149862259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.422503098693e+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=312081713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169160 IEndB=      169160 NGot=   402653184 MDV=    96116144</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116144 LenY=    96066419</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=  24753 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">7.09123525e-01 1.33018523e-01 3.16219587e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025518418 -0.008204259 0.008017258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000399302 0.005782807 0.017329014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002071270 -0.006428616 -0.008075380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202648 0.002920702 -0.001008997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144097 0.000115857 0.003920792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003741019 0.002758966 0.002338471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719371 -0.002008182 -0.007347788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006511471 0.003604340 0.007598325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000786061 0.002171385 -0.009109936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005613961 0.006164306 -0.016494709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381277 0.001409213 -0.001119242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001664898 -0.001433777 0.000652937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876732 0.001652697 -0.001012279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094911 0.000978575 -0.000980221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032505 0.002134742 0.006130879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919108 -0.003915069 -0.004704464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542954 -0.000664013 -0.002123275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001484489 -0.001657317 0.002476564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368489 -0.001771944 0.002132822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238960 -0.001386979 0.000723712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001055496 -0.000543139 0.000662956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000989110 -0.001614090 0.001383983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000850065 0.000086728 -0.000605337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781609 0.002365886 0.000064072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970719 -0.000254193 0.001710478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003888106 -0.001827705 -0.003983157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066001 -0.001727679 0.005551634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002523118 -0.003895679 -0.002113431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302935 -0.003640325 0.002031887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175778 -0.003312679 -0.004587333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494244 0.007622378 0.001127882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006631826 -0.001724291 -0.001999880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042412 -0.002714411 -0.004390121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328164 -0.003393981 0.006897144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004007210 -0.001861933 -0.005038708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006528724 -0.001494889 -0.002269207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006697996 -0.002067411 -0.003658343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000692254 0.007415227 -0.000365470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414241 -0.001457607 0.006935585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831154 0.007285872 -0.000401853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006083540 -0.003464096 -0.003896769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488716 -0.001260295 0.006907290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007986387 -0.003325145 0.002443983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655592 0.000356193 -0.004002790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771592 0.001416308 0.005522054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006975459 -0.003587745 -0.002724141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148860 0.014395268 -0.000546891</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025518418</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004798189</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">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">-681.106074026460</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106108876903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034850442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106644298591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000535421688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106644152618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106645039695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000887077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106645120688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106645129333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106645129660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106645129735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106645129718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-681.106645130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.773320012398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.957268437789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.411350633892e+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=312081713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169160 IEndB=      169160 NGot=   402653184 MDV=    96116144</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116144 LenY=    96066419</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=  24753 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">
