<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243714</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.43496"
                        y3="2.10878"
                        z3="-0.09331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53695"
                        y3="-0.5990"
                        z3="-0.17042"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34496"
                        y3="-0.0131"
                        z3="-0.3318"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.57407"
                        y3="0.31981"
                        z3="0.4430"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18465"
                        y3="-1.42312"
                        z3="-0.76953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.76435"
                        y3="0.57044"
                        z3="-0.49645"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63717"
                        y3="-2.24068"
                        z3="0.23958"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.03691"
                        y3="0.87469"
                        z3="0.30456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.62506"
                        y3="-3.73159"
                        z3="-0.1210"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.60706"
                        y3="0.97941"
                        z3="-0.53744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85889"
                        y3="0.63174"
                        z3="-1.31963"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.23096"
                        y3="1.12438"
                        z3="-0.61346"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.48001"
                        y3="-4.54435"
                        z3="0.84825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04708"
                        y3="0.48722"
                        z3="-0.37638"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.53589"
                        y3="1.75236"
                        z3="0.24589"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79231"
                        y3="-0.50713"
                        z3="1.1520"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.37473"
                        y3="1.23378"
                        z3="1.05603"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.19451"
                        y3="-1.87222"
                        z3="-0.90452"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30458"
                        y3="-1.44724"
                        z3="-1.77127"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.92969"
                        y3="-0.30168"
                        z3="-1.15615"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.53147"
                        y3="1.41752"
                        z3="-1.17309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.24678"
                        y3="-2.09412"
                        z3="1.26448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.68632"
                        y3="-1.87041"
                        z3="0.26864"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.87209"
                        y3="1.76132"
                        z3="0.94954"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.26354"
                        y3="0.0362"
                        z3="0.99191"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.00139"
                        y3="-3.87367"
                        z3="-1.15359"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.41321"
                        y3="-4.11699"
                        z3="-0.11651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.74781"
                        y3="-0.29076"
                        z3="-1.9284"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.04833"
                        y3="1.4503"
                        z3="-2.04807"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.44939"
                        y3="0.25365"
                        z3="-1.24179"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.13489"
                        y3="1.3467"
                        z3="-0.0348"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.05438"
                        y3="1.97513"
                        z3="-1.28233"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.11481"
                        y3="-4.4637"
                        z3="1.87822"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.48281"
                        y3="-5.60682"
                        z3="0.5812"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.52336"
                        y3="-4.20293"
                        z3="0.84595"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.14921"
                        y3="1.55836"
                        z3="1.13732"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.69788"
                        y3="2.41179"
                        z3="0.5461"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.15334"
                        y3="2.33476"
                        z3="-0.45164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C12H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/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-9222.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=000243714.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243714</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 14 4 5 10 6 16 17 7 18 19 8 20 21 9 22 23 12 24 25 13 26 27 11 14 28 29 30 31 32 33 34 35 15 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2257 1.2092 1.4906 1.4851 1.3906 1.5369 1.1109 1.1184 1.5369 1.1134 1.1151 1.5341 1.106 1.1089 1.5339 1.1065 1.1129 1.5267 1.1087 1.1076 1.5267 1.1082 1.1075 1.5165 1.5239 1.1108 1.112 1.0957 1.0961 1.0965 1.0958 1.0955 1.0978 1.4922 1.0993 1.1078 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 12 12 24 7 7 7 13 13 26 1 1 3 10 10 10 14 14 28 8 8 8 30 30 31 9 9 9 33 33 34 2 2 11 14 14 14 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 10 10 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 11 11 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 15 15 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.018 118.815 124.0682 110.9341 109.1158 108.6904 111.0606 109.8652 107.0672 111.6696 108.7107 109.4319 110.4891 110.1043 106.2777 110.8299 110.597 109.5672 110.1096 109.9567 105.6532 111.0056 110.4289 110.1353 110.1019 109.6908 105.3282 111.5447 109.8163 110.0963 109.5894 109.6894 105.9498 111.3312 109.9359 110.1624 109.4584 109.7036 106.1124 120.5263 120.9335 118.5402 110.2489 112.9864 108.0434 109.7807 110.0258 105.6254 111.7614 111.1446 111.5757 107.4289 107.3892 107.3058 111.7714 111.2826 111.4274 107.5392 107.2071 107.3787 120.4283 123.9067 115.665 111.7956 111.7083 111.6407 107.8987 107.1485 106.3588</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 3 3 3 10 10 28 28 29 29 2 2 2 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 16 17 6 16 17 7 18 19 7 18 19 1 11 1 11 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 28 29 14 28 29 2 15 2 15 2 15 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-82.8166 39.853 156.2868 100.6482 -136.6822 -20.2484 -93.511 28.6457 144.3224 82.8239 -155.0194 -39.3427 -0.2743 179.649 -176.5477 3.3755 178.4334 56.024 -60.047 56.8976 -65.5118 178.4172 -61.3662 176.2245 60.1535 171.89 49.486 -66.4277 50.761 -71.6431 172.4432 -66.3305 171.2654 55.3517 -179.9123 58.3913 -57.8957 -57.2198 -178.9162 64.7969 58.7973 -62.8991 -179.1861 177.9821 56.5117 -60.0821 -59.4244 179.1052 62.5114 56.0402 -65.4301 177.976 60.3168 -179.6715 -59.9413 -177.8556 -57.8439 61.8864 -61.9342 58.0775 177.8078 60.5907 -179.1555 -59.3393 -177.6611 -57.4073 62.4089 -61.6106 58.6432 178.4594 75.2179 -161.531 -45.0504 -104.705 18.5461 135.0267 110.0393 -70.0194 -15.0609 164.8804 -130.8931 49.0482 -18.7369 -139.7652 101.2818 161.3241 40.2958 -78.6572</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>
                  </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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9316 NPrTT= 46137 LenC2= 8451 LenP2D= 27050.</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= 196 RedAO= T EigKep= 2.03D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 11 out of a maximum of 204</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="108">0.00168 0.00254 0.00268 0.00310 0.00316 0.00410 0.00412 0.00437 0.00503 0.00631 0.00758 0.01187 0.02087 0.02806 0.03515 0.03533 0.03550 0.03568 0.03807 0.04082 0.04356 0.04791 0.04818 0.04833 0.04839 0.05275 0.05337 0.05498 0.05500 0.05564 0.05581 0.06010 0.06597 0.07016 0.07528 0.08182 0.08231 0.08299 0.08336 0.09369 0.09545 0.09636 0.12105 0.12153 0.12172 0.12179 0.12725 0.12869 0.13152 0.15240 0.15993 0.16000 0.16000 0.16002 0.16006 0.16022 0.16080 0.16207 0.19709 0.21894 0.21898 0.21945 0.21999 0.22396 0.22955 0.24143 0.25059 0.25141 0.25847 0.27524 0.28823 0.28890 0.29060 0.29284 0.29730 0.29797 0.30487 0.31052 0.31968 0.32207 0.32298 0.32336 0.32483 0.32530 0.32715 0.32735 0.32787 0.32800 0.32845 0.32856 0.32915 0.33005 0.33053 0.33125 0.33424 0.33773 0.33850 0.33955 0.34079 0.34117 0.34155 0.34157 0.34307 0.34448 0.43868 0.58692 0.77412 0.96961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58805770D-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">0.00217769 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000125 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">2.41292 2.38251 2.80973 2.80527 2.61501 2.92049 2.09239 2.08548 2.92194 2.09199 2.08912 2.92088 2.09706 2.09116 2.92124 2.09587 2.09204 2.91742 2.09512 2.09706 2.91767 2.09692 2.09759 2.92059 2.91752 2.07690 2.08635 2.09092 2.08891 2.09012 2.09054 2.08899 2.08921 2.86309 2.08010 2.09071 2.09347 2.03625 2.05073 2.19619 1.97059 1.88325 1.88141 1.92546 1.90834 1.89279 1.98644 1.86670 1.92317 1.91061 1.92008 1.85120 1.95594 1.91743 1.89408 1.90964 1.91535 1.86935 1.95533 1.90346 1.91206 1.91216 1.91450 1.86405 1.96450 1.90483 1.91112 1.91181 1.91145 1.85702 1.96069 1.90847 1.91454 1.90797 1.91262 1.85661 2.12715 2.08094 2.07478 1.91604 1.98301 1.84783 1.89076 1.90937 1.91592 1.93806 1.94516 1.93562 1.88167 1.87882 1.88184 1.93712 1.94521 1.93398 1.88209 1.87841 1.88449 2.10382 2.15143 2.02777 1.93334 1.90684 1.91318 1.94255 1.90428 1.86220 -1.55323 0.57933 2.62021 1.59339 -2.55724 -0.51635 -1.63727 0.47505 2.47969 1.49882 -2.67204 -0.66740 -0.02114 3.09334 3.12600 -0.04271 3.11733 0.99054 -1.04796 1.00864 -1.11816 3.12653 -1.07151 3.08488 1.04638 3.05864 0.93875 -1.09575 0.97103 -1.14886 3.09983 -1.05665 3.10664 1.07214 3.13880 1.01236 -1.01395 -1.01315 -3.13958 1.11729 1.03319 -1.09325 -3.11955 3.13378 1.01218 -1.01763 -1.03453 3.12706 1.09725 1.00637 -1.11522 3.13815 1.04724 -3.13775 -1.04099 -3.11347 -1.01527 1.08148 -1.08301 1.01518 3.11194 