<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.5850" y3="0.7442" z3="0.7753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9301"
                        y3="1.0324"
                        z3="-1.3564"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.3053"
                        y3="-1.6843"
                        z3="0.5829"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4411"
                        y3="-0.2842"
                        z3="-0.2148"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2407"
                        y3="0.0114"
                        z3="-1.1419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0540"
                        y3="0.4062"
                        z3="-0.4146"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7435"
                        y3="1.4362"
                        z3="0.6745"/>
                  <atom elementType="C" id="a8" x3="0.4212" y3="1.0059" z3="1.5547"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3676"
                        y3="-1.6674"
                        z3="0.4483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7311"
                        y3="-0.2375"
                        z3="-1.0512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7538"
                        y3="-0.7630"
                        z3="0.1433"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0630"
                        y3="-0.8300"
                        z3="-1.8253"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5083"
                        y3="0.8570"
                        z3="-1.7933"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.6274"
                        y3="1.6414"
                        z3="1.2915"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4838"
                        y3="2.3884"
                        z3="0.1914"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6707"
                        y3="1.8177"
                        z3="2.2462"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1704"
                        y3="0.1369"
                        z3="2.1707"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5268"
                        y3="-1.7673"
                        z3="1.1371"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2914"
                        y3="-2.4641"
                        z3="-0.2993"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2643"
                        y3="-1.8496"
                        z3="1.0526"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8708"
                        y3="0.7528"
                        z3="-1.5003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6120"
                        y3="-0.4137"
                        z3="-0.4226"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7211"
                        y3="-0.9839"
                        z3="-1.8524"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7107"
                        y3="1.3583"
                        z3="-0.8759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/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-4648.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=000145781.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000145781</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 12 12 12 12 12 12 12 12 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="24">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 0 0 0 0 0 0 0 0 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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 8 6 24 11 5 9 10 6 12 13 7 11 8 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4348 1.4249 1.4306 0.9728 1.1603 1.5453 1.5357 1.5381 1.5366 1.0984 1.1004 1.5308 1.4724 1.522 1.0973 1.0989 1.0952 1.0943 1.0915 1.0952 1.0966 1.0963 1.0964 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 6 1 1 1 5 5 9 4 4 4 6 6 12 2 2 2 5 5 7 6 6 6 8 8 14 1 1 1 7 7 16 4 4 4 18 18 19 4 4 4 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 24 5 9 10 9 10 10 6 12 13 12 13 13 5 7 11 7 11 11 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.2887 108.2316 110.7819 110.6356 105.6266 113.2147 108.6299 107.5949 114.8165 110.6348 108.2542 110.7924 106.717 105.0501 108.4731 107.341 107.8158 109.7986 112.0724 111.1686 112.113 111.2522 108.5536 110.1275 108.5652 105.9935 111.1378 107.1834 110.441 109.264 112.0041 106.5837 113.0661 111.3336 110.394 108.0952 105.4824 108.1924 110.9193 110.9272 111.685 106.1194 108.4904 108.4978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0034</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9994</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 8 4 4 4 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 12 12 12 13 13 13 2 2 2 5 5 5 11 11 11 6 6 6 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 4 4 8 8 8 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 9 10 7 16 17 5 7 11 6 12 13 6 12 13 6 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 7 11 2 7 11 2 7 11 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">54.3238 -72.0768 171.7721 -59.5622 -178.89 65.3832 -174.5597 -55.9765 63.8722 -47.3265 -173.6283 71.766 77.6281 -48.6737 -163.2794 -162.9198 70.7784 -43.8273 59.9863 -178.0937 -57.9089 -65.0473 56.8727 177.0575 174.9083 -63.1718 57.013 -58.2226 59.4487 -179.3795 60.6652 178.3365 -60.4916 -176.4264 -58.7551 62.4167 162.5853 45.5681 -78.4967 -71.1942 171.7886 47.7238 42.6375 -74.3797 161.5556 -166.7825 69.399 -46.8566 -49.0587 -172.8771 70.8672 75.5308 -48.2877 -164.5434 56.032 174.1086 -68.0303 -179.5229 -61.4463 56.4148 -63.8872 54.1894 172.0506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4278 NPrTT= 21591 LenC2= 4162 LenP2D= 14932.</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= 136 RedAO= T EigKep= 1.98D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 143</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="66">0.00228 0.00277 0.00631 0.00677 0.00973 0.01338 0.02789 0.03242 0.04310 0.04346 0.04776 0.05008 0.05285 0.05397 0.05503 0.05608 0.05685 0.05971 0.06337 0.06424 0.07151 0.07847 0.08014 0.08345 0.08657 0.09132 0.10283 0.10803 0.11435 0.11944 0.14235 0.15029 0.15830 0.15892 0.16000 0.16001 0.16018 0.16203 0.16712 0.17131 0.18522 0.22802 0.25671 0.27565 0.28499 0.28766 0.28936 0.29870 0.32127 0.33654 0.33747 0.33822 0.34001 0.34052 0.34086 0.34123 0.34219 0.34235 0.34254 0.34440 0.35124 0.35467 0.39588 0.42323 0.52654 1.23440</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.60774450D-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">0.00154134 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">2.82792 2.77142 2.80077 1.87718 2.25578 2.94539 2.92266 2.90791 2.92874 2.08658 2.08931 2.93305 2.81745 2.91343 2.09256 2.08917 2.08272 2.09818 2.08351 2.08863 2.08571 2.08549 2.08540 2.08755 1.99318 1.90378 1.91238 1.92462 1.80450 1.98124 1.90865 1.92419 2.01429 1.92329 1.89702 1.91023 1.83295 1.87972 1.82233 1.94247 1.88662 1.92004 1.97024 1.92029 1.93416 1.93352 1.86562 1.92498 1.90852 1.89558 1.93422 1.83055 1.94303 1.92855 1.93480 1.88962 1.97822 1.92379 1.90595 1.87261 1.88947 1.89162 1.92575 1.91897 1.93468 1.88820 1.90006 1.89524 3.19284 3.14688 0.94436 -1.24856 2.97773 -1.06083 3.14094 1.10121 -3.13221 -1.06149 1.04916 -0.83920 -3.01348 1.21366 1.32086 -0.85342 -2.90947 -2.80566 1.30325 -0.75280 1.14723 -3.03690 -0.96068 -1.00615 1.09291 -3.11405 3.12888 -1.05526 1.02097 -0.99081 1.09051 -3.09698 1.04520 3.12652 -1.06098 -3.04800 -0.96668 1.12901 2.92495 0.83902 -1.31331 -1.17718 3.02007 0.86775 0.83653 -1.24940 2.88147 -2.91072 1.22982 -0.83248 -0.89959 -3.04223 1.17865 1.28168 -0.86096 -2.92327 1.01912 3.04056 -1.14761 -3.11647 -1.09503 0.99998 -1.03307 0.98837 3.08338</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">0.00006 0.00000 0.00000 0.00011 0.00035 0.00008 0.00008 -0.00006 0.00014 0.00003 0.00000 0.00001 0.00003 0.00002 0.00001 0.00004 0.00004 0.00003 -0.00006 0.00002 0.00003 0.00001 0.00001 0.00001 0.00007 0.00004 -0.00008 0.00006 0.00002 0.00008 0.00001 -0.00009 0.00006 -0.00001 -0.00003 0.00002 -0.00005 0.00001 0.00005 -0.00001 -0.00006 -0.00006 0.00006 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00007 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00009 0.00006 0.00000 -0.00009 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00006 0.00003 -0.00003 -0.00002 0.00010 0.00005 0.00006 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00005 -0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00007 0.00005 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">0.00021 0.00008 0.00008 0.00000 -0.00006 0.00012 0.00000 -0.00002 0.00010 -0.00006 -0.00004 0.00008 0.00002 0.00002 -0.00006 -0.00009 -0.00005 -0.00009 -0.00011 -0.00001 -0.00007 -0.00004 -0.00004 -0.00001 0.00010 0.00015 0.00010 0.00001 -0.00026 0.00037 -0.00013 -0.00017 0.00056 0.00011 -0.00036 -0.00013 -0.00022 -0.00001 -0.00011 -0.00003 -0.00036 0.00011 0.00037 0.00001 0.00005 0.00002 0.00009 -0.00009 -0.00010 0.00003 -0.00016 -0.00014 0.00002 0.00014 0.00005 0.00010 0.00014 0.00000 -0.00004 0.00001 -0.00005 -0.00007 0.00006 -0.00005 0.00004 0.00001 -0.00001 -0.00005 -0.00114 0.00066 -0.00062 -0.00119 -0.00086 -0.00038 -0.00038 -0.00042 0.00047 0.00052 0.00028 0.00143 0.00109 0.00125 0.00180 0.00145 0.00162 0.00175 0.00140 0.00157 -0.00023 -0.00011 -0.00022 -0.00065 -0.00053 -0.00065 -0.00062 -0.00051 -0.00062 -0.00019 -0.00017 -0.00024 -0.00025 -0.00024 -0.00031 0.00001 0.00003 -0.00004 -0.00134 -0.00129 -0.00165 -0.00087 -0.00083 -0.00118 -0.00106 -0.00101 -0.00137 0.00047 0.00054 0.00044 0.00038 0.00045 0.00034 0.00093 0.00100 0.00089 0.00049 0.00030 0.00055 0.00049 0.00030 0.00054 0.00041 0.00022 0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">0.00020 -0.00013 0.00010 0.00015 0.00028 -0.00005 0.00008 -0.00015 0.00028 0.00019 0.00006 -0.00017 -0.00009 -0.00012 0.00012 0.00022 0.00018 0.00020 0.00007 0.00008 0.00018 0.00008 0.00009 0.00006 0.00008 -0.00001 -0.00012 0.00052 -0.00003 -0.00010 -0.00008 -0.00018 0.00003 -0.00012 0.00009 0.00029 -0.00014 -0.00016 0.00009 -0.00031 0.00016 0.00023 -0.00019 0.00001 0.00011 -0.00012 -0.00039 0.00023 0.00017 -0.00002 0.00002 0.00029 0.00012 -0.00040 0.00016 -0.00020 0.00017 -0.00013 -0.00008 -0.00020 0.00021 0.00003 -0.00042 0.00023 -0.00008 0.00010 0.00004 0.00014 -0.00044 0.00002 0.00018 0.00003 0.00002 -0.00015 0.00015 0.00016 -0.00387 -0.00371 -0.00378 0.00024 -0.00008 0.00013 0.00075 0.00044 0.00065 0.00038 0.00006 0.00027 0.00199 0.00175 0.00166 0.00182 0.00159 0.00150 0.00214 0.00191 0.00182 0.00116 0.00116 0.00143 0.00097 0.00097 0.00124 0.00065 0.00065 0.00093 -0.00065 -0.00045 -0.00050 -0.00055 -0.00035 -0.00040 -0.00067 -0.00047 -0.00052 0.00044 0.00014 0.00047 0.00050 0.00021 0.00053 0.00043 0.00014 0.00046 -0.00026 -0.00013 -0.00055 -0.00017 -0.00005 -0.00046 0.00005 0.00017 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">0.00040 -0.00005 0.00018 0.00015 0.00022 0.00007 0.00008 -0.00016 0.00038 0.00013 0.00002 -0.00009 -0.00007 -0.00009 0.00006 0.00014 0.00013 0.00011 -0.00005 0.00007 0.00011 0.00004 0.00005 0.00005 0.00018 0.00014 -0.00002 0.00054 -0.00029 0.00027 -0.00021 -0.00035 0.00058 -0.00001 -0.00027 0.00016 -0.00036 -0.00017 -0.00002 -0.00034 -0.00020 0.00034 0.00018 0.00002 0.00016 -0.00010 -0.00029 0.00014 0.00007 0.00001 -0.00014 0.00014 0.00014 -0.00026 0.00021 -0.00011 0.00031 -0.00013 -0.00012 -0.00019 0.00016 -0.00004 -0.00036 0.00018 -0.00004 0.00011 0.00003 0.00009 -0.00158 0.00068 -0.00045 -0.00116 -0.00084 -0.00053 -0.00023 -0.00026 -0.00340 -0.00319 -0.00350 0.00167 0.00101 0.00138 0.00255 0.00189 0.00226 0.00213 0.00147 0.00184 0.00176 0.00164 0.00144 0.00118 0.00105 0.00085 0.00152 0.00140 0.00120 0.00097 0.00099 0.00120 0.00071 0.00073 0.00094 0.00066 0.00068 0.00089 -0.00199 -0.00174 -0.00215 -0.00142 -0.00117 -0.00158 -0.00173 -0.00148 -0.00189 0.00091 0.00069 0.00090 0.00088 0.00066 0.00087 0.00136 0.00114 0.00135 0.00023 0.00017 0.00000 0.00031 0.00025 0.00008 0.00046 0.00039 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">2.82832 2.77137 2.80095 1.87733 2.25600 2.94546 2.92273 2.90775 2.92912 2.08671 2.08933 2.93296 2.81738 2.91333 2.09262 2.08931 2.08285 2.09828 2.08346 2.08870 2.08582 2.08553 2.08545 2.08760 1.99337 1.90392 1.91236 1.92516 1.80422 1.98151 1.90844 1.92384 2.01487 1.92328 1.89675 1.91039 1.83259 1.87955 1.82230 1.94213 1.88642 1.92038 1.97042 1.92032 1.93432 1.93342 1.86533 1.92512 1.90859 1.89559 1.93408 1.83070 1.94317 1.92829 1.93501 1.88952 1.97853 1.92366 1.90582 1.87242 1.88963 1.89157 1.92539 1.91915 1.93465 1.88831 1.90009 1.89533 3.19126 3.14757 0.94391 -1.24971 2.97689 -1.06136 3.14071 1.10095 -3.13562 -1.06468 1.04566 -0.83753 -3.01247 1.21504 1.32341 -0.85153 -2.90721 -2.80353 1.30472 -0.75096 1.14899 -3.03526 -0.95924 -1.00497 1.09396 -3.11320 3.13040 -1.05386 1.02217 -0.98984 1.09150 -3.09579 1.04591 3.12725 -1.06004 -3.04734 -0.96600 1.12990 2.92296 0.83728 -1.31545 -1.17860 3.01890 0.86617 0.83480 -1.25088 2.87958 -2.90981 1.23051 -0.83158 -0.89871 -3.04157 1.17952 1.28304 -0.85983 -2.92191 1.01936 3.04073 -1.14761 -3.11616 -1.09478 1.00006 -1.03261 0.98876 3.08360</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">0.000354 0.000051 0.007036 0.001541</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.086859e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 8 6 24 11 5 9 10 6 12 13 7 11 8 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4965 1.4666 1.4821 0.9934 1.1937 1.5586 1.5466 1.5388 1.5498 1.1042 1.1056 1.5521 1.4909 1.5417 1.1073 1.1055 1.1021 1.1103 1.1025 1.1053 1.1037 1.1036 1.1035 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 6 1 1 1 5 5 9 4 4 4 6 6 12 2 2 2 5 5 7 6 6 6 8 8 14 1 1 1 7 7 16 4 4 4 18 18 19 4 4 4 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 24 5 9 10 9 10 10 6 12 13 12 13 13 5 7 11 7 11 11 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.2011 109.0788 109.5714 110.2727 103.3904 113.5165 109.3578 110.2479 115.4101 110.1964 108.6912 109.4479 105.0203 107.6999 104.4117 111.2955 108.0952 110.0102 112.8867 110.0248 110.8193 110.7828 106.8922 110.293 109.3504 108.6087 110.8225 104.8829 111.3275 110.4978 110.856 108.2674 113.3435 110.2249 109.2026 107.2928 108.2588 108.3816 110.3376 109.9487 110.8493 108.1859 108.8654 108.5892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.936</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">8 8 8 4 4 4 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 12 12 12 13 13 13 2 2 2 5 5 5 11 11 11 6 6 6 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">4 4 4 8 8 8 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">5 9 10 7 16 17 5 7 11 6 12 13 6 12 13 6 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 7 11 2 7 11 2 7 11 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">54.1079 -71.5372 170.6116 -60.781 179.9627 63.0945 -179.4627 -60.8188 60.1126 -48.0828 -172.6595 69.5373 75.6795 -48.8972 -166.7004 -160.7524 74.6709 -43.1322 65.7313 -174.0018 -55.0429 -57.648 62.6189 -178.4222 179.2714 -60.4617 58.4972 -56.769 62.4816 -177.4441 59.8856 179.1362 -60.7895 -174.6375 -55.3869 64.6874 167.5871 48.0722 -75.2468 -67.4475 173.0375 49.7185 47.9299 -71.5851 165.0959 -166.7721 70.4636 -47.6975 -51.5429 -174.3072 67.5317 73.4346 -49.3296 -167.4908 58.3915 174.2114 -65.7535 -178.5606 -62.7407 57.2944 -59.1906 56.6293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.5850" y3="0.7442" z3="0.7753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.9301"
                                 y3="1.0324"
                                 z3="-1.3564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.3053"
                                 y3="-1.6843"
                                 z3="0.5829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4411"
                                 y3="-0.2842"
                                 z3="-0.2148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2407"
                                 y3="0.0114"
                                 z3="-1.1419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0540"
                                 y3="0.4062"
                                 z3="-0.4146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7435"
                                 y3="1.4362"
                                 z3="0.6745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.4212" y3="1.0059" z3="1.5547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3676"
                                 y3="-1.6674"
                                 z3="0.4483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7311"
                                 y3="-0.2375"
                                 z3="-1.0512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7538"
                                 y3="-0.7630"
                                 z3="0.1433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.0630"
                                 y3="-0.8300"
                                 z3="-1.8253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5083"
                                 y3="0.8570"
                                 z3="-1.7933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.6274"
                                 y3="1.6414"
                                 z3="1.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.4838"
                                 y3="2.3884"
                                 z3="0.1914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6707"
                                 y3="1.8177"
                                 z3="2.2462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.1704"
                                 y3="0.1369"
                                 z3="2.1707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5268"
                                 y3="-1.7673"
                                 z3="1.1371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2914"
                                 y3="-2.4641"
                                 z3="-0.2993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2643"
                                 y3="-1.8496"
                                 z3="1.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8708"
                                 y3="0.7528"
                                 z3="-1.5003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.6120"
                                 y3="-0.4137"
                                 z3="-0.4226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7211"
                                 y3="-0.9839"
                                 z3="-1.8524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7107"
                                 y3="1.3583"