                  <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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.773320012398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3051.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T01:39:22.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.454658 -0.352300 0.021482 -0.506457 -0.458558 -0.416244 -0.396770 -0.025311 -0.023449 -0.392067 -0.732532 -0.729871 -0.732542 -0.732455 -0.060696 -0.700359 0.178273 0.230117 0.194780 0.216888 0.208542 0.198600 0.210470 0.199053 0.230445 0.196617 0.194799 0.234602 0.206213 0.201392 0.216000 0.215401 0.218792 0.217049 0.214222 0.216447 0.215423 0.214459 0.214384 0.215777 0.212265 0.214059 0.209786 0.238318 0.232481 0.193843 0.333294</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        id="a35"
                        x3="3.3259406"
                        y3="-3.17984438"
                        z3="-0.18895936"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.07772434"
                        y3="-3.03980852"
                        z3="0.10679582"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.61096988"
                        y3="4.07095145"
                        z3="0.15002222"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.2931149"
                        y3="5.2618579"
                        z3="0.36618549"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.42460353"
                        y3="3.8677256"
                        z3="1.47284583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.15813216"
                        y3="4.59928282"
                        z3="-0.2427811"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.50800703"
                        y3="2.93915484"
                        z3="-0.81362984"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.05548825"
                        y3="3.23080858"
                        z3="0.89411297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.52240749"
                        y3="-0.70513606"
                        z3="-1.14371048"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.29540984"
                        y3="-3.10296712"
                        z3="-1.40789012"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.31425745"
                        y3="-3.56931037"
                        z3="0.01235928"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.51535129"
                        y3="-2.96946042"
                        z3="-1.48819829"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.91546165"
                        y3="-0.45853061"
                        z3="0.79567931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277025</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H31NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.7754"
                        y3="-1.37797"
                        z3="0.45262"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.04569"
                        y3="-0.98701"
                        z3="-0.08705"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.12137"
                        y3="-0.43577"
                        z3="0.6582"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41624"
                        y3="-0.91536"
                        z3="-0.04704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0209"
                        y3="1.11162"
                        z3="0.78127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.71337"
                        y3="-0.46566"
                        z3="0.66386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05362"
                        y3="1.85693"
                        z3="-0.57285"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.02624"
                        y3="-1.10922"
                        z3="0.1297"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.36419"
                        y3="3.35512"
                        z3="-0.51976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3314"
                        y3="-1.01705"
                        z3="0.63879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2633"
                        y3="-0.79772"
                        z3="-1.36824"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.09016"
                        y3="-2.63342"
                        z3="0.39499"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.54387"
                        y3="4.18567"
                        z3="0.42005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.85696"
                        y3="3.53888"
                        z3="-0.14971"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4973"
                        y3="-1.42073"
                        z3="-0.29362"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.39216"
                        y3="-2.85325"
                        z3="-0.82577"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.14712"
                        y3="-0.84122"
                        z3="1.70444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4063"
                        y3="-0.56018"
                        z3="-1.09463"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.38849"
                        y3="-2.02482"
                        z3="-0.08841"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.84132"
                        y3="1.45893"
                        z3="1.43842"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91568"
                        y3="1.35603"
                        z3="1.31979"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6267"
                        y3="-0.69307"
                        z3="1.74763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.80847"
                        y3="0.6360"
                        z3="0.58115"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.07721"
                        y3="1.79861"
                        z3="-0.99814"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.61378"
                        y3="1.31659"
                        z3="-1.27322"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.85612"
                        y3="-0.64154"
                        z3="0.70193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.23153"
                        y3="3.75313"
                        z3="-1.54892"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.81955"
                        y3="-1.91544"
                        z3="-0.46998"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.33408"
                        y3="-1.7023"
                        z3="1.52344"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.53426"
                        y3="0.00232"