1.04964 -3.13543 -1.03639 -3.11167 -1.01355 1.08549 -1.08323 1.01489 3.11393 1.24615 -2.91696 -0.81305 -1.86905 0.25102 2.35493 1.79729 -1.32571 -0.37720 2.78298 -2.46529 0.69489 -0.18882 -2.33483 1.91352 2.93362 0.78761 -1.24723</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">-0.00004 -0.00004 0.00001 -0.00001 -0.00013 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00010 -0.00008 -0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="194">-0.00003 -0.00002 0.00002 0.00000 -0.00012 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00014 -0.00012 0.00000 0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 -0.00002 0.00005 0.00006 -0.00011 -0.00004 -0.00001 0.00006 -0.00001 -0.00002 0.00002 -0.00003 0.00009 0.00000 0.00002 -0.00004 -0.00003 -0.00005 -0.00001 0.00005 0.00002 0.00002 -0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00015 -0.00005 0.00004 0.00006 -0.00001 0.00010 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00011 0.00000 0.00004 0.00005 0.00000 -0.00004 -0.00008 -0.00003 -0.00018 -0.00022 -0.00017 0.00004 0.00011 0.00012 0.00019 0.00026 0.00027 0.00008 0.00046 -0.00008 0.00030 -0.00017 -0.00015 -0.00014 -0.00012 -0.00011 -0.00010 -0.00013 -0.00011 -0.00010 0.00009 0.00009 0.00004 -0.00002 -0.00002 -0.00007 0.00003 0.00004 -0.00002 -0.00009 -0.00011 -0.00012 -0.00012 -0.00014 -0.00015 -0.00013 -0.00015 -0.00016 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00009 0.00009 0.00009 -0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00009 -0.00033 -0.00040 -0.00028 -0.00004 0.00044 0.00008 0.00056 -0.00008 0.00041 0.00075 0.00076 0.00083 0.00025 0.00027 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="194">-0.00004 -0.00001 -0.00001 -0.00006 -0.00005 -0.00003 0.00000 0.00003 0.00012 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00005 -0.00007 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00024 -0.00007 -0.00005 0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00004 -0.00006 -0.00001 -0.00002 -0.00018 0.00007 0.00010 0.00000 0.00006 -0.00001 -0.00011 0.00006 0.00002 -0.00002 -0.00006 0.00023 -0.00002 -0.00006 -0.00008 -0.00014 0.00004 0.00018 -0.00004 0.00009 -0.00011 -0.00013 0.00007 0.00003 -0.00002 -0.00006 0.00012 0.00003 0.00011 -0.00011 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00027 0.00017 0.00011 0.00066 -0.00011 0.00009 -0.00017 -0.00035 -0.00013 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00010 0.00016 -0.00004 -0.00005 -0.00007 0.00017 0.00002 -0.00004 0.00139 0.00129 0.00133 0.00251 0.00241 0.00245 0.00074 0.00066 0.00065 -0.00048 -0.00056 -0.00057 0.00062 0.00087 0.00185 0.00210 -0.00098 -0.00086 -0.00084 -0.00098 -0.00085 -0.00084 -0.00096 -0.00084 -0.00082 -0.00019 -0.00013 -0.00034 -0.00009 -0.00003 -0.00024 0.00005 0.00011 -0.00010 -0.00042 -0.00051 -0.00049 -0.00050 -0.00059 -0.00057 -0.00061 -0.00070 -0.00068 -0.00012 -0.00010 -0.00013 -0.00013 -0.00011 -0.00013 -0.00003 0.00000 -0.00003 -0.00033 -0.00036 -0.00034 -0.00018 -0.00020 -0.00018 -0.00020 -0.00022 -0.00021 0.00032 0.00029 0.00028 0.00028 0.00025 0.00024 0.00033 0.00030 0.00029 -0.00003 0.00017 0.00000 -0.00026 -0.00006 -0.00023 0.00073 0.00049 0.00055 0.00031 0.00101 0.00077 -0.00013 -0.00028 -0.00017 0.00012 -0.00004 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">-0.00006 -0.00003 0.00002 -0.00006 -0.00017 -0.00004 0.00001 0.00008 0.00015 0.00001 0.00008 0.00002 -0.00003 -0.00001 0.00005 -0.00008 0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00038 -0.00018 -0.00006 0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 0.00000 -0.00011 0.00002 -0.00005 -0.00013 0.00013 -0.00001 -0.00004 0.00005 0.00005 -0.00012 0.00004 0.00004 -0.00005 0.00003 0.00023 0.00001 -0.00010 -0.00011 -0.00019 0.00003 0.00022 -0.00003 0.00011 -0.00014 -0.00017 0.00011 0.00000 -0.00003 -0.00007 0.00017 0.00001 0.00016 -0.00013 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00024 0.00015 0.00011 0.00052 -0.00016 0.00013 -0.00011 -0.00036 -0.00003 -0.00002 -0.00004 0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00007 -0.00009 0.00015 -0.00002 -0.00016 -0.00007 0.00021 0.00007 -0.00004 0.00136 0.00121 0.00131 0.00233 0.00218 0.00228 0.00077 0.00077 0.00077 -0.00029 -0.00030 -0.00030 0.00070 0.00132 0.00178 0.00240 -0.00115 -0.00101 -0.00098 -0.00110 -0.00096 -0.00093 -0.00109 -0.00095 -0.00092 -0.00010 -0.00004 -0.00030 -0.00011 -0.00005 -0.00031 0.00008 0.00014 -0.00012 -0.00051 -0.00062 -0.00061 -0.00062 -0.00074 -0.00072 -0.00074 -0.00086 -0.00084 -0.00009 -0.00007 -0.00010 -0.00008 -0.00006 -0.00009 0.00006 0.00009 0.00005 -0.00038 -0.00040 -0.00037 -0.00018 -0.00020 -0.00016 -0.00022 -0.00024 -0.00020 0.00032 0.00029 0.00029 0.00029 0.00026 0.00026 0.00032 0.00030 0.00030 0.00000 0.00013 0.00009 -0.00059 -0.00047 -0.00051 0.00069 0.00093 0.00063 0.00087 0.00093 0.00117 0.00062 0.00048 0.00066 0.00037 0.00023 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">2.41285 2.38248 2.80975 2.80521 2.61484 2.92045 2.09240 2.08556 2.92209 2.09200 2.08919 2.92090 2.09703 2.09116 2.92129 2.09579 2.09204 2.91738 2.09513 2.09705 2.91764 2.09690 2.09756 2.92021 2.91734 2.07685 2.08644 2.09084 2.08883 2.09004 2.09046 2.08892 2.08913 2.86308 2.07999 2.09073 2.09343 2.03611 2.05087 2.19619 1.97054 1.88330 1.88145 1.92533 1.90838 1.89282 1.98639 1.86673 1.92340 1.91062 1.91998 1.85109 1.95575 1.91745 1.89430 1.90962 1.91546 1.86921 1.95516 1.90357 1.91206 1.91213 1.91443 1.86422 1.96451 1.90499 1.91100 1.91180 1.91144 1.85699 1.96067 1.90846 1.91454 1.90797 1.91262 1.85664 2.12691 2.08108 2.07489 1.91656 1.98285 1.84796 1.89065 1.90901 1.91589 1.93805 1.94512 1.93565 1.88168 1.87880 1.88187 1.93714 1.94517 1.93397 1.88208 1.87842 1.88452 2.10375 2.15135 2.02793 1.93332 1.90668 1.91311 1.94276 1.90436 1.86216 -1.55188 0.58054 2.62152 1.59572 -2.55505 -0.51407 -1.63649 0.47582 2.48046 1.49853 -2.67234 -0.66770 -0.02043 3.09466 3.12778 -0.04032 3.11618 0.98953 -1.04895 1.00754 -1.11911 3.12560 -1.07261 3.08393 1.04545 3.05853 0.93871 -1.09605 0.97092 -1.14890 3.09952 -1.05658 3.10679 1.07202 3.13828 1.01174 -1.01456 -1.01377 -3.14032 1.11657 1.03245 -1.09410 -3.12040 3.13368 1.01211 -1.01773 -1.03461 3.12700 1.09716 1.00644 -1.11513 3.13821 1.04686 -3.13815 -1.04136 -3.11364 -1.01547 1.08132 -1.08323 1.01494 3.11173 1.04995 -3.13514 -1.03609 -3.11139 -1.01329 1.08575 -1.08291 1.01518 3.11423 1.24616 -2.91683 -0.81296 -1.86964 0.25056 2.35442 1.79798 -1.32478 -0.37658 2.78385 -2.46436 0.69607 -0.18820 -2.33435 1.91418 2.93400 0.78785 -1.24682</array>
                     </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">0.000133 0.000020 0.008946 0.002178</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">-2.991438e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 14 4 5 10 6 16 17 7 18 19 8 20 21 9 22 23 12 24 25 13 26 27 11 14 28 29 30 31 32 33 34 35 15 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2769 1.2608 1.4868 1.4845 1.3838 1.5455 1.1072 1.1036 1.5462 1.107 1.1055 1.5457 1.1097 1.1066 1.5459 1.1091 1.1071 1.5438 1.1087 1.1097 1.544 1.1096 1.11 1.5455 1.5439 1.0991 1.1041 1.1065 1.1054 1.106 1.1063 1.1054 1.1056 1.5151 1.1007 1.1064 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 12 12 24 7 7 7 13 13 26 1 1 3 10 10 10 14 14 28 8 8 8 30 30 31 9 9 9 33 33 34 2 2 11 14 14 14 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 10 10 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 11 11 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 15 15 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">116.6683 117.4985 125.8325 112.9062 107.9021 107.7968 110.3207 109.3399 108.4487 113.8147 106.954 110.1896 109.4701 110.0127 106.0661 112.0673 109.8604 108.5226 109.4145 109.7414 107.1056 112.0321 109.0604 109.5531 109.5586 109.6925 106.8024 112.5575 109.1387 109.4993 109.5384 109.518 106.3995 112.3394 109.3474 109.6951 109.3189 109.5853 106.3758 121.8768 119.2289 118.8763 109.781 113.618 105.8728 108.3323 109.3988 109.7742 111.0429 111.4492 110.9027 107.8117 107.6485 107.8215 110.9888 111.4523 110.8091 107.8356 107.6249 107.9734 120.5398 123.2681 116.1829 110.7721 109.2537 109.6173 111.3001 109.1073 106.6964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 3 3 3 10 10 28 28 29 29 2 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 16 17 6 16 17 7 18 19 7 18 19 1 11 1 11 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 28 29 14 28 29 2 15 2 15 2 15 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-88.9937 33.1931 150.1271 91.2944 -146.5188 -29.5848 -93.8084 27.2184 142.0758 85.8763 -153.0969 -38.2394 -1.211 177.2352 179.1066 -2.4472 178.6099 56.7535 -60.044 57.7906 -64.0657 179.1368 -61.3932 176.7505 59.953 175.247 53.7864 -62.782 55.6359 -65.8246 177.607 -60.5419 177.9976 61.4292 179.8399 58.004 -58.0949 -58.049 -179.8849 64.0162 59.1975 -62.6384 -178.7372 179.5521 57.9939 -58.3057 -59.2742 179.1675 62.8679 57.6608 -63.8974 179.803 60.0026 -179.7797 -59.6445 -178.3885 -58.1708 61.9644 -62.0521 58.1656 178.3008 60.1397 -179.6468 -59.3806 -178.2858 -58.0724 62.1939 -62.0648 58.1487 178.415 71.3994 -167.1294 -46.5846 -107.0886 14.3826 134.9274 102.9774 -75.9574 -21.612 159.4532 -141.2507 39.8145 -10.8186 -133.7757 109.6365 168.0841 45.127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.434959"
                                 y3="2.108783"
                                 z3="-0.093309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.536953"
                                 y3="-0.599003"
                                 z3="-0.17042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.344959"
                                 y3="-0.013102"
                                 z3="-0.3318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.574068"
                                 y3="0.319807"
                                 z3="0.442998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.184654"
                                 y3="-1.423123"
                                 z3="-0.769529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.764346"
                                 y3="0.570442"
                                 z3="-0.496453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.637174"
                                 y3="-2.240682"
                                 z3="0.239583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.036913"
                                 y3="0.874685"
                                 z3="0.304561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.625058"
                                 y3="-3.73159"
                                 z3="-0.120997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.607063"
                                 y3="0.979413"
                                 z3="-0.537436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.858892"
                                 y3="0.631737"