                                 z3="-0.8759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.121060 0.000000 4.590105 3.358886 0.000000 1.434786 3.794954 4.078249 0.000000 2.453527 2.408490 3.511759 1.545268 0.000000 2.914520 1.430617 2.632669 2.596555 1.536581 0.000000 2.431242 2.386552 3.490721 2.919436 2.509584 1.530833 0.000000 1.424915 3.742167 3.951629 2.415716 2.879802 2.532587 1.521984 0.000000 2.443360 4.628249 3.675404 1.535691 2.572355 3.302811 3.760351 3.044064 0.000000 2.369258 4.840721 5.488974 1.538131 2.504450 3.891862 4.225181 3.697620 2.480372 0.000000 3.717346 2.345984 1.160256 3.250365 2.495890 1.472413 2.477773 3.138739 3.264062 4.670900 0.000000 3.399663 2.767824 3.483978 2.188782 1.098438 2.183106 3.469165 3.863060 2.751813 2.840606 2.679671 0.000000 2.787420 2.483433 4.474469 2.159656 1.100441 2.131857 2.827103 3.352441 3.483642 2.586403 3.389973 1.745075 0.000000 3.375047 2.733840 3.467267 3.923336 3.473922 2.182953 1.097304 2.160994 4.541934 5.292923 2.667486 4.322003 3.833078 0.000000 2.706338 2.515195 4.478618 3.318588 2.820056 2.149763 1.098870 2.142176 4.465780 4.333011 3.398019 3.837208 2.696012 1.753867 0.000000 2.037620 4.512160 4.887448 3.326864 3.863527 3.470847 2.148428 1.095190 3.982968 4.397947 4.118301 4.894561 4.155343 2.494754 2.425030 0.000000 2.077751 4.201720 3.459331 2.735437 3.315722 2.873231 2.182203 1.094311 2.766848 4.132554 2.936446 4.112718 4.043021 2.503717 3.068364 1.755303 0.000000 2.749240 4.482435 2.887008 2.205258 2.905076 3.103354 3.477078 2.806453 1.091499 3.462352 2.682796 3.141569 3.933769 4.035301 4.380126 3.755401 2.195752 0.000000 3.396197 4.870425 3.784523 2.186667 2.818163 3.708479 4.505712 4.029326 1.095191 2.756055 3.516089 2.551064 3.724914 5.282534 5.190268 5.019826 3.758024 1.770138 0.000000 2.695578 5.630470 4.596649 2.175876 3.517685 4.272286 4.470604 3.435550 1.096561 2.691234 4.260593 3.763989 4.302135 5.233496 5.123901 4.172928 3.095278 1.741499 1.775325 0.000000 2.613754 4.811187 6.088611 2.184473 2.756003 4.086922 4.273167 3.923981 3.451669 1.096312 5.136730 3.239540 2.382879 5.368199 4.097606 4.473334 4.598667 4.336026 3.779597 3.695623 0.000000 2.623819 5.803280 6.135136 2.184664 3.473293 4.737495 4.857586 4.013251 2.714325 1.096435 5.406853 3.838785 3.623044 5.883272 5.000434 4.555533 4.344304 3.712594 3.099117 2.460553 1.752580 0.000000 3.343929 5.093638 5.629027 2.193106 2.765469 4.272122 4.923978 4.566966 2.755423 1.095050 4.904727 2.662689 2.879043 5.973756 5.081428 5.371371 4.893628 3.790221 2.578207 3.065473 1.778345 1.778527 0.000000 4.642911 0.972845 3.398509 4.513569 3.255097 1.965692 2.505930 3.980050 5.247942 5.673667 2.540539 3.658337 3.384507 2.439530 2.675690 4.625194 4.367416 4.929802 5.564172 6.225782 5.648863 6.581945 5.995324 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6043943 0.9056199 0.8510198</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.95063 -9.94943 -9.91809 -9.91218 -9.88448 -9.88298 -0.98179 -0.96440 -0.86083 -0.75711 -0.74344 -0.66368 -0.63006 -0.61636 -0.58704 -0.53608 -0.49156 -0.46823 -0.44573 -0.43214 -0.41599 -0.40699 -0.38503 -0.36982 -0.35002 -0.34582 -0.34390 -0.33752 -0.33143 -0.31784 -0.31285 -0.30971 -0.30351 -0.28854 -0.26170 -0.24894 -0.21480</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13228 0.85944 0.93782 0.90791 1.12843 1.19281 1.13271 0.32489 0.35010 0.27709 1.13231 0.85941 0.94504 0.92151 1.06521 1.25351 1.14092 0.25792 0.45014 0.39045 1.16037 0.82963 0.94807 0.73752 0.88500 0.99093 0.86388 0.19322 0.16768 0.20119 1.17445 0.81400 0.74769 0.42318 0.89928 0.80942 0.80826 0.02790 -0.04116 -0.01787 1.17424 0.81407 0.72456 0.65205 0.84959 0.94979 0.88967 0.07171 0.26018 0.14895 1.17438 0.81391 0.74695 0.45980 0.86062 0.84680 0.84710 0.01563 -0.03739 0.00142 1.17423 0.81414 0.72694 0.63391 0.90879 0.88995 0.89731 0.14740 0.16226 0.13253 1.17430 0.81418 0.74325 0.60464 0.78311 0.96878 0.87797 0.08205 0.20196 0.11057 1.17419 0.81427 0.72517 0.68864 0.93807 0.87663 0.92212 0.22367 0.14750 0.22029 1.17422 0.81421 0.72767 0.69750 0.88123 0.93306 0.91205 0.15973 0.23832 0.20773 1.17461 0.81360 0.78550 0.31924 0.83132 0.89889 0.81362 0.21049 0.15904 0.23859 0.51300 0.24265 0.51001 0.24101 0.51463 0.27151 0.51021 0.23737 0.51917 0.25355 0.52099 0.27140 0.51796 0.24239 0.51253 0.26512 0.51224 0.25368 0.51330 0.25590 0.51183 0.25292 0.51340 0.27412 0.49542 0.15772</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.4102 -68.5560 -67.5724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4065 -3.0093 4.6057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5640 0.2902 1.2738 -11.4065 -3.0093 4.6057</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.0717 16.7985 10.6215 2.5821 19.8967 -8.0658 3.8652 -0.0525 -1.5600 -8.7051</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1126.3788 -555.1851 -448.9808 -62.8530 28.7759 -6.9007 14.3454 0.8093 14.5116 -303.2221 -284.7855 -160.2130 3.3069 12.2552 10.8952</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.630642"
                                 y3="0.751061"
                                 z3="0.798905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.935293"
                                 y3="0.976431"
                                 z3="-1.445255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.35753"
                                 y3="-1.650757"
                                 z3="0.712092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.463458"
                                 y3="-0.316601"
                                 z3="-0.23626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.241814"
                                 y3="0.022056"
                                 z3="-1.14303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.054178"
                                 y3="0.419382"
                                 z3="-0.391707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.734119"
                                 y3="1.480634"
                                 z3="0.694722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.426343"
                                 y3="1.010932"
                                 z3="1.594501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.365887"
                                 y3="-1.705433"
                                 z3="0.437244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.756649"
                                 y3="-0.215887"
                                 z3="-1.06416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.748703"
                                 y3="-0.747661"
                                 z3="0.223535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.028118"
                                 y3="-0.819807"
                                 z3="-1.824789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.49426"
                                 y3="0.901494"
                                 z3="-1.763711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.630645"
                                 y3="1.698946"
                                 z3="1.306909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.435883"
                                 y3="2.40359"
                                 z3="0.164224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.717667"
                                 y3="1.80895"
                                 z3="2.29663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.132109"
                                 y3="0.118001"
                                 z3="2.185163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.461435"
                                 y3="-1.828504"
                                 z3="1.055649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.350637"
                                 y3="-2.501569"
                                 z3="-0.329254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.248806"
                                 y3="-1.859341"
                                 z3="1.081406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.875741"
                                 y3="0.804674"
                                 z3="-1.466891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.629802"
                                 y3="-0.438869"
                                 z3="-0.427214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.741993"
                                 y3="-0.932232"
                                 z3="-1.904972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.792111"
                                 y3="1.264312"