                        z3="1.02428"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.21865"
                        y3="0.29043"
                        z3="-1.56437"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.25541"
                        y3="-1.16154"
                        z3="-1.69481"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.50299"
                        y3="-1.28822"
                        z3="-2.00404"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9276"
                        y3="-2.86127"
                        z3="1.46538"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.32594"
                        y3="-3.17984"
                        z3="-0.18896"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.07772"
                        y3="-3.03981"
                        z3="0.1068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.61097"
                        y3="4.07095"
                        z3="0.15002"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.29312"
                        y3="5.26186"
                        z3="0.36619"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.4246"
                        y3="3.86773"
                        z3="1.47285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.15813"
                        y3="4.59928"
                        z3="-0.24278"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.50801"
                        y3="2.93916"
                        z3="-0.81363"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.05549"
                        y3="3.23081"
                        z3="0.89411"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.52241"
                        y3="-0.70514"
                        z3="-1.14371"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.29541"
                        y3="-3.10297"
                        z3="-1.40789"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.31426"
                        y3="-3.56931"
                        z3="0.01236"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.51535"
                        y3="-2.96946"
                        z3="-1.4882"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.91546"
                        y3="-0.45853"
                        z3="0.79568"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <formula concise="C14H31NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32488.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=000277025-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277025</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000168 0.000045 0.073322 0.025264</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">-9.559271e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1187.4791045789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-4.775396"
                                 y3="-1.377967"
                                 z3="0.45262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.045694"
                                 y3="-0.98701"
                                 z3="-0.08705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.121372"
                                 y3="-0.435772"
                                 z3="0.658196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.416239"
                                 y3="-0.915363"
                                 z3="-0.047036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.020904"
                                 y3="1.111615"
                                 z3="0.781265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.713369"
                                 y3="-0.465662"
                                 z3="0.663857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.053619"
                                 y3="1.856933"
                                 z3="-0.572854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.026242"
                                 y3="-1.109217"
                                 z3="0.129703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.364188"
                                 y3="3.355116"
                                 z3="-0.519763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3314"
                                 y3="-1.017052"
                                 z3="0.638788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.263297"
                                 y3="-0.797721"
                                 z3="-1.368244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.090164"
                                 y3="-2.633416"
                                 z3="0.394992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.543872"
                                 y3="4.185673"
                                 z3="0.420049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.856959"
                                 y3="3.538884"
                                 z3="-0.149708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.497304"
                                 y3="-1.420732"
                                 z3="-0.293621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.392161"
                                 y3="-2.853249"
                                 z3="-0.825766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.14712"
                                 y3="-0.841224"
                                 z3="1.70444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.406295"
                                 y3="-0.560181"
                                 z3="-1.09463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.388494"
                                 y3="-2.024822"
                                 z3="-0.088414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.841321"
                                 y3="1.458929"
                                 z3="1.438424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.915683"
                                 y3="1.356028"
                                 z3="1.319787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.626697"
                                 y3="-0.693065"
                                 z3="1.747627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.808465"
                                 y3="0.635998"
                                 z3="0.581151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.077209"
                                 y3="1.798605"