                                 z3="-1.319628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.23096"
                                 y3="1.124375"
                                 z3="-0.613461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.480014"
                                 y3="-4.54435"
                                 z3="0.848248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.047081"
                                 y3="0.487218"
                                 z3="-0.37638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.535893"
                                 y3="1.752359"
                                 z3="0.245887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.792308"
                                 y3="-0.507128"
                                 z3="1.151996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.374727"
                                 y3="1.23378"
                                 z3="1.056033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.194515"
                                 y3="-1.87222"
                                 z3="-0.904517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.304581"
                                 y3="-1.447242"
                                 z3="-1.77127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.929687"
                                 y3="-0.301684"
                                 z3="-1.156148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.531465"
                                 y3="1.417521"
                                 z3="-1.173087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.24678"
                                 y3="-2.094119"
                                 z3="1.264478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.686315"
                                 y3="-1.870413"
                                 z3="0.26864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.872086"
                                 y3="1.761319"
                                 z3="0.949535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.263544"
                                 y3="0.036197"
                                 z3="0.991905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.001388"
                                 y3="-3.873673"
                                 z3="-1.153594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.413211"
                                 y3="-4.116991"
                                 z3="-0.11651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.747809"
                                 y3="-0.290761"
                                 z3="-1.9284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.048328"
                                 y3="1.450303"
                                 z3="-2.048073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.449385"
                                 y3="0.253648"
                                 z3="-1.241785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.134891"
                                 y3="1.346702"
                                 z3="-0.034802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.054375"
                                 y3="1.975132"
                                 z3="-1.282325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.114812"
                                 y3="-4.463696"
                                 z3="1.878224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.482812"
                                 y3="-5.606822"
                                 z3="0.581203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.523356"
                                 y3="-4.202932"
                                 z3="0.845952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.149209"
                                 y3="1.558361"
                                 z3="1.13732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.697875"
                                 y3="2.411789"
                                 z3="0.546103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.153344"
                                 y3="2.33476"
                                 z3="-0.451644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.118303 0.000000 2.273224 3.929194 0.000000 2.743037 5.229056 1.490587 0.000000 3.649048 3.858557 1.485080 2.537420 0.000000 3.572754 6.417185 2.494207 1.536928 3.271648 0.000000 4.366870 3.357370 2.500635 3.389258 1.536916 4.473757 0.000000 4.656065 7.730512 3.850149 2.528371 4.612319 1.534149 5.617546 0.000000 5.843532 4.277228 3.848704 4.644143 2.530859 5.489673 1.533940 6.567560 0.000000 1.225702 3.348187 1.390582 2.480658 2.540248 3.396371 3.312654 4.720852 4.729407 0.000000 2.390211 2.377244 2.499716 3.871610 2.949769 4.696350 3.489201 6.120256 4.690169 1.516502 0.000000 5.774275 8.946654 5.024559 3.890539 5.655025 2.530754 6.818085 1.526715 7.623376 5.840317 7.141944 0.000000 6.800209 4.564476 5.025460 5.757748 3.889779 6.781144 2.527398 7.752291 1.526750 5.761434 5.624510 8.905516 0.000000 3.087521 1.209244 3.429029 4.696214 3.774663 5.813263 3.691680 7.127186 4.871320 2.494370 1.523941 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.653703"
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                           <atom elementType="H"
                                 id="a23"
                                 x3="1.664459"
                                 y3="-1.981839"
                                 z3="0.344661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.840684"
                                 y3="1.74219"
                                 z3="1.026296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.328489"
                                 y3="0.037959"
                                 z3="0.912088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.125838"
                                 y3="-3.954961"
                                 z3="-1.161043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.348957"
                                 y3="-4.271089"
                                 z3="-0.221376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.891442"
                                 y3="-0.396128"
                                 z3="-1.760151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.01071"
                                 y3="1.380172"
                                 z3="-2.04015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.471136"
                                 y3="0.510795"
                                 z3="-1.315824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.135341"
                                 y3="1.543388"
                                 z3="-0.016967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.979635"
                                 y3="2.223753"
                                 z3="-1.198095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.065844"
                                 y3="-4.686805"
                                 z3="1.857241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.53249"
                                 y3="-5.787264"
                                 z3="0.528257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.543386"
                                 y3="-4.362051"
                                 z3="0.909546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.187032"
                                 y3="1.987089"
                                 z3="1.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.623989"
                                 y3="2.666516"
                                 z3="0.355611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.036327"
                                 y3="2.519405"
                                 z3="-0.711721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.114892 0.000000 2.326260 3.945074 0.000000 2.754740 5.185822 1.486844 0.000000 3.715100 4.006972 1.484486 2.528971 0.000000 3.440434 6.433844 2.527431 1.545458 3.362757 0.000000 4.526119 3.529111 2.539316 3.423898 1.546222 4.589757 0.000000 4.554190 7.720324 3.894425 2.563671 4.696229 1.545663 5.730369 0.000000 5.992811 4.513925 3.899365 4.713089 2.563930 5.663670 1.545852 6.749295 0.000000 1.276860 3.366650 1.383803 2.454713 2.554170 3.324220 3.398752 4.678416 4.803924 0.000000 2.438480 2.439524 2.523713 3.882036 3.003440 4.705359 3.574630 6.143888 4.755756 1.545507 0.000000 5.621638 8.987234 5.096630 3.944395 5.798653 2.569681 6.987905 1.543830 7.879890 5.792214 7.175621 0.000000 7.015115 4.830824 5.104261 5.846471 3.942887 6.962161 2.566680 7.937918 1.543965 5.890596 5.738574 9.163551 0.000000 3.092511 1.260770 3.478600 4.706063 3.921568 5.811572 3.915122 7.123657 5.106197 2.527291 1.543884 8.308677 5.708639 0.000000 3.200880 2.445543 4.435142 5.415026 5.201458 6.456665 5.273696 7.638013 6.555429 3.238307 2.596778 8.794738 7.092931 1.515080 0.000000 3.732835 5.488681 2.109223 1.107246 2.597701 2.191562 3.128183 2.801417 4.265263 3.294854 4.576261 4.244217 5.280401 5.246637 6.073752 0.000000 2.361048 5.208446 2.105147 1.103588 3.388738 2.176236 4.064362 2.813553 5.481831 2.536594 4.047627 4.243806 6.461091 4.631835 5.053471 1.793677 0.000000 4.389501 5.101705 2.094671 2.551110 1.107033 3.027907 2.181147 4.211353 2.771259 3.368917 4.014219 5.200827 4.219163 5.011874 6.244813 2.385597 3.595682 0.000000 4.005023 3.972486 2.135099 3.381545 1.105513 3.952104 2.186995 5.402424 2.817910 2.769176 2.731291 6.329066 4.248859 3.842440 5.193388 3.630964 4.213199 1.767785 0.000000 4.147940 6.668998 2.766521 2.187510 3.118488 1.109717 4.456526 2.181936 5.278199 3.742199 4.904967 2.798685 6.679176 6.141748 6.976558 2.557679 3.094916 2.514414 3.562106 0.000000 2.988198 6.439196 2.769614 2.167851 3.810144 1.106596 5.146427 2.183829 6.295065 3.112792 4.440208 2.811615 7.630300 5.632635 6.114075 3.092438 2.491973 3.689447 4.178882 1.782813 0.000000 4.638490 4.019363 2.747773 3.181863 2.177366 4.492934 1.109087 5.396530 2.183494 3.711012 4.209258 6.768011 2.806512 4.392394 5.579016 2.619041 3.689928 2.545321 3.095742 4.516964 5.186594 0.000000 4.339682 2.468931 2.822702 3.925976 2.182238 5.196470 1.107059 6.407489 2.183710 3.231752 3.050245 7.700799 2.795018 3.040111 4.428411 3.826811 4.354049 3.094829 2.529460 5.193931 5.584856 1.779188 0.000000 4.350777 7.749784 4.179354 2.785254 5.215541 2.177601 6.132593 1.108692 7.303164 4.742226 6.274348 2.181166 8.392754 7.094764 7.408639 3.114449 2.580159 4.914699 5.972378 3.094245 2.528024 5.699457 6.681289 0.000000 5.208975 7.932245 4.172225 2.792033 4.731462 2.183034 5.559028 1.109718 6.442768 5.171758 6.607309 2.181666 7.530752 7.497083 8.125353 2.571718 3.152870 4.107417 5.559193 2.539950 3.098570 5.086453 6.349566 1.776345 0.000000 6.198377 4.508595 4.200361 5.227469 2.788792 6.035165 2.181177 7.260038 1.109644 4.940342 4.610323 8.277095 2.179154 5.072471 