                                 z3="-1.033237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.219353 0.000000 4.656370 3.425573 0.000000 1.496469 3.832116 4.156837 0.000000 2.496277 2.396241 3.605048 1.558632 0.000000 2.955643 1.482104 2.683761 2.627609 1.549823 0.000000 2.476938 2.505302 3.527234 2.987662 2.541107 1.552102 0.000000 1.466574 3.849498 3.951353 2.487899 2.916505 2.546938 1.541718 0.000000 2.497050 4.651236 3.733948 1.546604 2.597119 3.325465 3.824571 3.098488 0.000000 2.381994 4.856046 5.600781 1.538800 2.527297 3.921501 4.261139 3.742177 2.531242 0.000000 3.741281 2.406692 1.193709 3.273408 2.534190 1.490931 2.493331 3.114968 3.265527 4.715839 0.000000 3.452460 2.688029 3.580162 2.199282 1.104171 2.181898 3.495850 3.898940 2.773221 2.896231 2.712550 0.000000 2.807312 2.451481 4.558102 2.180874 1.105616 2.124262 2.808595 3.360682 3.521365 2.618458 3.420488 1.784347 0.000000 3.434027 2.861685 3.478891 4.002159 3.510023 2.203382 1.107336 2.187984 4.617934 5.341994 2.678343 4.347774 3.818358 0.000000 2.721065 2.622105 4.520024 3.341755 2.799981 2.151378 1.105541 2.174540 4.494996 4.308463 3.414293 3.815987 2.615032 1.797139 0.000000 2.048372 4.661865 4.892563 3.389646 3.905212 3.506777 2.186683 1.102128 4.028448 4.421801 4.113023 4.936793 4.166504 2.550729 2.496283 0.000000 2.137306 4.265090 3.390685 2.797259 3.331382 2.852782 2.197393 1.110307 2.811110 4.190202 2.852159 4.119467 4.042107 2.525474 3.103342 1.792934 0.000000 2.843786 4.457184 2.845380 2.226866 2.882186 3.073258 3.536950 2.890327 1.102545 3.515983 2.597180 3.082557 3.924636 4.108872 4.417063 3.851851 2.274454 0.000000 3.454092 4.913175 3.944463 2.189854 2.874092 3.784045 4.610063 4.110087 1.105253 2.782319 3.603842 2.610366 3.791028 5.404572 5.243640 5.086894 3.830046 1.778104 0.000000 2.697431 5.650868 4.625822 2.175560 3.537765 4.274616 4.494752 3.438474 1.103711 2.749964 4.236962 3.802375 4.335359 5.269003 5.120679 4.156622 3.099768 1.787822 1.791403 0.000000 2.585920 4.814148 6.177721 2.183175 2.766758 4.092522 4.261523 3.926094 3.493713 1.103594 5.162631 3.297875 2.401860 5.366675 4.022925 4.453082 4.619149 4.373295 3.814630 3.739497 0.000000 2.629819 5.831790 6.214084 2.178178 3.493323 4.762093 4.897656 4.056033 2.734371 1.103548 5.426522 3.882069 3.662571 5.937149 4.995915 4.577395 4.400963 3.764110 3.075536 2.490146 1.787718 0.000000 3.373355 5.072607 5.776715 2.190491 2.782465 4.304387 4.966254 4.624330 2.824444 1.104684 4.973022 2.717385 2.904275 6.029862 5.050561 5.409752 4.964240 3.843114 2.623276 3.165631 1.796286 1.793148 0.000000 4.814656 0.993363 3.425297 4.609157 3.280238 2.036143 2.695917 4.162650 5.317015 5.742881 2.591565 3.594968 3.386069 2.648433 2.878138 4.868592 4.497020 4.951214 5.642678 6.296012 5.702971 6.671511 6.017560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5525908 0.8773203 0.8372468</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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4278 NPrTT= 21591 LenC2= 4159 LenP2D= 14865.</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= 136 RedAO= T EigKep= 1.95D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24.</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">-516.888180854248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.931613111556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043432257308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.075701142702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144088031146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.546095099004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.529606043698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.071842945529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.525747846525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136096999715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064254054186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136269819880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172820165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136327440973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057621093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136335098957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007657984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382652676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047553719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382909334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382855052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382926798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382934931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382935276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382935280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.136382935287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-517.136382935</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">5.152875359287e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.533942503713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.379310396412e+02</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=44759912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75718 IEndB=       75718 NGot=   939524096 MDV=   896049793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049793 LenY=   896030856</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.52091992e-01 8.12252635e-01 1.04258358e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023331144 0.019362208 0.004803469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002844667 0.002887578 -0.034447140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036506136 -0.057624695 0.027434149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007513622 -0.021863260 -0.017082387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907891 0.001599981 -0.009686724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008860439 0.000845316 0.009809262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002801519 0.004356055 0.010256029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009303703 0.005012253 0.012807797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001436996 -0.003625443 0.006189386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001969683 0.006794363 0.000589158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034382018 0.045521517 -0.019185897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001859296 -0.004821480 0.000151542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857165 0.005915650 0.000456204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006499652 -0.001415893 0.004273406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002284823 0.001527545 -0.006366793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004436240 0.003721998 0.002133312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005701358 -0.008599604 0.005601138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008501470 -0.001910871 0.002477690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271601 -0.003707041 -0.003890032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006383712 0.000949313 0.000437924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001398910 0.005446693 -0.003072059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288791 -0.002865190 0.004606545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412388 -0.004381756 -0.003511400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015750758 0.006874761 0.005215418</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057624695</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013804017</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">-517.147501309878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147526838449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025528571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524643761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002194688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147527197966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002554205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147527306396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147527316436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147527317496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147527317513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147527317519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-517.147527318</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">5.145665602619e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.514645526086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.288255889758e+02</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=44759912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75718 IEndB=       75718 NGot=   939524096 MDV=   896049793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049793 LenY=   896030856</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.789358 -18.764891 -14.029269 -10.015093 -9.970071 -9.957813 -9.953982 -9.923251 -9.915884 -9.888853 -9.888373 -0.960274 -0.935942 -0.849308 -0.752850 -0.736203 -0.658516 -0.628583 -0.611303 -0.576823 -0.528969 -0.480823 -0.460180 -0.436584 -0.423071 -0.410397 -0.401885 -0.381596 -0.366772 -0.348914 -0.344910 -0.340611 -0.334811 -0.331653 -0.317809 -0.311845 -0.309147 -0.299646 -0.288762 -0.262596 -0.251478 -0.213236 -0.045284 -0.025193 0.032176 0.048331 0.064852 0.088001 0.093669 0.106934 0.109525 0.115064 0.125570 0.129188 0.141348 0.146796 0.156868 0.163113 0.168805 0.178538 0.184349 0.193119 0.199316 0.202969 0.213068 0.232542 0.240439 0.253518 0.274773 0.281788 0.293029 0.311473 0.315099 0.332355 0.342976 0.349176 0.363979 0.365800 0.377086 0.385790 0.397944 0.404075 0.427274 0.452562 0.473630 0.487954 0.490321 0.511450 0.536778 0.547447 0.558355 0.627928 0.642883 0.674863 0.690868 0.737316 0.776989 0.813957 0.838116 0.854449 0.876728 0.904886 0.932812 0.944537 0.963978 0.971101 0.978719 1.017478 1.074165 1.088877 1.099259 1.104871 1.124101 1.146833 1.156297 1.185652 1.203788 1.218303 1.264705 1.279034 1.364918 1.367639 1.467882 1.693505 1.787168 22.403892 22.507380 22.541774 22.592946 22.625009 22.640863 22.654377 22.666936 31.484186 41.513000 41.569041</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.117420 29.117523 22.047601 15.960904 15.961970 15.947844 15.958771 15.955865 15.955302 15.955628 15.955390 2.458884 2.419430 2.250775 1.717960 1.465579 1.536937 1.338757 1.588325 1.486773 1.521838 1.675327 1.158307 1.378534 1.180872 1.142399 1.264465 1.169737 1.315602 1.411436 1.255541 1.432432 1.271553 1.330425 1.475921 1.637910 1.489483 1.650774 1.718200 2.088855 2.244608 2.271423 1.943291 1.812986 1.455781 1.981600 1.465189 1.311961 1.336477 1.420398 1.269751 1.735272 1.332832 1.531231 1.305041 1.793533 1.237774 1.136231 1.185290 1.203656 1.323484 1.482497 1.295021 1.408046 1.702459 1.497644 1.479969 1.666594 1.357665 1.375223 1.345422 1.851553 1.839066 1.716264 1.525556 1.622622 1.817837 2.156955 2.236414 2.161402 1.553153 2.174071 2.049458 2.199611 1.933815 1.809755 2.050997 1.832663 2.031326 1.858380 2.086601 2.073543 2.061194 1.897218 2.077060 2.613801 3.373666 2.733574 2.867192 3.145633 3.078598 3.018856 3.335024 2.897419 2.954113 2.866856 3.056111 2.869934 2.672642 2.674616 2.704440 2.732959 2.747650 2.680087 2.767228 2.916529 2.886036 2.834436 2.880395 3.003702 3.556210 3.212624 3.030180 5.128573 5.316629 57.421252 57.412284 57.410937 57.400120 57.371697 57.387456 57.390052 57.397392 80.060079 105.846438 105.842927</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.145665602619D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1018.