                                 z3="-0.998141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.613782"
                                 y3="1.316587"
                                 z3="-1.273224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.856121"
                                 y3="-0.641543"
                                 z3="0.701931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.231534"
                                 y3="3.753125"
                                 z3="-1.548915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.819552"
                                 y3="-1.915441"
                                 z3="-0.469976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.334076"
                                 y3="-1.7023"
                                 z3="1.523443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.534255"
                                 y3="0.002322"
                                 z3="1.024275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.218653"
                                 y3="0.290426"
                                 z3="-1.56437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.255407"
                                 y3="-1.161536"
                                 z3="-1.69481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.502991"
                                 y3="-1.288224"
                                 z3="-2.004039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9276"
                                 y3="-2.861267"
                                 z3="1.465384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.325941"
                                 y3="-3.179844"
                                 z3="-0.188959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.077724"
                                 y3="-3.039809"
                                 z3="0.106796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.61097"
                                 y3="4.070951"
                                 z3="0.150022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.293115"
                                 y3="5.261858"
                                 z3="0.366185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.424604"
                                 y3="3.867726"
                                 z3="1.472846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.158132"
                                 y3="4.599283"
                                 z3="-0.242781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.508007"
                                 y3="2.939155"
                                 z3="-0.81363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.055488"
                                 y3="3.230809"
                                 z3="0.894113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.522407"
                                 y3="-0.705136"
                                 z3="-1.14371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.29541"
                                 y3="-3.102967"
                                 z3="-1.40789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.314257"
                                 y3="-3.56931"
                                 z3="0.012359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.515351"
                                 y3="-2.96946"
                                 z3="-1.488198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.915462"
                                 y3="-0.458531"
                                 z3="0.795679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.788769 0.000000 4.990825 1.490402 0.000000 6.228965 2.463300 1.550497 0.000000 5.413919 2.509149 1.555521 2.596475 0.000000 7.547087 3.868620 2.592176 1.546010 3.122652 0.000000 5.902166 3.087476 2.603185 3.133503 1.546030 3.741413 0.000000 8.811659 5.078036 3.997605 2.623153 4.625944 1.556637 5.007331 0.000000 6.542657 4.416531 3.999273 4.650847 2.621882 5.046846 1.556256 6.295074 0.000000 2.477506 1.476748 2.520784 3.811233 3.175666 5.074875 3.926345 6.378658 4.932344 0.000000 9.238517 5.464675 4.625258 3.140887 5.124827 2.577203 5.039962 1.548247 6.275316 6.896833 0.000000 8.954196 5.414800 4.544252 3.208889 5.543766 2.582055 6.115035 1.548434 7.519345 6.626353 2.551226 0.000000 7.697387 5.435119 4.646824 5.196129 3.139077 5.138198 2.578611 6.344057 1.548433 5.948393 6.470420 7.686143 0.000000 5.749391 4.598456 4.512692 5.528534 3.206979 6.130756 2.580372 7.502997 1.548895 4.647943 7.599244 8.588496 2.550872 0.000000 1.480616 2.498235 3.869227 4.945615 4.466089 6.356208 4.840466 7.541882 5.716317 1.546505 7.859382 7.714562 6.947820 5.225824 0.000000 2.392502 3.087792 4.515667 5.242379 5.472815 6.722875 5.841505 7.680317 6.914192 2.577160 7.945157 7.584442 8.160321 6.608575 1.531776 0.000000 5.107476 2.157196 1.122355 2.164215 2.163738 2.794547 3.531977 4.195141 4.776796 2.703626 5.136749 4.524843 5.203534 5.161351 4.196416 4.793401 0.000000 6.424645 2.685079 2.176902 1.106213 2.869354 2.193092 2.818585 2.943561 4.335278 4.145339 2.879887 3.704110 5.055804 5.323912 5.042563 5.325000 3.082093 0.000000 6.221308 2.646191 2.165203 1.110577 3.530422 2.179951 4.133352 2.800647 5.674653 3.921994 3.377608 2.811243 6.288256 6.441393 4.927277 4.907611 2.481177 1.777065 0.000000 6.369246 3.445361 2.171860 2.859088 1.107054 2.794382 2.196388 4.295561 2.980482 4.103177 4.967874 5.328322 2.925867 3.758868 5.487813 6.453201 2.417309 3.288216 3.842805 0.000000 4.808752 2.736041 2.173415 3.530621 1.107673 4.113249 2.184615 5.649456 2.772083 2.845966 6.219805 6.467566 3.308583 2.794687 4.120467 5.334262 2.470916 3.859125 4.326940 1.764009 0.000000 7.545669 4.115689 2.744032 2.176107 3.313741 1.110757 4.302075 2.179355 5.520346 5.090896 3.521089 2.781424 5.468337 6.450771 6.496120 6.893141 2.484375 3.096040 2.584138 2.813228 4.114643 0.000000 7.847772 4.234996 2.893976 2.177070 2.834917 1.108845 3.226699 2.175445 4.321035 5.399454 2.823513 3.516600 4.213612 5.543202 6.690149 7.252725 3.244491 2.491017 3.089433 2.298214 3.864363 1.777671 0.000000 6.815299 3.618902 2.941006 2.895715 2.180372 3.250563 1.109958 4.292349 2.174672 4.714454 4.126626 5.537285 2.827332 3.515359 5.637965 6.453273 3.890721 2.383585 3.942473 2.471411 3.088735 4.018529 2.615925 0.000000 5.249589 2.626807 2.709538 3.256704 2.160038 4.242479 1.108114 5.420567 2.187602 3.471581 5.316505 6.364949 3.526895 2.783232 