6.579113 4.964242 6.039439 3.080377 2.586988 5.547711 6.532206 3.097848 2.539777 7.868184 7.070429 0.000000 6.418781 5.511137 4.160267 4.704824 2.796856 5.454688 2.185936 6.398241 1.109999 5.274253 5.452907 7.431414 2.182862 5.983473 7.404253 4.115441 5.587883 2.544212 3.155016 4.935307 6.208531 2.537307 3.100791 7.064585 5.974053 1.777057 0.000000 3.354396 2.561847 2.676309 4.155917 2.571651 4.924992 3.103086 6.424089 4.015910 2.226554 1.099050 7.412554 5.067674 2.158443 3.483845 4.690843 4.570844 3.575197 1.994218 4.885377 4.797294 3.965875 2.645040 6.722645 6.783571 3.689224 4.733132 0.000000 2.616958 3.245943 3.277581 4.514823 3.866104 5.072539 4.622123 6.511549 5.736476 2.130935 1.104051 7.377738 6.772502 2.175958 2.722065 5.352595 4.619660 4.776003 3.437588 5.280907 4.575013 5.273897 4.136464 6.616114 7.120582 5.479002 6.388483 1.802183 0.000000 6.118581 9.198811 5.260593 4.272611 5.702059 2.837506 6.939165 2.198726 7.644042 6.083653 7.352181 1.106467 8.984540 8.585088 9.223348 4.474495 4.811116 4.959076 6.137284 2.612894 3.179376 6.817738 7.738679 3.108092 2.548099 7.967873 7.092317 7.431520 7.566933 0.000000 6.485929 9.889339 6.030663 4.760974 6.740561 3.534086 7.830589 2.203047 8.706998 6.738272 8.170119 1.105401 9.919372 9.230802 9.657474 4.928520 4.936708 6.109667 7.342431 3.816436 3.825389 7.499279 8.567082 2.528512 2.528670 9.179623 8.205618 8.439767 8.395121 1.787300 0.000000 5.401511 9.039782 5.265126 4.266571 6.110907 2.832365 7.407723 2.196629 8.384706 5.719948 7.052070 1.106043 9.720853 8.233017 8.593933 4.806916 4.452927 5.648550 6.515367 3.156834 2.622816 7.287282 8.013182 2.545001 3.107178 8.686465 8.036176 7.375052 7.091234 1.785961 1.787069 0.000000 7.135926 5.228300 5.257568 5.756469 4.271151 6.946041 2.833782 7.747122 2.198008 6.121884 6.193406 9.042617 1.106265 6.081465 7.359832 5.042150 6.281709 4.457306 4.816040 6.763716 7.705774 2.620690 3.156434 8.129973 7.232948 3.106321 2.548555 5.672482 7.272595 8.933952 9.704897 9.676710 0.000000 8.022632 5.760537 6.036920 6.769285 4.760996 7.774372 3.532073 8.729933 2.203241 6.860035 6.638970 9.875075 1.105448 6.665205 8.081408 6.169434 7.455175 4.900224 4.940710 7.376153 8.466906 3.822910 3.812136 9.263462 8.272341 2.525161 2.529937 5.867709 7.628732 9.597759 10.622211 10.467305 1.787447 0.000000 6.930173 4.148271 5.282403 6.186085 4.259229 7.405508 2.824751 8.469213 2.195198 5.828098 5.455814 9.745629 1.105560 5.177611 6.519542 5.752939 6.681691 4.778891 4.456252 7.217739 7.962466 3.164418 2.599426 8.833557 8.159826 2.542146 3.106913 4.825025 6.477467 9.639993 10.538166 10.218161 1.785139 1.788442 0.000000 4.041203 2.604598 5.164309 6.061569 5.865410 7.234819 5.677787 8.330349 6.920623 4.098251 3.529878 9.572058 7.233252 2.165644 1.100741 6.597427 5.617969 6.918771 5.951585 7.795243 6.981441 5.868287 4.748229 8.031493 8.736189 7.024986 7.825125 4.309265 3.788047 10.041129 10.381868 9.429576 7.417342 8.228610 6.559070 0.000000 2.425755 3.215317 4.120724 4.867380 5.159340 5.821773 5.426190 6.894044 6.836764 2.863340 2.743693 8.021888 7.494449 2.150572 1.106356 5.622297 4.354457 6.111259 5.277992 6.470347 5.408954 5.603038 4.746370 6.564769 7.453585 6.956195 7.569788 3.793793 2.787555 8.542357 8.838896 7.773361 7.665119 8.525701 7.050823 1.822197 0.000000 3.772897 3.096571 5.125201 6.178986 5.842024 7.059915 6.045139 8.301032 7.237588 3.839441 2.947018 9.339855 7.832793 2.156328 1.107819 6.922601 5.872791 6.882528 5.648553 7.523170 6.585679 6.477486 5.196432 8.103831 8.874936 7.112682 8.098269 3.768298 2.676883 9.736083 10.241979 9.033911 8.206875 8.763989 7.225775 1.799228 1.776384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5731747 0.3278137 0.2213349</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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9316 NPrTT= 46137 LenC2= 8393 LenP2D= 26810.</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= 196 RedAO= T EigKep= 2.12D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 191 191 191 MxSgAt= 38 MxSgA2= 38.</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">-674.929224836704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.904038945556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025185891148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.221266041057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317227095500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.245540297813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024274256756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.372655165351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127114867539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.379403226876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006748061524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381245355135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001842128259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381374680823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129325688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381380241849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005561026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381366995722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013246127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367241002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367138765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367296099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367304417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367304626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367304735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.381367304721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-675.381367305</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.725204424667e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.661002774841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.269223042594e+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=190329285.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136226 IEndB=      136226 NGot=   939524096 MDV=   753017400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017400 LenY=   752978543</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=  19306 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">-7.45553461e-01 -4.48570762e-01 -4.07763481e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389843 0.066732306 0.024180694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034212442 -0.069469143 0.015989807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257817 -0.007230295 -0.000677154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008266059 0.004838015 0.000487053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665908 0.005185185 -0.001688133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000939846 0.002917290 0.001900218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004257858 -0.000486467 -0.001753086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479677 0.000628608 0.001676508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000241225 -0.000835256 -0.000900126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010236070 -0.050282357 -0.016581479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000518594 -0.005841804 -0.025103747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005678697 0.002032704 0.001172767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003342773 -0.005023433 0.000199735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024771526 0.054988291 -0.016899690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907258 0.016320322 0.016321036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382896 -0.000358032 -0.002961582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294473 -0.006862175 -0.006656203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003296187 0.002736038 0.001872158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004224993 -0.002295700 0.005223096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000835794 -0.003013648 0.000407759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831723 0.000264901 0.002356688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716748 -0.000100754 0.000383550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279218 -0.002098424 -0.002453297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974562 0.000145747 -0.000469392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348372 -0.001473865 0.000248752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517345 0.000737013 -0.000752783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001700695 0.000109499 0.000140385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003408209 0.003984127 0.006757227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001785568 0.001129024 0.006821078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000613719 -0.005922280 -0.003631886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005819529 0.001298852 0.002851854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001995392 0.004818329 -0.003487247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003188865 0.001086716 0.006048227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160042 -0.006900885 -0.001061553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004579532 0.002466828 -0.000742003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002547302 -0.003835255 0.000582982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764028 -0.001783329 -0.003728212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001869055 0.001393303 -0.006074001</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069469143</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013357728</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394057694770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394077985323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020290553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394077168365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000816957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394078200187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001031822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394078214812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394078224429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394078225297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394078225354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394078225367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-675.394078225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.719096055689e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.632374462163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.255283249215e+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=190329285.