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T12:38:52.000+02:00</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.243487 -0.416413 0.022520 0.354829 -0.534806 0.270801 -0.487470 -0.360813 -0.730559 -0.745705 -0.244900 0.244354 0.248982 0.213862 0.252424 0.227279 0.207607 0.239648 0.222355 0.234088 0.230806 0.235248 0.212483 0.346864</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.04528 -0.02519 0.03218 0.04833 0.06485 0.08800 0.09367 0.10693 0.10953 0.11506 0.12557 0.12919 0.14135 0.14680 0.15687 0.16311 0.16881 0.17854 0.18435 0.19312 0.19932 0.20297 0.21307 0.23254 0.24044 0.25352 0.27477 0.28179 0.29303 0.31147 0.31510 0.33236 0.34298 0.34918 0.36398 0.36580 0.37709 0.38579 0.39794 0.40408 0.42727 0.45256 0.47363 0.48795 0.49032 0.51145 0.53678 0.54745 0.55836 0.62793 0.64288 0.67486 0.69087 0.73732 0.77699 0.81396 0.83812 0.85445 0.87673 0.90489 0.93281 0.94454 0.96398 0.97110 0.97872 1.01748 1.07417 1.08888 1.09926 1.10487 1.12410 1.14683 1.15630 1.18565 1.20379 1.21830 1.26470 1.27903 1.36492 1.36764 1.46788 1.69350 1.78717 22.40389 22.50738 22.54177 22.59295 22.62501 22.64086 22.65438 22.66694 31.48419 41.51300 41.56904</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-18.78936 -18.76489 -14.02927 -10.01509 -9.97007 -9.95781 -9.95398 -9.92325 -9.91588 -9.88885 -9.88837 -0.96027 -0.93594 -0.84931 -0.75285 -0.73620 -0.65852 -0.62858 -0.61130 -0.57682 -0.52897 -0.48082 -0.46018 -0.43658 -0.42307 -0.41040 -0.40189 -0.38160 -0.36677 -0.34891 -0.34491 -0.34061 -0.33481 -0.33165 -0.31781 -0.31184 -0.30915 -0.29965 -0.28876 -0.26260 -0.25148 -0.21324 -0.04528 -0.02519 0.03218 0.04833 0.06485 0.08800 0.09367 0.10693 0.10953 0.11506 0.12557 0.12919 0.14135 0.14680 0.15687 0.16311 0.16881 0.17854 0.18435 0.19312 0.19932 0.20297 0.21307 0.23254 0.24044 0.25352 0.27477 0.28179 0.29303 0.31147 0.31510 0.33236 0.34298 0.34918 0.36398 0.36580 0.37709 0.38579 0.39794 0.40408 0.42727 0.45256 0.47363 0.48795 0.49032 0.51145 0.53678 0.54745 0.55836 0.62793 0.64288 0.67486 0.69087 0.73732 0.77699 0.81396 0.83812 0.85445 0.87673 0.90489 0.93281 0.94454 0.96398 0.97110 0.97872 1.01748 1.07417 1.08888 1.09926 1.10487 1.12410 1.14683 1.15630 1.18565 1.20379 1.21830 1.26470 1.27903 1.36492 1.36764 1.46788 1.69350 1.78717 22.40389 22.50738 22.54177 22.59295 22.62501 22.64086 22.65438 22.66694 31.48419 41.51300 41.56904</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.13242 0.85931 0.94634 0.92546 1.10245 1.17953 1.11864 0.33461 0.36868 0.29944 1.13241 0.85933 0.95005 0.93461 1.03671 1.27633 1.10799 0.25644 0.47928 0.39900 1.16045 0.82959 0.95402 0.75883 0.87702 0.96452 0.86278 0.20358 0.18071 0.21185 1.17455 0.81396 0.74728 0.45785 0.89233 0.79669 0.79007 0.02162 -0.03520 -0.00289 1.17428 0.81408 0.72536 0.65618 0.84343 0.94537 0.88163 0.06964 0.25264 0.14396 1.17449 0.81389 0.74508 0.49069 0.84596 0.83793 0.82593 0.02323 -0.00429 -0.00851 1.17429 0.81417 0.72671 0.64457 0.90224 0.88127 0.88700 0.13857 0.15487 0.12731 1.17439 0.81419 0.74292 0.62461 0.77227 0.95551 0.86450 0.08253 0.19783 0.11439 1.17422 0.81429 0.72399 0.69966 0.93516 0.86850 0.91613 0.22633 0.14406 0.21305 1.17424 0.81424 0.72688 0.70372 0.87814 0.92971 0.90780 0.15650 0.23717 0.20142 1.17468 0.81365 0.78900 0.34982 0.82024 0.87666 0.80422 0.20735 0.15565 0.23643 0.51025 0.25172 0.50805 0.24599 0.51009 0.27934 0.50753 0.24847 0.51528 0.25968 0.51377 0.27934 0.51254 0.24712 0.50847 0.27340 0.50871 0.25876 0.50958 0.25978 0.50883 0.25985 0.50945 0.28269 0.48521 0.16940</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.266901 -0.432162 -0.003350 0.343729 -0.506575 0.255608 -0.450990 -0.343134 -0.715395 -0.729812 -0.227706 0.238031 0.245958 0.210571 0.244002 0.225038 0.206890 0.240340 0.218129 0.232531 0.230634 0.231319 0.207860 0.345388</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.07974635e-01 7.61402045e-01 5.67638074e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5286 1.9353 0.0144</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.2536 -68.4457 -68.0852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3593 -2.2121 4.4905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3255 0.4825 0.8430 -11.3593 -2.2121 4.4905</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.9704 14.9430 8.4436 2.7953 19.7022 -12.7172 3.6938 1.1842 -3.2517 -8.4889</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1146.1972 -559.7613 -475.1720 -68.7295 45.8916 -4.3222 16.7781 7.2707 18.6272 -308.0531 -291.9108 -164.7154 3.1185 15.7302 7.5668</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-517.1475273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.588E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.049E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9854616,0.3587283,0.6267332,-8.4453656,-1.6446468,3.3385678</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2079746 0.761402 0.0056764</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.63064151"
                        y3="0.75106107"
                        z3="0.7989052">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036031 0.000071805 0.000007439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000089066 0.000029119 0.000023173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000142751 -0.000276452 0.000183550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000070544 0.000000407 -0.000006978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000035364 -0.000065971 -0.000049047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000041769 0.000056169 0.000033679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000025111 -0.000002455 0.000044612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032594 -0.000003467 -0.000061382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005503 -0.000058912 0.000024116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000397 -0.000010193 0.000044092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011958 0.000311486 -0.000209158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006246 -0.000028695 -0.000014537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002753 0.000004858 0.000013778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012650 -0.000016984 0.000011456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000981 0.000022528 -0.000050417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000696 0.000044190 0.000020146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002211 -0.000014875 0.000033762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000056382 -0.000036787 -0.000041784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008592 -0.000014414 -0.000013910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000040549 0.000009327 -0.000002447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000038557 0.000015428 -0.000000760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006378 -0.000008070 -0.000004267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019987 -0.000011899 -0.000013631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000130770 -0.000016144 0.000028512</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.93529337"
                        y3="0.9764312"
                        z3="-1.44525472"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.35753004"
                        y3="-1.65075748"
                        z3="0.71209171"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.46345809"
                        y3="-0.31660147"
                        z3="-0.23626006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.24181436"
                        y3="0.02205574"
                        z3="-1.14302982"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05417815"
                        y3="0.41938235"
                        z3="-0.3917065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73411853"
                        y3="1.48063416"
                        z3="0.69472151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.42634321"
                        y3="1.01093196"
                        z3="1.59450118"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36588701"
                        y3="-1.70543344"