4.094782 5.030620 3.755210 2.763126 4.071596 3.080685 2.610825 4.864663 3.951415 1.779737 0.000000 9.662846 5.964332 4.739420 3.531107 5.143849 2.150295 5.561608 1.111244 6.687110 7.197600 2.159041 2.156029 6.478963 7.954037 8.448548 8.675232 4.818671 3.890444 3.816090 4.590536 6.138873 2.463020 2.416525 4.808819 6.136395 0.000000 7.140093 5.026807 4.747920 5.173546 3.531436 5.600623 2.151639 6.677483 1.111378 5.652439 6.398933 7.952594 2.159901 2.155385 6.245784 7.359123 5.642317 4.636105 6.175939 3.916446 3.800472 6.229388 4.847191 2.415845 2.481700 7.089686 0.000000 4.097409 1.029445 2.085073 2.485517 3.381573 3.983587 3.873476 4.948872 5.290426 2.078977 5.281244 5.036762 6.314639 5.561335 2.728771 2.761229 2.610839 2.679798 2.243440 4.217447 3.730282 4.276517 4.558203 4.203665 3.336698 5.933755 5.800217 0.000000 2.685498 2.182947 2.895163 4.141321 3.743645 5.267339 4.771131 6.538188 5.799363 1.119011 7.259852 6.588721 6.645923 5.522417 2.175799 2.821881 2.632593 4.706285 4.069353 4.481489 3.377378 5.067355 5.727240 5.500144 4.460318 7.314302 6.604675 2.512555 0.000000 2.693455 2.104670 2.716302 4.194789 2.796144 5.280764 3.561951 6.713859 4.281877 1.108546 7.250581 7.157237 5.228803 3.787379 2.165501 3.508980 2.892052 4.509335 4.553608 3.699694 2.130639 5.257588 5.398385 4.512147 3.270170 7.425370 5.098270 2.975031 1.787450 0.000000 9.367214 5.614950 4.717507 3.407309 4.878263 2.793304 4.559008 2.205880 5.611235 7.033249 1.106581 3.521997 5.710944 7.033264 8.004927 8.267570 5.342577 2.975491 3.943174 4.667820 5.984586 3.804064 2.590620 3.530423 4.948757 2.532006 5.638678 5.607768 7.512909 7.237807 0.000000 10.260376 6.505323 5.694004 4.185089 6.220786 3.536878 6.117887 2.200553 7.304843 7.938904 1.106024 2.809180 7.433965 8.664124 8.867946 8.854240 6.144273 3.941764 4.275370 6.013996 7.314935 4.356599 3.794556 5.167700 6.384842 2.484792 7.367612 6.242893 8.261346 8.332276 1.788873 0.000000 8.635677 4.945312 4.387427 2.885034 5.063800 2.901341 4.882466 2.204244 6.222440 6.410787 1.105845 2.812412 6.678034 7.447723 7.207442 7.168037 5.021404 2.398584 2.946743 5.146056 6.128994 3.898346 3.296696 4.052748 4.926150 3.093773 6.290391 4.629377 6.832711 6.876375 1.788188 1.783994 0.000000 8.886395 5.536835 4.584970 3.518649 5.613741 2.802807 6.436113 2.205324 7.810485 6.577193 3.521415 1.106382 7.886806 8.776764 7.765207 7.669963 4.292989 4.266808 3.092085 5.309420 6.423719 2.544231 3.776929 5.992336 6.751192 2.524319 8.374639 5.213028 6.368293 7.081687 4.381471 3.826092 3.832969 0.000000 8.324064 4.891840 4.303123 2.965633 5.502838 2.910210 6.018687 2.208951 7.512136 6.112965 2.818485 1.106173 7.896939 8.485594 7.047134 6.756114 4.377100 3.371634 2.257850 5.508169 6.390761 3.228526 3.927022 5.522366 6.075767 3.094852 7.910194 4.343132 6.095182 6.777906 3.838159 3.172380 2.627563 1.788948 0.000000 9.998264 6.461254 5.625876 4.235966 6.577283 3.539311 7.048520 2.198482 8.420335 7.698680 2.804638 1.106113 8.535897 9.562156 8.735723 8.523111 5.630018 4.590356 3.831282 6.321312 7.530980 3.769226 4.345815 6.374579 7.299033 2.480922 8.779154 6.031147 7.663589 8.248549 3.823776 2.608690 3.162824 1.788973 1.782084 0.000000 8.400473 5.718132 4.773646 4.994004 3.418252 4.696825 2.801744 5.715601 2.205058 6.455149 5.748386 7.152269 1.106695 3.521287 7.513312 8.598141 5.356168 4.799837 6.104490 3.012474 3.888847 5.126392 3.663164 2.601295 3.815976 5.748322 2.526306 6.490664 7.126016 5.873751 4.902195 6.638091 6.077868 7.426480 7.458556 7.910952 0.000000 8.353715 6.406729 5.707693 6.292076 4.179821 6.225008 3.540151 7.388014 2.202865 6.810808 7.449100 8.760922 1.106325 2.803142 7.711007 8.992050 6.249788 6.104858 7.382562 3.989047 4.198340 6.543324 5.269893 3.803986 4.367526 7.468862 2.493820 7.311006 7.532654 6.007481 6.622086 8.374487 7.669735 8.966765 8.987133 9.585272 1.789337 0.000000 7.456417 5.306931 4.390410 5.115791 2.870088 4.967007 2.892370 6.288544 2.203509 5.670297 6.676358 7.540752 1.106208 2.818927 6.816858 8.063673 4.722800 5.211719 6.171607 2.444819 2.851039 5.072034 4.113633 3.288302 3.889403 6.369157 3.094300 6.226355 6.215952 4.888498 6.034614 7.659254 6.938949 7.586197 7.800487 8.439885 1.788471 1.784823 0.000000 6.562101 5.698108 5.599971 6.574630 4.238006 7.085703 3.538541 8.424500 2.200660 5.687742 8.463396 9.579138 2.812693 1.106261 6.167378 7.576472 6.221332 6.328575 7.515394 4.656715 3.808412 7.407109 6.407307 4.345319 3.771329 8.806729 2.476641 6.654701 6.546789 4.783195 7.808728 9.500315 8.355422 9.778229 9.518023 10.527846 3.826168 2.611218 3.185762 0.000000 5.038054 4.252182 4.524383 5.553799 3.504138 6.406131 2.791255 7.744392 2.203484 4.218090 7.753863 8.720675 3.519906 1.106495 4.500859 5.859507 5.261335 5.257953 6.352143 4.298932 3.097298 6.791042 5.959431 3.766785 2.536147 8.327587 2.526959 5.151318 5.199545 3.464617 7.268241 8.823987 7.444455 8.958562 8.477459 9.702500 4.378991 3.825336 3.832809 1.790058 0.000000 5.369696 4.446612 4.270620 5.489025 2.969027 6.038122 2.913393 7.510499 2.207939 4.264463 7.827794 8.509248 2.809479 1.106294 5.012622 6.462232 4.699954 5.505510 6.359876 3.439089 2.234985 6.168317 5.521687 3.930092 3.231116 7.924795 3.093220 5.465543 4.980887 3.266388 7.352199 8.913159 7.727718 8.557867 8.439745 9.530122 3.834374 3.149572 2.625157 1.782073 1.790593 0.000000 2.137979 2.707414 4.073886 5.063311 4.422801 6.496888 4.435993 7.665961 5.181631 2.166354 7.789491 8.002319 6.549808 4.666204 1.111467 2.175418 4.647140 4.931077 5.193474 5.512959 4.136692 6.794958 6.697292 5.238929 3.544607 8.579637 5.556089 3.037134 3.085478 2.485377 7.816144 8.806931 7.101857 8.182840 7.344086 8.998706 7.129959 7.241755 6.583033 5.550656 3.797212 4.668644 0.000000 2.582152 4.096651 5.557932 6.265818 6.417606 7.769845 6.649206 8.694201 7.612497 3.520975 8.863814 8.590036 8.937801 7.186324 2.169904 1.103216 5.876917 6.250867 5.933816 7.436290 6.224581 7.980005 8.270501 7.284115 5.753692 9.708783 7.971259 3.790975 3.794919 4.319712 9.166726 9.750363 8.028932 8.713898 7.718594 9.494941 9.422182 9.704236 8.897625 8.077753 6.328917 7.101633 2.533164 0.000000 2.670345 3.438682 4.694647 5.424441 5.798756 6.810973 6.413203 7.742658 7.545445 2.805787 8.185786 7.473136 8.671282 7.257851 2.177962 1.105109 4.720881 5.706478 4.950906 6.677251 5.632182 6.824872 7.449555 7.008609 5.728637 8.706458 8.096840 3.031746 2.594197 3.793275 8.609783 9.063716 7.466196 7.420047 6.654656 8.409199 9.091227 9.546091 8.451131 8.253947 6.610024 6.971629 3.095693 1.788084 0.000000 3.377488 2.837819 4.240152 4.664082 5.313965 6.183838 5.543603 6.990747 6.750232 2.893061 7.119052 6.876929 8.012252 6.677093 2.188562 1.105042 4.670233 4.619397 4.253439 6.280366 5.399404 6.487927 6.754595 5.990082 4.693866 8.034579 7.100187 2.241309 3.272390 3.891576 7.481943 7.980975 6.270015 7.088510 5.987735 7.759107 8.323321 8.892739 8.009883 7.678837 5.947002 6.658094 2.501999 1.786864 1.802704 0.000000 0.991297 4.004198 5.038761 6.403851 5.180085 7.629973 5.650312 8.990049 6.081808 2.648384 9.436484 9.273186 7.177329 5.121281 2.030659 3.268670 5.157716 6.599107 6.555513 6.101666 4.423296 7.605615 7.804042 6.650155 5.092726 9.773746 6.721187 4.527797 2.956375 2.436142 9.463764 10.494919 8.910509 9.188111 8.734746 10.344144 7.970407 7.748328 6.905893 5.853439 4.464301 4.669087 2.400551 3.497602 3.585302 4.157089 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H31NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.688019"