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136226 IEndB=      136226 NGot=   939524096 MDV=   753017400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017400 LenY=   752978543</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.760080 -18.730136 -14.035640 -10.002381 -9.997898 -9.941395 -9.929734 -9.916610 -9.896161 -9.895071 -9.894040 -9.892422 -9.892095 -9.883298 -9.881136 -0.955646 -0.943699 -0.854879 -0.727660 -0.718102 -0.707815 -0.667170 -0.660760 -0.640040 -0.585154 -0.580992 -0.525873 -0.522534 -0.495806 -0.476169 -0.457925 -0.438744 -0.418295 -0.417610 -0.412869 -0.400532 -0.395071 -0.382388 -0.379048 -0.365673 -0.362107 -0.353423 -0.347477 -0.344707 -0.340328 -0.329755 -0.323850 -0.313654 -0.310301 -0.306641 -0.301533 -0.297568 -0.294113 -0.289737 -0.283279 -0.281110 -0.208260 -0.204522 -0.199640 -0.070875 -0.019636 0.067639 0.077415 0.080843 0.083020 0.091203 0.095352 0.104119 0.113541 0.123075 0.127715 0.133270 0.136866 0.140927 0.147814 0.151830 0.154565 0.155450 0.161642 0.167396 0.172758 0.175383 0.177155 0.180715 0.181472 0.189665 0.193253 0.199759 0.201075 0.207780 0.216128 0.220546 0.227011 0.233813 0.237253 0.246771 0.258549 0.262476 0.266494 0.272861 0.275033 0.283833 0.289446 0.297948 0.307410 0.313835 0.319961 0.330007 0.334824 0.344157 0.357998 0.363424 0.368379 0.375004 0.377940 0.388243 0.410154 0.415686 0.420334 0.428688 0.450564 0.458516 0.470852 0.480394 0.482696 0.489508 0.494657 0.509757 0.516316 0.534301 0.559022 0.587267 0.594303 0.618289 0.658439 0.691662 0.721851 0.746105 0.762874 0.807501 0.817699 0.839353 0.847926 0.861892 0.869647 0.883500 0.915534 0.942329 0.945349 0.962559 0.970655 0.981171 0.998113 1.001272 1.004827 1.034820 1.048228 1.071852 1.073614 1.084428 1.088782 1.095986 1.110624 1.124815 1.137308 1.148706 1.154219 1.176608 1.187786 1.197522 1.215603 1.219981 1.231324 1.292684 1.308469 1.359161 1.380057 1.486706 1.537503 1.647041 1.735599 22.365716 22.476869 22.507076 22.516410 22.578773 22.598786 22.617171 22.631176 22.643411 22.649106 22.669352 22.685240 31.507646 41.521977 41.577141</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.117159 29.117636 22.046380 15.957977 15.957951 15.958242 15.958005 15.954084 15.959053 15.959070 15.957761 15.954489 15.957179 15.957712 15.957683 2.606541 2.438785 2.075525 1.363889 1.473411 1.490832 1.422084 1.512646 1.466872 1.513417 1.455432 1.228336 1.313368 1.557591 1.485215 1.222077 1.258277 1.068473 1.037513 1.200603 1.177026 1.297114 1.271352 1.052942 1.261463 1.099696 1.394521 1.571912 1.396528 1.338044 1.448019 1.455830 1.262652 1.555116 1.254252 1.388039 1.438830 1.207873 1.296619 1.052821 1.079152 2.280414 2.122973 2.290349 2.068248 2.181420 1.111329 1.258195 1.140566 1.201253 1.219220 1.326981 1.015704 1.148228 1.119821 1.188266 1.223785 1.157531 1.236073 1.216445 1.190519 0.985306 1.151013 1.136760 1.330005 1.223981 1.007907 1.096056 0.987409 1.254171 1.249426 1.163525 1.283888 1.318956 1.344090 1.396194 1.248812 1.339396 1.475664 1.357165 1.495534 1.733106 1.452423 1.433690 1.201867 1.260530 1.232073 1.717177 1.610940 1.842746 1.269665 1.515987 1.420368 1.595251 1.624622 1.798658 1.669384 1.710572 1.801039 1.810901 2.168572 2.505399 2.283901 2.226916 2.521271 2.020306 2.030503 2.209603 2.713265 2.497945 3.038564 2.530799 1.780084 2.142442 1.906860 2.132666 1.792987 1.988555 2.036788 2.230898 2.383255 2.376584 2.518578 2.697825 2.543119 2.630340 2.545855 2.666090 2.976342 2.959594 2.910124 2.864900 3.019133 2.994407 2.934362 2.928193 2.997274 2.862649 2.951368 2.842008 2.548345 2.611050 2.767036 2.621439 2.587188 2.591098 2.662760 2.682409 2.660946 2.625316 2.626100 2.665715 2.744076 2.698356 2.550350 2.788838 2.706119 2.711380 2.836025 2.667756 2.768869 3.151127 3.570745 3.103871 5.048847 5.142435 57.411276 57.411628 57.414360 57.405709 57.400826 57.405688 57.379926 57.397257 57.389117 57.383114 57.374683 57.380355 80.072499 105.846317 105.842864</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.719096055689D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2569.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T12:11:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.254340 -0.184595 -0.115887 -0.388810 -0.408280 -0.338973 -0.351523 -0.342515 -0.344316 0.193804 -0.600654 -0.708265 -0.708135 0.241293 -0.788747 0.205660 0.251241 0.210316 0.209159 0.187531 0.222191 0.197675 0.258341 0.205077 0.192801 0.197090 0.190463 0.238283 0.243625 0.212657 0.220795 0.218850 0.212355 0.217160 0.229565 0.245625 0.292366 0.241117</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.94140 -9.92973 -9.91661 -9.89616 -9.89507 -9.89404 -9.89242 -9.89210 -9.88330 -9.88114 -0.95565 -0.94370 -0.85488 -0.72766 -0.71810 -0.70781 -0.66717 -0.66076 -0.64004 -0.58515 -0.58099 -0.52587 -0.52253 -0.49581 -0.47617 -0.45793 -0.43874 -0.41829 -0.41761 -0.41287 -0.40053 -0.39507 -0.38239 -0.37905 -0.36567 -0.36211 -0.35342 -0.34748 -0.34471 -0.34033 -0.32975 -0.32385 -0.31365 -0.31030 -0.30664 -0.30153 -0.29757 -0.29411 -0.28974 -0.28328 -0.28111 -0.20826 -0.20452 -0.19964</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07087 -0.01964 0.06764 0.07742 0.08084 0.08302 0.09120 0.09535 0.10412 0.11354 0.12307 0.12772 0.13327 0.13687 0.14093 0.14781 0.15183 0.15457 0.15545 0.16164 0.16740 0.17276 0.17538 0.17716 0.18072 0.18147 0.18966 0.19325 0.19976 0.20108 0.20778 0.21613 0.22055 0.22701 0.23381 0.23725 0.24677 0.25855 0.26248 0.26649 0.27286 0.27503 0.28383 0.28945 0.29795 0.30741 0.31384 0.31996 0.33001 0.33482 0.34416 0.35800 0.36342 0.36838 0.37500 0.37794 0.38824 0.41015 0.41569 0.42033 0.42869 0.45056 0.45852 0.47085 0.48039 0.48270 0.48951 0.49466 0.50976 0.51632 0.53430 0.55902 0.58727 0.59430 0.61829 0.65844 0.69166 0.72185 0.74610 0.76287 0.80750 0.81770 0.83935 0.84793 0.86189 0.86965 0.88350 0.91553 0.94233 0.94535 0.96256 0.97065 0.98117 0.99811 1.00127 1.00483 1.03482 1.04823 1.07185 1.07361 1.08443 1.08878 1.09599 1.11062 1.12481 1.13731 1.14871 1.15422 1.17661 1.18779 1.19752 1.21560 1.21998 1.23132 1.29268 1.30847 1.35916 1.38006 1.48671 1.53750 1.64704 1.73560 22.36572 22.47687 22.50708 22.51641 22.57877 22.59879 22.61717 22.63118 22.64341 22.64911 22.66935 22.68524 31.50765 41.52198 41.57714</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.292578 -0.220111 -0.091667 -0.393301 -0.418381 -0.334502 -0.346686 -0.340569 -0.334662 0.193952 -0.574947 -0.696053 -0.694632 0.242168 -0.762920 0.205565 0.251671 0.215642 0.214693 0.181404 0.229325 0.190214 0.258054 0.204787 0.189767 0.193678 0.188287 0.240494 0.239133 0.208864 0.217686 0.216693 0.209972 0.214324 0.225976 0.245986 0.290459 0.232216</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.97096288e-01 -6.16282820e-01 -5.76116239e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0260 -1.5664 -1.4643</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9500</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6841 -5.2284 0.6222</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7351 -1.8686 3.6037 7.6841 -5.2284 0.6222</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.7681 64.0454 40.2286 4.0560 62.5714 5.2866 4.5824 30.5198 12.2842 -1.2423</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-675.3940782</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.213E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.814E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2900319,-1.3892656,2.6792975,5.7129064,-3.8872162,0.4625674</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7970963 -0.6162828 -0.5761162</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3235789"
                        y3="2.11221741"
                        z3="-0.17838622">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016015 -0.000049841 0.000009929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017089 0.000033880 -0.000018869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026391 0.000106144 -0.000021307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027945 -0.000009038 0.000002624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008258 0.000044464 -0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011892 -0.000009224 -0.000021129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015386 0.000013976 0.000080613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001623 0.000006090 0.000012989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014216 -0.000021438 -0.000018810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000065300 -0.000124276 -0.000019405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000077848 0.000006691 0.000103800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013348 0.000008355 -0.000012625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013067 -0.000008280 0.000020215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000025308 0.000012110 -0.000075791</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000772 0.000005416 -0.000003973</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001249 -0.000000217 -0.000007442</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009314 0.000009407 0.000005344</array>
                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008317 -0.000003564 0.000003458</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243714</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H23NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.32358"
                        y3="2.11222"
                        z3="-0.17839"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.55796"
                        y3="-0.40546"
                        z3="0.18554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34403"
                        y3="-0.11191"
                        z3="-0.31637"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.58387"
                        y3="0.22128"
                        z3="0.43362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.17753"
                        y3="-1.52685"
                        z3="-0.7334"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.75834"
                        y3="0.61523"
                        z3="-0.49042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63484"
                        y3="-2.38116"
                        z3="0.2671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.04605"
                        y3="0.92411"
                        z3="0.30674"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.68326"
                        y3="-3.86971"
                        z3="-0.14706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.55166"
                        y3="0.91476"
                        z3="-0.55845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.88051"
                        y3="0.59166"
                        z3="-1.27842"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.22597"
                        y3="1.32294"