                        z3="0.43724437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75664916"
                        y3="-0.21588715"
                        z3="-1.06416034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.74870278"
                        y3="-0.74766088"
                        z3="0.22353456"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.02811838"
                        y3="-0.81980652"
                        z3="-1.82478909"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.49425951"
                        y3="0.90149447"
                        z3="-1.76371141"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.63064489"
                        y3="1.69894554"
                        z3="1.30690907"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4358829"
                        y3="2.40359014"
                        z3="0.16422397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.71766722"
                        y3="1.80894961"
                        z3="2.29662955"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13210891"
                        y3="0.11800059"
                        z3="2.18516305"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.46143481"
                        y3="-1.82850436"
                        z3="1.05564908"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.35063745"
                        y3="-2.50156942"
                        z3="-0.32925369"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24880575"
                        y3="-1.8593408"
                        z3="1.08140633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.87574118"
                        y3="0.80467365"
                        z3="-1.46689114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6298024"
                        y3="-0.43886912"
                        z3="-0.42721398"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74199285"
                        y3="-0.93223159"
                        z3="-1.9049716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.79211112"
                        y3="1.26431175"
                        z3="-1.03323725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H13NO2)]</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="1.63064"
                        y3="0.75106"
                        z3="0.79891"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.93529"
                        y3="0.97643"
                        z3="-1.44526"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.35753"
                        y3="-1.65076"
                        z3="0.71209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.46346"
                        y3="-0.3166"
                        z3="-0.23626"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.24181"
                        y3="0.02206"
                        z3="-1.14303"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05418"
                        y3="0.41938"
                        z3="-0.39171"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73412"
                        y3="1.48063"
                        z3="0.69472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.42634"
                        y3="1.01093"
                        z3="1.5945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36589"
                        y3="-1.70543"
                        z3="0.43724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75665"
                        y3="-0.21589"
                        z3="-1.06416"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7487"
                        y3="-0.74766"
                        z3="0.22354"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.02812"
                        y3="-0.81981"
                        z3="-1.82479"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.49426"
                        y3="0.90149"
                        z3="-1.76371"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.63065"
                        y3="1.69895"
                        z3="1.30691"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.43588"
                        y3="2.40359"
                        z3="0.16422"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.71767"
                        y3="1.80895"
                        z3="2.29663"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13211"
                        y3="0.1180"
                        z3="2.18516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.46144"
                        y3="-1.8285"
                        z3="1.05565"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.35064"
                        y3="-2.50157"
                        z3="-0.32925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24881"
                        y3="-1.85934"
                        z3="1.08141"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.87574"
                        y3="0.80467"
                        z3="-1.46689"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6298"
                        y3="-0.43887"
                        z3="-0.42721"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74199"
                        y3="-0.93223"
                        z3="-1.90497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.79211"
                        y3="1.26431"
                        z3="-1.03324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/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-15123.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=000145781-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000145781</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 12 12 12 12 12 12 12 12 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="24">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 0 0 0 0 0 0 0 0 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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000399 0.000121 0.031459 0.008729</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">-6.750017e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">654.1058676349</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.630642"
                                 y3="0.751061"
                                 z3="0.798905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.935293"
                                 y3="0.976431"
                                 z3="-1.445255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.35753"
                                 y3="-1.650757"
                                 z3="0.712092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.463458"
                                 y3="-0.316601"
                                 z3="-0.23626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.241814"
                                 y3="0.022056"
                                 z3="-1.14303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.054178"
                                 y3="0.419382"
                                 z3="-0.391707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.734119"
                                 y3="1.480634"
                                 z3="0.694722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.426343"
                                 y3="1.010932"
                                 z3="1.594501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.365887"
                                 y3="-1.705433"
                                 z3="0.437244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.756649"
                                 y3="-0.215887"
                                 z3="-1.06416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.748703"
                                 y3="-0.747661"
                                 z3="0.223535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.028118"
                                 y3="-0.819807"
                                 z3="-1.824789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.49426"
                                 y3="0.901494"
                                 z3="-1.763711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.630645"
                                 y3="1.698946"
                                 z3="1.306909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.435883"
                                 y3="2.40359"
                                 z3="0.164224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.717667"
                                 y3="1.80895"
                                 z3="2.29663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.132109"
                                 y3="0.118001"
                                 z3="2.185163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.461435"
                                 y3="-1.828504"
                                 z3="1.055649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.350637"
                                 y3="-2.501569"
                                 z3="-0.329254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.248806"
                                 y3="-1.859341"
                                 z3="1.081406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.875741"
                                 y3="0.804674"
                                 z3="-1.466891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.629802"