                                 y3="-1.650047"
                                 z3="-0.396288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.980154"
                                 y3="-1.049825"
                                 z3="0.099941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.142424"
                                 y3="-0.421436"
                                 z3="-0.652551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.472665"
                                 y3="-0.834319"
                                 z3="0.028643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.049445"
                                 y3="1.118999"
                                 z3="-0.752004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.731451"
                                 y3="-0.300175"
                                 z3="-0.692671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.04119"
                                 y3="1.846464"
                                 z3="0.612157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.086802"
                                 y3="-0.873351"
                                 z3="-0.185119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.545998"
                                 y3="3.318342"
                                 z3="0.586127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.271942"
                                 y3="-1.144848"
                                 z3="-0.609312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.326231"
                                 y3="-0.568983"
                                 z3="1.313916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.235428"
                                 y3="-2.387486"
                                 z3="-0.473137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.299102"
                                 y3="4.213106"
                                 z3="-0.353473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.051937"
                                 y3="3.419841"
                                 z3="0.238386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.399319"
                                 y3="-1.628422"
                                 z3="0.332416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.203751"
                                 y3="-3.059487"
                                 z3="0.842459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.177083"
                                 y3="-0.810426"
                                 z3="-1.704771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.456719"
                                 y3="-0.494607"
                                 z3="1.081282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.509978"
                                 y3="-1.94397"
                                 z3="0.054408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.740174"
                                 y3="1.522434"
                                 z3="-1.41481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.006063"
                                 y3="1.315732"
                                 z3="-1.274609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.643028"
                                 y3="-0.517474"
                                 z3="-1.778371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.763552"
                                 y3="0.803927"
                                 z3="-0.595372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.98989"
                                 y3="1.842092"
                                 z3="1.023085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.666254"
                                 y3="1.258671"
                                 z3="1.313378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.880061"
                                 y3="-0.350377"
                                 z3="-0.761401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.422345"
                                 y3="3.709364"
                                 z3="1.619071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.695158"
                                 y3="-1.968627"
                                 z3="0.466461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.247153"
                                 y3="-1.816987"
                                 z3="-1.503628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.539009"
                                 y3="-0.133874"
                                 z3="-0.97739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.221208"
                                 y3="0.511945"
                                 z3="1.526254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.342252"
                                 y3="-0.878785"
                                 z3="1.622157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.604634"
                                 y3="-1.111557"
                                 z3="1.952511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.071461"
                                 y3="-2.609836"
                                 z3="-1.544471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.512445"
                                 y3="-2.985407"
                                 z3="0.112871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.248845"
                                 y3="-2.739533"
