<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020465</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-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">#popt=(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="-0.6651"
                        y3="1.2224"
                        z3="-0.2456"/>
                  <atom elementType="O" id="a2" x3="1.9813" y3="0.9040" z3="0.4445"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.9771"
                        y3="-1.2818"
                        z3="-0.2745"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1735"
                        y3="-0.0814"
                        z3="0.0642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0587"
                        y3="0.1053"
                        z3="-0.7389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1644"
                        y3="-0.4224"
                        z3="1.5080"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4379"
                        y3="-0.4138"
                        z3="-0.6349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4237"
                        y3="-0.0323"
                        z3="-0.1227"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0174"
                        y3="-0.0811"
                        z3="-1.8063"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.2918"
                        y3="-0.0149"
                        z3="2.0290"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.0531"
                        y3="-0.0248"
                        z3="2.0098"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1559"
                        y3="-1.5089"
                        z3="1.6433"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.6114"
                        y3="-1.4950"
                        z3="-0.6206"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.2919"
                        y3="0.0742"
                        z3="-0.1527"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4284"
                        y3="-0.0947"
                        z3="-1.6832"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8983"
                        y3="-1.4941"
                        z3="0.0941"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4919"
                        y3="-2.0335"
                        z3="-0.7538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.059</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/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/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-28359.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=000020465.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000020465</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">4 5 8 8 16 17 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4333 1.4196 1.2285 1.375 1.0147 1.015 1.4826 1.4836 1.4825 1.5039 1.0843 1.095 1.0953 1.0949 1.0951 1.0954 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">8 8 16 1 1 5 5 6 1 1 4 4 8 4 4 4 10 10 11 4 4 4 13 13 14 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">16 17 17 6 7 6 7 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">121.0268 122.1916 116.7815 114.662 113.8625 123.4364 118.7908 114.3692 113.1033 117.2536 121.3897 118.6798 114.9711 112.4833 110.9436 110.389 107.0688 107.7169 108.0532 110.5068 110.9426 112.2357 108.0931 107.5391 107.3455 124.1165 122.0985 113.7787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">16 16 17 17 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">8 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">2 5 2 5 8 9 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">0.4934 179.5988 -179.6278 -0.5224 -0.487 153.3404 -158.4666 -4.6392 -36.1627 83.7409 -156.5066 30.822 150.7256 -89.5219 -170.3228 -50.4192 69.3333 162.1609 -77.9602 42.1277 96.6003 -143.5207 -23.4328 -63.3103 56.5686 176.6566 -18.8805 161.9938 -85.7437 95.1306 119.5251 -59.6006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">87</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2211 NPrTT= 11221 LenC2= 2160 LenP2D= 8079.