                                 y3="-0.438869"
                                 z3="-0.427214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.741993"
                                 y3="-0.932232"
                                 z3="-1.904972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.792111"
                                 y3="1.264312"
                                 z3="-1.033237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.219353 0.000000 4.656370 3.425572 0.000000 1.496469 3.832115 4.156837 0.000000 2.496278 2.396240 3.605048 1.558632 0.000000 2.955643 1.482103 2.683761 2.627608 1.549822 0.000000 2.476939 2.505303 3.527233 2.987662 2.541108 1.552102 0.000000 1.466575 3.849498 3.951352 2.487898 2.916505 2.546939 1.541718 0.000000 2.497050 4.651235 3.733948 1.546603 2.597118 3.325464 3.824571 3.098488 0.000000 2.381993 4.856045 5.600781 1.538800 2.527297 3.921500 4.261140 3.742177 2.531241 0.000000 3.741282 2.406693 1.193709 3.273408 2.534191 1.490932 2.493330 3.114967 3.265527 4.715839 0.000000 3.452460 2.688029 3.580162 2.199282 1.104171 2.181898 3.495850 3.898940 2.773221 2.896232 2.712550 0.000000 2.807311 2.451481 4.558102 2.180873 1.105615 2.124262 2.808596 3.360681 3.521364 2.618457 3.420489 1.784348 0.000000 3.434028 2.861686 3.478891 4.002159 3.510023 2.203383 1.107336 2.187984 4.617934 5.341994 2.678343 4.347775 3.818358 0.000000 2.721066 2.622105 4.520024 3.341754 2.799980 2.151378 1.105541 2.174540 4.494996 4.308462 3.414293 3.815987 2.615032 1.797139 0.000000 2.048373 4.661865 4.892563 3.389646 3.905213 3.506778 2.186683 1.102129 4.028448 4.421801 4.113024 4.936794 4.166504 2.550729 2.496283 0.000000 2.137306 4.265089 3.390685 2.797259 3.331382 2.852782 2.197393 1.110307 2.811110 4.190202 2.852159 4.119468 4.042106 2.525474 3.103341 1.792934 0.000000 2.843786 4.457184 2.845380 2.226865 2.882186 3.073258 3.536950 2.890327 1.102545 3.515982 2.597180 3.082557 3.924635 4.108873 4.417062 3.851852 2.274454 0.000000 3.454091 4.913174 3.944463 2.189854 2.874092 3.784044 4.610062 4.110087 1.105253 2.782319 3.603842 2.610365 3.791027 5.404572 5.243640 5.086894 3.830046 1.778104 0.000000 2.697431 5.650867 4.625822 2.175560 3.537766 4.274616 4.494752 3.438474 1.103711 2.749963 4.236963 3.802375 4.335358 5.269004 5.120680 4.156623 3.099769 1.787823 1.791403 0.000000 2.585919 4.814148 6.177721 2.183175 2.766758 4.092522 4.261523 3.926094 3.493712 1.103594 5.162632 3.297876 2.401859 5.366675 4.022925 4.453083 4.619149 4.373295 3.814630 3.739497 0.000000 2.629818 5.831789 6.214084 2.178178 3.493323 4.762092 4.897656 4.056033 2.734371 1.103548 5.426522 3.882069 3.662570 5.937149 4.995915 4.577395 4.400963 3.764109 3.075536 2.490146 1.787718 0.000000 3.373355 5.072607 5.776715 2.190492 2.782466 4.304387 4.966255 4.624330 2.824444 1.104685 4.973023 2.717386 2.904274 6.029862 5.050562 5.409754 4.964241 3.843114 2.623276 3.165631 1.796287 1.793148 0.000000 4.814656 0.993364 3.425297 4.609157 3.280237 2.036143 2.695917 4.162650 5.317015 5.742881 2.591565 3.594968 3.386069 2.648432 2.878138 4.868592 4.497020 4.951214 5.642678 6.296012 5.702970 6.671511 6.017561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H13NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.454983"
                                 y3="-0.829902"
                                 z3="0.861381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.080686"
                                 y3="-0.809699"
                                 z3="-1.441134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.278501"
                                 y3="1.939693"
                                 z3="0.592646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.408655"
                                 y3="0.201623"
                                 z3="-0.221776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.17406"
                                 y3="-0.057579"
                                 z3="-1.137158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.16597"
                                 y3="-0.293893"
                                 z3="-0.395252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.967684"
                                 y3="-1.331525"
                                 z3="0.741861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.218898"
                                 y3="-0.936424"
                                 z3="1.643422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.436357"
                                 y3="1.622068"
                                 z3="0.389413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.698585"
                                 y3="-0.060422"
                                 z3="-1.018844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.753007"
                                 y3="0.961092"
                                 z3="0.155454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.053972"
                                 y3="0.769705"
                                 z3="-1.858528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.349265"
                                 y3="-0.984126"
                                 z3="-1.714391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.890602"
                                 y3="-1.434648"
                                 z3="1.345002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.752549"
                                 y3="-2.30174"
                                 z3="0.257484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.420189"
                                 y3="-1.726701"
                                 z3="2.384793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.003888"
                                 y3="0.006237"
                                 z3="2.189264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.538701"
                                 y3="1.859433"
                                 z3="0.983951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.51061"
                                 y3="2.380928"
                                 z3="-0.410713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.319963"
                                 y3="1.718568"
                                 z3="1.043712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.72396"
                                 y3="-1.104675"
                                 z3="-1.37495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.579311"
                                 y3="0.105381"
                                 z3="-0.374912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.766812"
                                 y3="0.615725"
                                 z3="-1.889764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.967758"
                                 y3="-0.99477"
                                 z3="-1.034165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5525910 0.8773203 0.8372469</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= 4278 NPrTT= 21591 LenC2= 4159 LenP2D= 14865.</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= 136 RedAO= T EigKep= 1.95D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24.</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">-516.910023620295</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.994667117711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084643497416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.064765004368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070097886658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.541583735789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.523181268579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.090557748464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.548974012675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.146720326212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056162577748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147331506583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611180370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147406363123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074856540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147416190731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009827608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147419085234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002894503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524599407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105514173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524900900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524833196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524908572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524911914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524912044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524912073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.147524912083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-517.147524912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.145666384850e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.514645718526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.288256874940e+02</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=44760412.