                                 z3="-0.203811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.374723"
                                 y3="4.157089"
                                 z3="-0.099158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.012955"
                                 y3="5.27202"
                                 z3="-0.280836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.183831"
                                 y3="3.903104"
                                 z3="-1.409081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.412856"
                                 y3="4.459526"
                                 z3="0.350659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.657736"
                                 y3="2.77422"
                                 z3="0.902096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.246775"
                                 y3="3.114953"
                                 z3="-0.807065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.454082"
                                 y3="-0.927137"
                                 z3="1.192974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.082768"
                                 y3="-3.369305"
                                 z3="1.432737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.096088"
                                 y3="-3.758322"
                                 z3="-0.006837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.31252"
                                 y3="-3.133416"
                                 z3="1.491581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.886014"
                                 y3="-0.735751"
                                 z3="-0.724208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H31NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,16,6,7,4,5,10,8,9,15,3,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/rA:47ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s2;s8;s8;s9;s9;s1s10;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4353324 0.2695904 0.1796568</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= 12561 NPrTT= 61155 LenC2= 11295 LenP2D= 35230.</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= 222 RedAO= T EigKep= 1.74D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 215 215 215 215 215 MxSgAt= 47 MxSgA2= 47.</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">-680.617764623333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.752135951473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134371328140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.096893362814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.344757411342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.100459375341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003566012526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106084962047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005625586706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106205165761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120203714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106214030179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008864419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687146595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473116416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687474586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687615445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687693875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687698371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687698521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687698580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.106687698565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-681.106687699</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.773318180951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.957268032705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.411350422333e+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=312082093.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169540 IEndB=      169540 NGot=   402653184 MDV=    96115764</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115764 LenY=    96066039</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=  24753 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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652488 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=311926018.</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= 24753 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.40D+02 1.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 9.90D+00 3.86D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.16D-02 1.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.45D-06 1.21D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 9.67D-11 1.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.82D-15 7.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 615 with 144 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 163.80 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">183.577 1.573 169.893 -1.223 -1.421 137.918</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.279 -1.615 248.243 -4.074 -3.501 239.268</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">PT3438.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T01:53:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.75152 -13.97532 -9.94492 -9.92175 -9.91453 -9.89975 -9.89428 -9.88754 -9.88661 -9.88080 -9.88057 -9.87869 -9.87789 -9.87559 -9.87524 -9.87453 -0.91772 -0.81960 -0.73301 -0.72182 -0.69898 -0.67064 -0.64586 -0.61332 -0.60917 -0.60570 -0.58305 -0.56495 -0.51924 -0.51024 -0.48547 -0.47026 -0.45321 -0.44176 -0.42063 -0.40658 -0.40112 -0.38993 -0.38585 -0.37982 -0.37706 -0.36717 -0.35937 -0.35494 -0.34279 -0.33737 -0.33314 -0.32607 -0.32474 -0.32021 -0.31491 -0.31100 -0.30574 -0.29727 -0.29330 -0.28856 -0.27570 -0.27396 -0.27190 -0.26718 -0.26307 -0.25924 -0.25437 -0.21202 -0.16633</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">0.04413 0.06529 0.07255 0.07724 0.08919 0.09953 0.09981 0.10506 0.10872 0.11581 0.11902 0.12144 0.12916 0.13161 0.13820 0.14360 0.14559 0.15083 0.15274 0.15887 0.16033 0.16515 0.16793 0.17237 0.17391 0.18005 0.18141 0.18495 0.18923 0.19201 0.19865 0.20052 0.20363 0.20589 0.21209 0.21802 0.21955 0.22540 0.22871 0.23600 0.23843 0.24348 0.24921 0.25782 0.26302 0.27774 