</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= 98 RedAO= T EigKep= 3.01D-03 NBF= 98</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 87</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="45">0.00225 0.00703 0.00988 0.01998 0.02078 0.02226 0.02890 0.03544 0.03926 0.05926 0.06008 0.06076 0.06156 0.12164 0.14659 0.15184 0.15986 0.16006 0.16014 0.16025 0.16097 0.16261 0.16417 0.17696 0.18816 0.23130 0.25450 0.26876 0.29027 0.29926 0.32128 0.34099 0.34145 0.34200 0.34242 0.34254 0.34343 0.34488 0.35219 0.36799 0.41136 0.45270 0.45378 0.50115 0.91965</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.02498081D-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">0.00287287 0.00000614 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000494 0.00000142 0.00000142</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="77">2.87368 2.83943 2.38967 2.62547 1.92731 1.92472 2.86857 2.86825 2.87720 2.86669 2.08266 2.07992 2.08841 2.09068 2.08989 2.08818 2.08547 2.06214 2.14081 2.07902 2.00925 1.98429 2.12041 2.04856 2.03295 2.04366 1.97323 2.15799 2.02860 2.00194 1.93355 1.91398 1.92425 1.90790 1.89869 1.88468 1.93062 1.92172 1.94267 1.88449 1.89804 1.88471 2.12760 2.17572 1.97977 0.00364 -3.12359 -3.08444 0.07152 0.03763 2.70038 -2.66686 -0.00410 -0.71116 1.39635 -2.81388 0.47567 2.58318 -1.62706 -3.09935 -0.99184 1.08111 2.79903 -1.40264 0.68682 1.64104 -2.56064 -0.47117 -1.08545 0.99606 3.08552 0.62976 -2.52666 -0.61014 2.51663 3.00375 -0.15267</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="77">-0.00005 0.00023 0.00009 0.00010 0.00001 -0.00002 0.00026 0.00014 0.00009 0.00000 -0.00006 -0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00005 -0.00004 0.00005 0.00013 -0.00010 -0.00005 0.00002 0.00005 0.00022 -0.00011 -0.00008 0.00002 -0.00001 -0.00006 -0.00001 0.00005 0.00002 -0.00005 -0.00001 -0.00005 0.00003 0.00006 0.00003 -0.00014 0.00015 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00007 -0.00003 -0.00004 -0.00006 0.00004 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00003 0.00002 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="77">-0.00079 0.00005 0.00001 0.00012 0.00002 -0.00004 0.00026 0.00019 0.00038 0.00023 -0.00018 -0.00002 0.00002 -0.00003 -0.00011 0.00003 -0.00002 0.00005 -0.00013 0.00011 0.00045 0.00014 -0.00012 0.00018 -0.00035 -0.00037 0.00048 -0.00015 0.00035 -0.00005 0.00005 -0.00021 -0.00016 0.00002 0.00025 0.00005 -0.00028 0.00007 -0.00016 0.00009 0.00026 0.00004 -0.00015 0.00019 -0.00004 -0.00105 0.00070 -0.00177 -0.00003 -0.00130 -0.00096 -0.00049 -0.00014 -0.00026 -0.00034 -0.00050 0.00007 -0.00001 -0.00017 -0.00061 -0.00069 -0.00085 -0.00098 -0.00100 -0.00101 -0.00122 -0.00124 -0.00125 -0.00050 -0.00052 -0.00052 -0.00410 -0.00590 -0.00338 -0.00518 -0.00381 -0.00561</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="77">-0.00046 0.00102 0.00011 0.00024 -0.00003 0.00002 0.00046 0.00041 0.00031 -0.00030 -0.00008 -0.00005 0.00002 -0.00005 -0.00001 -0.00004 -0.00004 -0.00048 0.00015 0.00035 -0.00008 0.00066 0.00023 -0.00056 -0.00014 0.00009 -0.00054 0.00030 0.00014 0.00005 0.00007 -0.00017 -0.00032 -0.00014 0.00059 -0.00002 -0.00016 -0.00024 -0.00034 0.00018 0.00042 0.00016 -0.00033 0.00049 -0.00015 0.00078 -0.00012 0.00026 -0.00064 -0.00027 0.00090 0.00097 0.00215 -0.00150 -0.00174 -0.00207 -0.00099 -0.00123 -0.00156 -0.00233 -0.00257 -0.00290 -0.00263 -0.00266 -0.00283 -0.00321 -0.00324 -0.00341 -0.00212 -0.00215 -0.00232 0.00021 0.00113 0.00067 0.00159 -0.00051 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="77">-0.00125 0.00106 0.00013 0.00036 -0.00001 -0.00003 0.00072 0.00060 0.00069 -0.00007 -0.00026 -0.00007 0.00004 -0.00007 -0.00012 -0.00001 -0.00006 -0.00043 0.00002 0.00047 0.00037 0.00080 0.00011 -0.00038 -0.00049 -0.00029 -0.00006 0.00015 0.00049 0.00000 0.00012 -0.00038 -0.00048 -0.00012 0.00084 0.00003 -0.00044 -0.00017 -0.00049 0.00027 0.00068 0.00021 -0.00049 0.00067 -0.00020 -0.00027 0.00058 -0.00151 -0.00066 -0.00157 -0.00005 0.00049 0.00201 -0.00176 -0.00208 -0.00257 -0.00092 -0.00124 -0.00173 -0.00294 -0.00326 -0.00375 -0.00361 -0.00367 -0.00384 -0.00443 -0.00448 -0.00466 -0.00262 -0.00268 -0.00285 -0.00389 -0.00477 -0.00270 -0.00359 -0.00432 -0.00521</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="77">2.87243 2.84050 2.38979 2.62583 1.92730 1.92469 2.86929 2.86884 2.87789 2.86662 2.08241 2.07985 2.08846 2.09061 2.08978 2.08818 2.08541 2.06171 2.14083 2.07948 2.00961 1.98509 2.12051 2.04818 2.03246 2.04338 1.97317 2.15814 2.02909 2.00194 1.93368 1.91360 1.92377 1.90778 1.89952 1.88471 1.93018 1.92155 1.94217 1.88475 1.89872 1.88491 2.12711 2.17639 1.97957 0.00337 -3.12301 -3.08595 0.07085 0.03605 2.70033 -2.66637 -0.00209 -0.71292 1.39427 -2.81645 0.47475 