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76218 IEndB=       76218 NGot=  2818572288 MDV=  2775097485</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775097485 LenY=  2775078548</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=   9316 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 2818571908 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=44691270.</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= 9316 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.05D+02 3.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 2.79D+01 1.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 1.51D-01 3.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 7.88D-05 8.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 8.44D-09 2.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.25D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 5.63D-16 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 329 with 75 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 93.29 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">100.879 1.244 92.801 4.829 2.368 86.179</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">152.847 14.963 167.808 9.300 14.263 146.193</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">PT648.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T12:41:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.78936 -18.76490 -14.02926 -10.01508 -9.97008 -9.95781 -9.95397 -9.92324 -9.91589 -9.88886 -9.88838 -0.96027 -0.93595 -0.84931 -0.75284 -0.73620 -0.65852 -0.62858 -0.61130 -0.57682 -0.52897 -0.48082 -0.46017 -0.43658 -0.42307 -0.41040 -0.40189 -0.38159 -0.36677 -0.34892 -0.34491 -0.34061 -0.33481 -0.33165 -0.31781 -0.31184 -0.30915 -0.29965 -0.28876 -0.26260 -0.25148 -0.21324</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.04528 -0.02519 0.03218 0.04833 0.06486 0.08800 0.09367 0.10693 0.10953 0.11507 0.12557 0.12920 0.14135 0.14680 0.15688 0.16311 0.16881 0.17854 0.18435 0.19312 0.19932 0.20297 0.21307 0.23255 0.24044 0.25352 0.27479 0.28180 0.29304 0.31148 0.31510 0.33236 0.34298 0.34918 0.36398 0.36580 0.37708 0.38579 0.39795 0.40408 0.42727 0.45257 0.47365 0.48797 0.49033 0.51145 0.53679 0.54745 0.55836 0.62792 0.64287 0.67487 0.69086 0.73732 0.77699 0.81396 0.83813 0.85446 0.87673 0.90487 0.93281 0.94454 0.96396 0.97111 0.97872 1.01748 1.07417 1.08889 1.09926 1.10486 1.12411 1.14684 1.15630 1.18567 1.20379 1.21830 1.26471 1.27903 1.36492 1.36764 1.46785 1.69351 1.78717 22.40390 22.50738 22.54178 22.59295 22.62502 22.64086 22.65437 22.66694 31.48419 41.51300 41.56904</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.266887 -0.432180 -0.003366 0.343341 -0.506428 0.255630 -0.450948 -0.342908 -0.715215 -0.729792 -0.227695 0.238029 0.245952 0.210550 0.243938 0.225017 0.206812 0.240303 0.218110 0.232508 0.230642 0.231324 0.207875 0.345387</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.266887 -0.086793 -0.003366 0.343341 -0.022447 0.255630 0.003541 0.088921 -0.024293 -0.059951 -0.227695</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32854730e-01 -7.76942075e-01 4.23817973e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.00879407e+02 1.24382303e+00 9.28009778e+01 4.82934283e+00 2.36844968e+00 8.61790273e+01</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">-23.3538 -7.7539 0.0005 0.0010 0.0010 1.9002 90.3895 109.8987 164.9226</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">90.3816 109.8628 164.8850 175.3076 191.0378 219.0782 270.2885 272.3800 312.9442 317.2468 328.0063 360.2652 386.0401 416.1105 451.9807 474.7915 547.1273 577.8807 616.2499 684.0236 717.4844 823.2644 853.6543 896.2094 909.9709 924.3957 951.3151 973.8137 995.7671 1017.9437 1038.3522 1075.4773 1101.1226 1159.6264 1189.3777 1215.3531 1227.4118 1239.6542 1285.5516 1305.6307 1326.6083 1330.7592 1360.0938 1380.2821 1397.5916 1439.8201 1450.3677 1459.5532 1463.8719 1467.7578 1479.6488 1488.1253 2174.3972 2965.5134 2991.7219 2994.9929 2997.3245 3013.3748 3068.2825 3079.6647 3081.7131 3086.8057 3095.5036 3097.9902 3102.0076 3534.6722</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.3476 4.1132 1.2237 2.8101 3.5789 1.1572 2.6463 2.2484 2.5562 2.8716 1.2547 4.6775 2.9315 2.5688 3.1054 2.8046 3.7778 4.7995 5.2160 3.1908 3.9588 2.7562 1.9511 2.3608 2.1516 1.5254 2.3908 2.4454 1.8632 1.5738 3.5612 1.7563 2.2995 1.5894 1.8855 1.8205 2.0331 1.7322 1.6199 1.4251 1.5043 1.6566 1.2660 1.2352 1.2074 1.0783 1.0712 1.0768 1.0635 1.0577 1.0652 1.0537 12.6564 1.0680 1.0356 1.0370 1.0605 1.0597 1.1010 1.1025 1.0975 1.0990 1.0992 1.1004 1.0993 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0209 0.0293 0.0196 0.0509 0.0770 0.0327 0.1139 0.0983 0.1475 0.1703 0.0795 0.3577 0.2574 0.2621 0.3738 0.3725 0.6663 0.9443 1.1671 0.8796 1.2007 1.1006 0.8377 1.1172 1.0497 0.7680 1.2748 1.3663 1.0885 0.9608 2.2622 1.1969 1.6427 1.2593 1.5715 1.5844 1.8047 1.5684 1.5773 1.4314 1.5598 1.7285 1.3799 1.3865 1.3895 1.3171 1.3276 1.3515 1.3427 1.3425 1.3740 1.3748 35.2564 5.5336 5.4612 5.4806 5.6133 5.6694 6.1072 6.1606 6.1408 6.1699 6.2055 6.2223 6.2322 7.8481</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">3.2305 3.5221 0.4609 1.9522 4.3510 1.4819 7.8249 8.4615 2.9024 12.2674 114.5029 2.4775 14.8494 1.8389 9.2669 2.5859 11.0480 4.3385 1.9848 1.4910 20.4758 9.3036 1.9674 15.5245 12.9422 2.1200 12.6686 38.2783 12.7499 9.7841 74.3201 9.8238 4.0819 31.0420 48.7364 15.8937 26.1073 19.3282 35.4441 9.9547 32.4206 12.0931 2.0949 26.5651 20.6226 10.2819 2.0062 3.5448 3.7752 13.2211 6.4660 15.8197 2.1045 43.0270 18.9110 20.4460 22.3376 9.1627 20.2655 3.1475 32.0372 6.5825 38.8912 19.1512 35.1948 6.7363</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="-1.935293"
                        y3="0.976431"
                        z3="-1.445255"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.35753"
                        y3="-1.650757"
                        z3="0.712092"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.463458"
                        y3="-0.316601"
                        z3="-0.23626"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.241814"
                        y3="0.022056"
                        z3="-1.14303"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.054178"
                        y3="0.419382"
                        z3="-0.391707"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.734119"
                        y3="1.480634"
                        z3="0.694722"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.426343"
                        y3="1.010932"
                        z3="1.594501"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.365887"
                        y3="-1.705433"
                        z3="0.437244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.756649"
                        y3="-0.215887"
                        z3="-1.06416"/>
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                        id="a11"
                        x3="-1.748703"
                        y3="-0.747661"
                        z3="0.223535"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.028118"
                        y3="-0.819807"
                        z3="-1.824789"/>
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                        id="a13"
                        x3="0.49426"
                        y3="0.901494"
                        z3="-1.763711"/>
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                        id="a14"
                        x3="-1.630645"
                        y3="1.698946"
                        z3="1.306909"/>
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                        id="a15"
                        x3="-0.435883"
                        y3="2.40359"
                        z3="0.164224"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.717667"
                        y3="1.80895"
                        z3="2.29663"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.132109"
                        y3="0.118001"
                        z3="2.185163"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.461435"
                        y3="-1.828504"
                        z3="1.055649"/>
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                        id="a19"
                        x3="1.350637"
                        y3="-2.501569"
                        z3="-0.329254"/>
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                        id="a20"
                        x3="2.248806"
                        y3="-1.859341"
                        z3="1.081406"/>
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                        id="a21"
                        x3="2.875741"
                        y3="0.804674"
                        z3="-1.466891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.629802"
                        y3="-0.438869"
                        z3="-0.427214"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.741993"
                        y3="-0.932232"
                        z3="-1.904972"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.792111"
                        y3="1.264312"
                        z3="-1.033237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO2/c1-7(2)5-8(10,6-9)3-4-11-7/h10H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,11,4,6,3,2,1/E:(1,2)/CRV:6.2,9.1/rA:24OON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s7;s4;s4;s3s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