                        z3="-0.60548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.50221"
                        y3="-4.72756"
                        z3="0.84149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04897"
                        y3="0.6537"
                        z3="-0.27124"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5082"
                        y3="2.03906"
                        z3="0.1354"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.85659"
                        y3="-0.65836"
                        z3="1.04832"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.35318"
                        y3="1.06211"
                        z3="1.11014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.19344"
                        y3="-1.95291"
                        z3="-0.84257"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.28472"
                        y3="-1.57714"
                        z3="-1.73638"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9594"
                        y3="-0.20195"
                        z3="-1.2138"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4603"
                        y3="1.5042"
                        z3="-1.07818"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.17914"
                        y3="-2.2906"
                        z3="1.27418"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.66446"
                        y3="-1.98184"
                        z3="0.34466"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.84068"
                        y3="1.74219"
                        z3="1.0263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.32849"
                        y3="0.03796"
                        z3="0.91209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.12584"
                        y3="-3.95496"
                        z3="-1.16104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.34896"
                        y3="-4.27109"
                        z3="-0.22138"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89144"
                        y3="-0.39613"
                        z3="-1.76015"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.01071"
                        y3="1.38017"
                        z3="-2.04015"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.47114"
                        y3="0.5108"
                        z3="-1.31582"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.13534"
                        y3="1.54339"
                        z3="-0.01697"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97964"
                        y3="2.22375"
                        z3="-1.1981"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.06584"
                        y3="-4.68681"
                        z3="1.85724"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.53249"
                        y3="-5.78726"
                        z3="0.52826"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.54339"
                        y3="-4.36205"
                        z3="0.90955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.18703"
                        y3="1.98709"
                        z3="1.00034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.62399"
                        y3="2.66652"
                        z3="0.35561"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.03633"
                        y3="2.51941"
                        z3="-0.71172"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C12H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/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-9940.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=000243714-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243714</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000275 0.000068 0.075217 0.027879</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.704753e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1029.7875227525</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.323579"
                                 y3="2.112217"
                                 z3="-0.178386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.557956"
                                 y3="-0.405461"
                                 z3="0.185538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.344034"
                                 y3="-0.111909"
                                 z3="-0.316372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.583873"
                                 y3="0.221275"
                                 z3="0.433624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.17753"
                                 y3="-1.526851"
                                 z3="-0.733404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.758342"
                                 y3="0.615228"
                                 z3="-0.490423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.634842"
                                 y3="-2.381157"
                                 z3="0.267103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.046054"
                                 y3="0.924107"
                                 z3="0.30674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.683258"
                                 y3="-3.869708"
                                 z3="-0.147059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.551657"
                                 y3="0.91476"
                                 z3="-0.558448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.880505"
                                 y3="0.591663"
                                 z3="-1.278423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.225966"
                                 y3="1.32294"
                                 z3="-0.605484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.502214"
                                 y3="-4.727556"
                                 z3="0.841493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.048967"
                                 y3="0.653703"
                                 z3="-0.271236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.508201"
                                 y3="2.039062"
                                 z3="0.135401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.856585"
                                 y3="-0.658364"
                                 z3="1.048324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.353179"
                                 y3="1.062112"
                                 z3="1.110143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.193444"
                                 y3="-1.952905"
                                 z3="-0.84257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.284723"
                                 y3="-1.577141"
                                 z3="-1.736375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.959403"
                                 y3="-0.201947"
                                 z3="-1.213799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.460305"
                                 y3="1.504199"
                                 z3="-1.07818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.17914"
                                 y3="-2.290597"
                                 z3="1.274182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.664459"
                                 y3="-1.981839"
                                 z3="0.344661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.840684"
                                 y3="1.74219"
                                 z3="1.026296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.328489"
                                 y3="0.037959"
                                 z3="0.912088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.125838"
                                 y3="-3.954961"
                                 z3="-1.161043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.348957"
                                 y3="-4.271089"
                                 z3="-0.221376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.891442"
                                 y3="-0.396128"
                                 z3="-1.760151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.01071"
                                 y3="1.380172"
                                 z3="-2.04015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.471136"
                                 y3="0.510795"
                                 z3="-1.315824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.135341"
                                 y3="1.543388"
                                 z3="-0.016967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.979635"
                                 y3="2.223753"
                                 z3="-1.198095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.065844"
                                 y3="-4.686805"
                                 z3="1.857241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.53249"
                                 y3="-5.787264"
                                 z3="0.528257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.543386"
                                 y3="-4.362051"
                                 z3="0.909546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.187032"
                                 y3="1.987089"
                                 z3="1.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.623989"
                                 y3="2.666516"
                                 z3="0.355611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.036327"
                                 y3="2.519405"
                                 z3="-0.711721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.114892 0.000000 2.326260 3.945074 0.000000 2.754740 5.185822 1.486844 0.000000 3.715100 4.006972 1.484486 2.528972 0.000000 3.440433 6.433844 2.527431 1.545458 3.362757 0.000000 4.526119 3.529111 2.539316 3.423898 1.546222 4.589757 0.000000 4.554190 7.720324 3.894425 2.563671 4.696230 1.545664 5.730369 0.000000 5.992810 4.513925 3.899365 4.713090 2.563930 5.663670 1.545852 6.749295 0.000000 1.276859 3.366650 1.383804 2.454713 2.554171 3.324220 3.398753 4.678417 4.803925 0.000000 2.438480 2.439525 2.523713 3.882036 3.003441 4.705359 3.574631 6.143888 4.755756 1.545507 0.000000 5.621639 8.987234 5.096630 3.944395 5.798653 2.569682 6.987905 1.543831 7.879891 5.792215 7.175621 0.000000 7.015114 4.830824 5.104261 5.846471 3.942886 6.962160 2.566680 7.937917 1.543965 5.890596 5.738575 9.163550 0.000000 3.092511 1.260770 3.478600 4.706063 3.921568 5.811571 3.915122 7.123658 5.106197 2.527291 1.543884 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7.825125 4.309265 3.788047 10.041129 10.381867 9.429576 7.417342 8.228610 6.559070 0.000000 2.425755 3.215317 4.120724 4.867380 5.159340 5.821773 5.426190 6.894045 6.836764 2.863339 2.743693 8.021888 7.494449 2.150572 1.106355 5.622297 4.354457 6.111259 5.277992 6.470347 5.408954 5.603037 4.746369 6.564769 7.453585 6.956195 7.569788 3.793793 2.787555 8.542358 8.838897 7.773361 7.665118 8.525701 7.050822 1.822196 0.000000 3.772896 3.096571 5.125200 6.178986 5.842024 7.059914 6.045139 8.301031 7.237588 3.839440 2.947017 9.339855 7.832793 2.156328 1.107819 6.922600 5.872790 6.882527 5.648552 7.523169 6.585679 6.477486 5.196431 8.103830 8.874935 7.112682 8.098269 3.768298 2.676882 9.736083 10.241978 9.033911 8.206875 8.763989 7.225774 1.799228 1.776383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H23NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.534237"