0.28343 0.28989 0.29458 0.29623 0.30625 0.30756 0.31368 0.32064 0.33205 0.33708 0.33939 0.35007 0.35096 0.35952 0.36205 0.37368 0.37518 0.38380 0.39565 0.40383 0.40798 0.42331 0.42877 0.44204 0.44449 0.45450 0.46124 0.46724 0.48133 0.48214 0.48442 0.49778 0.50893 0.52706 0.53853 0.55637 0.57507 0.58677 0.59682 0.61736 0.65261 0.67837 0.70365 0.74966 0.76060 0.79370 0.80544 0.84157 0.85339 0.87347 0.88117 0.90913 0.92970 0.94131 0.94687 0.95769 0.97108 0.98621 0.99115 1.00285 1.02312 1.03573 1.04176 1.04858 1.06020 1.06322 1.06696 1.08092 1.08685 1.09028 1.09417 1.11103 1.12756 1.12924 1.13603 1.14096 1.16810 1.18015 1.19406 1.21520 1.23201 1.24506 1.25545 1.26951 1.27452 1.31593 1.32952 1.34016 1.34454 1.35707 1.36994 1.45227 1.48036 1.59041 1.66885 22.46837 22.50840 22.51974 22.57276 22.62081 22.63193 22.63714 22.63767 22.64454 22.66356 22.68495 22.69134 22.69574 22.70615 31.54532 41.50048</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.452452 -0.361908 -0.004663 -0.493041 -0.440812 -0.404808 -0.396762 -0.036092 -0.037711 -0.386085 -0.718472 -0.712538 -0.717259 -0.714322 -0.052497 -0.694906 0.179736 0.242668 0.186592 0.223537 0.196345 0.192144 0.209550 0.195562 0.228374 0.196738 0.194101 0.250646 0.202673 0.194815 0.211878 0.210507 0.218677 0.212653 0.207352 0.212706 0.210189 0.208923 0.217771 0.211519 0.213854 0.200766 0.199254 0.241817 0.221940 0.199253 0.331786</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.120666 -0.111262 0.175073 -0.063781 -0.020930 -0.003114 0.027174 0.160646 0.156390 0.011404 -0.077410 -0.079827 -0.080375 -0.088183 0.146757 -0.031896</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">-6.96677294e-01 3.10911320e-01 -1.13494999e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83577106e+02 1.57296816e+00 1.69893296e+02 -1.22285805e+00 -1.42132161e+00 1.37918367e+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">-13.6629 -0.0007 -0.0006 0.0006 7.3920 11.9084 24.4881 26.5648 32.6540</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">24.2197 25.9690 31.4970 38.5167 43.0642 61.1590 90.7668 103.9541 110.6150 163.2164 174.5158 182.4006 195.3444 212.6505 219.2220 220.6991 231.3539 234.1765 245.6610 277.1638 304.7653 323.1100 354.3141 361.7462 363.9203 373.1262 397.8902 428.0323 457.2941 484.1405 521.5076 557.1260 592.5158 671.6856 757.2814 764.7594 789.4235 800.7865 829.9991 851.4070 905.8154 912.0253 913.7966 918.7786 936.4768 942.4207 954.0618 959.7156 964.0766 980.0080 1004.8700 1009.7278 1036.3808 1064.6135 1077.0788 1089.7367 1092.1630 1121.5217 1129.4571 1140.7055 1156.5014 1163.5942 1191.2947 1193.0018 1198.7362 1210.1452 1222.3768 1247.6425 1254.4939 1271.8698 1285.7237 1287.8730 1290.4155 1314.9421 1319.2023 1333.6636 1336.6560 1338.2946 1342.6676 1361.6080 1368.9711 1374.3248 1375.3808 1375.8137 1377.5850 1391.7686 1393.7287 1402.2376 1456.4973 1459.0730 1463.4895 1464.6138 1466.8522 1467.0911 1471.9064 1475.2089 1476.4847 1479.8705 1483.2218 1484.9607 1485.9926 1487.0658 1489.3026 1491.2696 2827.5640 2871.0894 2948.1286 2949.7155 2962.3144 2962.9038 2965.7907 2965.9048 2967.1407 2969.2842 2971.7890 2973.6632 2988.1858 2989.3850 2999.0807 3007.3660 3016.2888 3038.9552 3041.5529 3059.2535 3061.5533 3063.0824 3064.7233 3066.1573 3066.7188 3067.6456 3070.7258 3086.3509 3096.9475 3431.5961 3551.5135</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.3000 2.7643 3.4410 2.7287 2.9108 3.6394 2.5513 2.2630 2.3265 3.3302 2.5037 2.0634 1.5441 1.2255 1.2482 1.5188 1.3795 1.1355 1.6644 2.2502 1.4508 1.9463 2.0222 2.0352 2.1634 2.2004 2.4335 2.6094 2.3908 2.9113 2.7798 2.2524 2.2864 1.4739 1.3094 1.5099 3.0097 2.2441 2.6585 2.5466 1.3217 1.2587 1.2200 2.2323 1.6427 1.4933 2.1054 1.4972 1.8141 1.9091 1.9178 1.9583 1.8503 2.0191 1.7945 1.3327 2.0118 2.1903 1.7921 2.2677 2.3268 2.3206 1.8803 1.9100 1.4337 1.2982 1.3287 1.2769 1.3360 1.3335 1.1440 1.2224 1.2302 1.3975 1.4523 1.4402 1.4273 1.3759 1.3519 1.4036 1.4578 1.2455 1.3543 1.3668 1.2221 1.2174 1.2157 1.5177 1.1378 1.0748 1.0730 1.0472 1.0522 1.0833 1.0724 1.0635 1.0750 1.0752 1.0752 1.0622 1.0537 1.0565 1.0582 1.0740 1.0813 1.0692 1.0681 1.0742 1.0824 1.0653 1.0443 1.0544 1.0587 1.0357 1.0520 1.0411 1.0366 1.0622 1.0872 1.0962 1.0968 1.0996 1.1011 1.0996 1.0998 1.0998 1.0994 1.0991 1.0985 1.0989 1.0985 1.0998 1.0991 1.0735 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0011 0.0011 0.0020 0.0024 0.0032 0.0080 0.0124 0.0144 0.0168 0.0523 0.0449 0.0404 0.0347 0.0327 0.0353 0.0436 0.0435 0.0367 0.0592 0.1018 0.0794 0.1197 0.1496 0.1569 0.1688 0.1805 0.2270 0.2817 0.2946 0.4020 0.4454 0.4119 0.4729 0.3918 0.4424 0.5203 1.1051 0.8479 1.0790 1.0876 0.6390 0.6169 0.6002 1.1102 0.8488 0.7814 1.1291 0.8125 0.9934 1.0803 1.1410 1.1764 1.1709 1.3483 1.2266 0.9325 1.4139 1.6232 1.3469 1.7385 1.8335 1.8512 1.5723 1.6016 1.2138 1.1201 1.1697 1.1711 1.2388 1.2709 1.1142 1.1945 1.2069 1.4237 1.4891 1.5093 1.5025 1.4519 1.4360 1.5332 1.6097 1.3860 1.5094 1.5243 1.3665 1.3894 1.3914 1.7583 1.4221 1.3482 1.3540 1.3235 1.3339 1.3738 1.3689 1.3636 1.3808 1.3874 1.3937 1.3800 1.3709 1.3765 1.3829 1.4072 5.0935 5.1929 5.4694 5.5069 5.5963 5.5103 5.4117 5.4646 5.4916 5.3801 5.4739 5.4239 5.4533 5.5927 5.7613 5.8414 5.8791 5.9833 6.0015 6.0636 6.0736 6.0796 6.0839 6.0878 6.0872 6.0928 6.1029 6.1726 6.2110 7.4478 7.9216</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.1953 0.3225 0.1589 0.0150 0.0321 0.3515 0.9336 1.0512 0.9877 0.3401 0.4464 1.1501 3.2188 2.7516 0.0724 5.6637 0.5103 0.3755 0.1296 0.3404 60.7784 86.5259 0.4488 0.1185 0.6117 0.1652 5.2684 11.8638 19.6809 4.6814 2.0134 9.2735 6.7438 52.3219 7.2620 8.0431 1.7942 0.7877 4.2060 4.5775 7.3843 1.5997 2.1239 25.8957 4.9037 4.6097 0.7415 0.8603 3.9065 3.0363 1.1382 3.2195 4.4823 49.8157 10.2254 0.4075 5.1847 38.0375 2.3936 21.4297 23.0724 5.6975 5.4126 12.4941 8.9472 23.6407 46.1223 22.9985 17.9395 12.2285 0.6676 3.1647 4.7380 7.6445 0.7201 6.6392 2.2501 1.2961 3.1250 3.8229 10.7448 20.3916 14.0715 13.1991 24.3333 18.6707 14.3222 22.9239 26.6019 0.4374 0.6420 2.2198 2.1401 3.0931 10.3342 2.3479 2.5058 9.7974 19.9104 20.4790 14.8489 4.3458 28.9042 9.5593 80.4791 87.1953 12.2757 18.0788 48.9385 2.7659 7.9193 58.2172 113.3194 48.0972 11.1490 12.4367 16.5278 32.5901 54.5157 18.7647 1.7210 71.9346 69.3176 7.2229 31.9039 22.3675 9.4608 76.4148 105.5589 63.1320 108.1549 39.4861 31.3602 1.9968 6.4837</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a7 a25" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