                                 y3="-2.341668"
                                 z3="-0.221023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.367091"
                                 y3="-1.034754"
                                 z3="-0.283906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.428233"
                                 y3="-0.046588"
                                 z3="0.143471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.673008"
                                 y3="0.129659"
                                 z3="-0.650368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.181133"
                                 y3="1.1833"
                                 z3="0.708935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.952115"
                                 y3="0.066771"
                                 z3="0.214716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.276048"
                                 y3="1.806524"
                                 z3="-0.187476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.231747"
                                 y3="0.286393"
                                 z3="-0.623966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.798854"
                                 y3="3.145339"
                                 z3="0.381652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.062333"
                                 y3="-1.33271"
                                 z3="0.285414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.388931"
                                 y3="-1.545446"
                                 z3="1.049269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.517072"
                                 y3="0.221893"
                                 z3="0.22879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.90061"
                                 y3="3.768526"
                                 z3="-0.50243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.51422"
                                 y3="-1.899833"
                                 z3="0.053421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.503551"
                                 y3="-3.313275"
                                 z3="-0.492048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.609005"
                                 y3="1.104333"
                                 z3="-1.171815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.705303"
                                 y3="-0.670951"
                                 z3="-1.409238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.638631"
                                 y3="1.913446"
                                 z3="0.851742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.587906"
                                 y3="0.979083"
                                 z3="1.716401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.901912"
                                 y3="0.830768"
                                 z3="1.017998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.994158"
                                 y3="-0.922578"
                                 z3="0.708653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.862214"
                                 y3="1.971201"
                                 z3="-1.203201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.116197"
                                 y3="1.093799"
                                 z3="-0.295894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.278366"
                                 y3="-0.480268"
                                 z3="-1.4235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.175155"
                                 y3="1.269538"
                                 z3="-1.135529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.19825"
                                 y3="2.979439"
                                 z3="1.403546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.957093"
                                 y3="3.861181"
                                 z3="0.487037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.706553"
                                 y3="-0.6697"
                                 z3="1.632447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.214434"
                                 y3="-2.400917"
                                 z3="1.725026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.509497"
                                 y3="0.997247"
                                 z3="1.018118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.420358"
                                 y3="0.377263"
                                 z3="-0.389148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.611975"
                                 y3="-0.761641"
                                 z3="0.725766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.521969"
                                 y3="3.974206"
                                 z3="-1.521326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.26802"
                                 y3="4.721284"
                                 z3="-0.079019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.762476"
                                 y3="3.082689"
                                 z3="-0.597713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.199268"
                                 y3="-3.409911"
                                 z3="-1.339556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.471721"
                                 y3="-3.582965"
                                 z3="-0.786354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.80262"
                                 y3="-4.021898"
                                 z3="0.305243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5731747 0.3278137 0.2213349</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= 9316 NPrTT= 46137 LenC2= 8393 LenP2D= 26810.</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= 196 RedAO= T EigKep= 2.12D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 191 191 191 MxSgAt= 38 MxSgA2= 38.</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">-674.943788100409</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.844199281490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099588818920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.213642042897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369442761407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.235840077810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022198034914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.376317043632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140476965822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.390973302054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014656258422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393843763517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002870461463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394043470236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199706720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.394057121429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013651193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393950975977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106145452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393950866823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393951172897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393951267941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393951291273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393951292697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393951292793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.393951292797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-675.393951293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.719101849439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.632375251309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.255283592320e+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=190329617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136558 IEndB=      136558 NGot=   939524096 MDV=   753017068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017068 LenY=   752978211</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=  19306 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523516 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=190204091.</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= 19306 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.96D+02 6.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 6.50D+01 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 7.98D-02 3.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.61D-05 3.52D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 9.45D-10 2.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 2.40D-14 1.25D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 117 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 145.55 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">166.383 -0.902 157.890 -0.531 0.888 112.381</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.365 15.292 269.900 1.471 4.240 190.280</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">PT2225.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T12:21:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.76006 -18.73014 -14.03561 -10.00237 -9.99788 -9.94139 -9.92973 -9.91660 -9.89616 -9.89507 -9.89404 -9.89241 -9.89209 -9.88330 -9.88114 -0.95564 -0.94370 -0.85487 -0.72766 -0.71810 -0.70781 -0.66717 -0.66076 -0.64004 -0.58515 -0.58099 -0.52587 -0.52253 -0.49580 -0.47616 -0.45792 -0.43874 -0.41829 -0.41760 -0.41286 -0.40053 -0.39506 -0.38238 -0.37905 -0.36567 -0.36210 -0.35342 -0.34747 -0.34470 -0.34033 -0.32975 -0.32385 -0.31365 -0.31030 -0.30664 -0.30153 -0.29757 -0.29411 -0.28974 -0.28328 -0.28111 -0.20826 -0.20452 -0.19964</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07088 -0.01963 0.06765 0.07743 0.08085 0.08302 0.09120 0.09535 0.10413 0.11354 0.12310 0.12774 0.13327 0.13689 0.14095 0.14782 0.15184 0.15457 0.15545 0.16164 0.16739 0.17276 0.17538 0.17716 0.18071 0.18148 0.18966 0.19324 0.19974 0.20108 0.20778 0.21614 0.22055 0.22701 0.23382 0.23724 0.24678 0.25855 0.26249 0.26649 0.27286 0.27504 0.28386 0.28946 0.29795 0.30742 0.31385 0.31998 0.33001 0.33483 0.34418 0.35801 0.36345 0.36839 0.37495 0.37795 0.38827 0.41017 0.41568 0.42035 0.42870 0.45063 0.45855 0.47088 0.48039 0.48269 0.48952 0.49472 0.50980 0.51629 0.53433 0.55906 0.58732 0.59431 0.61833 0.65844 0.69168 0.72190 0.74615 0.76286 0.80751 0.81769 0.83935 0.84793 0.86189 0.86965 0.88351 0.91554 0.94233 0.94535 0.96258 0.97067 0.98117 0.99812 1.00129 1.00484 1.03483 1.04823 1.07186 1.07362 1.08443 1.08878 1.09600 1.11064 1.12482 1.13731 1.14871 1.15425 1.17662 1.18780 1.19752 1.21562 1.21998 1.23133 1.29269 1.30847 1.35916 1.38009 1.48671 1.53750 1.64705 1.73562 22.36573 22.47688 22.50709 22.51642 22.57878 22.59879 22.61718 22.63119 22.64342 22.64911 22.66936 22.68525 31.50767 41.52199 41.57714</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.292623 -0.220172 -0.091740 -0.393227 -0.418317 -0.334633 -0.346662 -0.340397 -0.334542 0.194022 -0.574648 -0.696147 -0.694719 0.242203 -0.762874 0.205550 0.251613 0.215651 0.214648 0.181404 0.229356 0.190203 0.258008 0.204749 0.189735 0.193644 0.188254 0.240387 0.239030 0.208876 0.217694 0.216706 0.209989 0.214337 0.225997 0.245980 0.290447 0.232214</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.292623 -0.220172 -0.091740 0.063936 0.011982 0.076128 0.101549 0.054087 0.047356 0.194022 -0.095231 -0.052870 -0.044396 0.242203 0.005768</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">-5.71509864e-01 7.90288555e-01 6.29455747e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66382854e+02 -9.02310882e-01 1.57889680e+02 -5.30881116e-01 8.87744141e-01 1.12381409e+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">-14.8690 -10.3248 -4.2968 0.0003 0.0005 0.0007 22.1504 33.8806 37.3657</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">21.9878 33.8136 37.2681 46.5206 58.4484 66.3630 73.8358 84.4129 106.6414 125.9641 146.7902 172.8667 179.4492 225.5458 230.0709 237.7806 252.8362 298.4095 333.4966 376.5044 395.2142 419.2707 440.5894 476.3719 493.8877 561.1972 595.2948 677.8900 734.7010 741.3755 768.5775 787.0542 793.1324 808.3443 895.7920 899.1530 901.7740 918.1788 925.9508 964.7038 1007.9207 1012.7186 1027.7697 1033.5899 1069.8296 1072.8577 1096.9630 1110.4926 1114.2551 1114.8763 1172.5786 1195.3978 1207.4801 1232.8496 1238.0890 1250.6379 1265.5409 1269.9240 1280.0754 1287.6087 1298.6568 1304.2169 1337.4421 1343.9888 1361.7627 1365.5512 1373.0356 1389.6647 1392.3414 1409.4465 1438.9872 1445.2934 1449.3626 1455.3554 1466.6836 1471.2817 1475.8464 1476.5673 1477.9058 1480.5063 1487.1862 1488.7123 1498.7277 1576.1948 1629.6108 2958.9576 2964.4727 2972.5559 2973.9780 2974.0976 2974.9421 2976.5790 2993.1454 2997.4925 3004.1715 3010.8459 3032.3489 3035.1347 3041.9812 3056.2424 3057.0458 3069.8189 3072.0471 3073.9269 3077.3090 3079.2105 3121.5204 3124.2567</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.6076 3.7980 3.3557 4.4882 2.2569 1.6537 3.8396 3.1046 2.3201 2.4266 3.2850 1.0960 3.6852 2.1695 1.2398 1.2108 3.2159 3.1331 3.6596 2.8853 2.7454 2.1270 2.9446 3.5512 3.6120 3.6996 3.9717 4.3942 1.0798 1.0718 3.7215 1.2344 1.2239 3.3191 1.7771 1.7930 1.7181 1.4740 1.2570 2.1004 2.6424 2.8408 2.2056 2.3142 2.5278 2.5032 1.7568 2.1141 2.3808 1.4798 2.0318 2.4137 2.1767 1.5266 1.5166 1.5003 1.2782 1.2638 1.2670 1.0805 1.0964 1.2760 1.3766 1.4673 1.4418 1.3691 1.2726 1.2140 1.2166 2.4198 1.0808 1.0991 1.1025 1.0838 1.0729 1.0651 1.0682 1.0418 1.0427 1.0747 1.0782 1.0852 1.1109 5.6822 7.3980 1.0590 1.0589 1.0571 1.0388 1.0403 1.0583 1.0393 1.0637 1.0642 1.0964 1.0961 1.0929 1.0677 1.0988 1.0962 1.1040 1.1005 1.1000 1.0996 1.1003 1.1027 1.1007 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0010 0.0026 0.0027 0.0057 0.0045 0.0043 0.0123 0.0130 0.0155 0.0227 0.0417 0.0193 0.0699 0.0650 0.0387 0.0403 0.1211 0.1644 0.2398 0.2410 0.2526 0.2203 0.3368 0.4748 0.5191 0.6865 0.8293 1.1897 0.3434 0.3471 1.2952 0.4505 0.4536 1.2778 0.8402 0.8541 0.8232 0.7322 0.6350 1.1517 1.5816 1.7166 1.3727 1.4566 1.7046 1.6976 1.2456 1.5361 1.7416 1.0837 1.6460 2.0322 1.8699 1.3671 1.3697 1.3825 1.2061 1.2009 1.2232 1.0554 1.0894 1.2788 1.4508 1.5615 1.5753 1.5042 1.4135 1.3813 1.3896 2.8323 1.3186 1.3526 1.3645 1.3525 1.3598 1.3584 1.3709 1.3382 1.3419 1.3879 1.4050 1.4170 1.4701 8.3174 11.5752 5.4631 5.4828 5.5034 5.4131 5.4217 5.5183 5.4254 5.6147 5.6338 5.8302 5.8542 5.9210 5.7948 5.9907 6.0329 6.0787 6.1104 6.1165 6.1217 6.1389 6.1600 6.3189 6.3314</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.2377 1.7230 0.6865 2.0795 1.8704 0.4673 2.4561 8.2001 0.1237 0.1201 1.2817 0.8062 4.2342 0.1903 0.0766 0.3749 0.6182 7.6264 1.5777 5.9362 0.6432 3.1389 12.0197 5.1926 8.6276 6.6234 12.9608 1.0476 10.8841 10.1349 0.6090 0.4913 0.5855 4.1120 12.1345 0.8190 12.0588 2.3061 2.6193 8.7533 0.8210 5.2395 1.5239 1.4167 0.0337 0.4793 19.5260 28.3224 12.8567 20.8117 54.8233 39.7691 191.1575 48.6289 4.8172 15.0961 1.0388 1.3215 16.8783 2.0130 0.0449 23.0649 2.2370 0.9094 16.2544 26.7856 91.8552 10.0040 11.3983 65.9724 16.3244 44.4454 12.7235 23.2483 1.0407 0.7970 6.7022 12.4283 12.2526 1.7824 15.0917 7.8395 20.1780 303.5754 122.4606 32.6543 18.9423 25.4473 33.7545 25.4321 7.9685 34.3488 60.1462 28.2446 21.2043 8.9697 0.2995 7.8773 16.2520 6.1156 28.0931 44.4717 73.9440 48.2862 45.6127 52.4694 15.9766 5.5326</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 7 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</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="38">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">213.17288</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">3148.67584 5505.38721 8153.89508</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99985 0.01721 -6.2E-4 -0.01721 0.99985 -0.00167 5.9E-4 0.00168 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02751 0.01573 0.01062</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.57317 0.32781 0.22133</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">872707.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">31.64 48.65 53.62 66.93 84.09 95.48 106.23 121.45 153.43 181.23 211.20 248.72 258.19 324.51 331.02 342.11 363.77 429.34 479.83 541.71 568.62 603.24 633.91 685.39 710.59 807.44 856.50 975.33 1057.07 1066.67 1105.81 1132.39 1141.14 1163.03 1288.84 1293.68 1297.45 1321.05 1332.24 1387.99 1450.17 1457.07 1478.73 1487.10 1539.24 1543.60 1578.28 1597.75 1603.16 1604.06 1687.08 1719.91 1737.29 1773.79 1781.33 1799.39 1820.83 1827.14 1841.74 1852.58 1868.48 1876.47 1924.28 1933.70 1959.27 1964.72 1975.49 1999.42 2003.27 2027.88 2070.38 2079.45 2085.31 2093.93 2110.23 2116.84 2123.41 2124.45 2126.37 2130.12 2139.73 2141.92 2156.33 2267.79 2344.64 4257.27 4265.21 4276.84 4278.89 4279.06 4280.27 4282.63 4306.46 4312.72 4322.33 4331.93 4362.87 4366.88 4376.73 4397.25 4398.40 4416.78 4419.99 4422.69 4427.56 4430.29 4491.17 4495.10</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.332397</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.351523</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.352468</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.282058</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-675.061555</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-675.042428</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-675.041484</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-675.111893</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">220.584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">67.521</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">148.189</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.974</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.313</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">218.807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">61.560</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">72.902</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.446</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.592</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.399</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.509</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.258</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.048</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.786</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.329</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.007</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.404</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.334</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.914</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.711</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.426</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.243</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.480</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.980</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.428</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.894</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.302</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.720</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.264</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.674</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.115</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.521</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.042</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.458</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">53.314416</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.437617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">19.428330</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.122336e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.087553</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.622279</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.425586e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.628987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.263806</scalar>
                     </list>
                  </module>
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                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23NO2/c1-4-6-8-13(9-7-5-2)12(15)10-11(3)14/h4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,9,6,7,4,5,11,14,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:11.3,12.3,14.1,15.1/rA:38O1O1NCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s3;s10;s8;s9;s2s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