2.58194 -1.62879 -3.10229 -0.99510 1.07736 2.79542 -1.40631 0.68298 1.63661 -2.56512 -0.47583 -1.08807 0.99338 3.08268 0.62587 -2.53143 -0.61284 2.51304 2.99943 -0.15787</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">0.000256 0.000070 0.009444 0.002873</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">-1.497563e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">4 5 8 8 16 17 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.5207 1.5026 1.2646 1.3893 1.0199 1.0185 1.518 1.5178 1.5225 1.517 1.1021 1.1006 1.1051 1.1063 1.1059 1.105 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">8 8 16 1 1 5 5 6 1 1 4 4 8 4 4 4 10 10 11 4 4 4 13 13 14 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">16 17 17 6 7 6 7 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">118.1518 122.6595 119.119 115.1213 113.6912 121.4903 117.3736 116.4794 117.0932 113.0578 123.6438 116.2304 114.7029 110.7844 109.6632 110.2514 109.3148 108.7867 107.9844 110.6164 110.1067 111.3066 107.9731 108.7497 107.9858 121.9027 124.6593 113.4324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">16 16 17 17 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">8 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">2 5 2 5 8 9 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">0.2085 -178.9687 -176.7251 4.0977 2.1558 154.7205 -152.7997 -0.235 -40.7465 80.0049 -161.2237 27.2538 148.0052 -93.2234 -177.5795 -56.8281 61.9433 160.3729 -80.3653 39.3522 94.0245 -146.7137 -26.9962 -62.1918 57.0701 176.7875 36.0823 -144.7669 -34.9584 144.1923 172.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6651"
                                 y3="1.2224"
                                 z3="-0.2456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.9813" y3="0.9040" z3="0.4445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.9771"
                                 y3="-1.2818"
                                 z3="-0.2745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1735"
                                 y3="-0.0814"
                                 z3="0.0642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0587"
                                 y3="0.1053"
                                 z3="-0.7389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1644"
                                 y3="-0.4224"
                                 z3="1.5080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4379"
                                 y3="-0.4138"
                                 z3="-0.6349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4237"
                                 y3="-0.0323"
                                 z3="-0.1227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.0174"
                                 y3="-0.0811"
                                 z3="-1.8063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.2918"
                                 y3="-0.0149"
                                 z3="2.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.0531"
                                 y3="-0.0248"
                                 z3="2.0098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.1559"
                                 y3="-1.5089"
                                 z3="1.6433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.6114"
                                 y3="-1.4950"
                                 z3="-0.6206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.2919"
                                 y3="0.0742"
                                 z3="-0.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.4284"
                                 y3="-0.0947"
                                 z3="-1.6832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.8983"
                                 y3="-1.4941"
                                 z3="0.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4919"
                                 y3="-2.0335"
                                 z3="-0.7538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.059</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.599638"
                                 y3="1.189062"
                                 z3="-0.418573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.721205"
                                 y3="0.104501"
                                 z3="1.190422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.282575"
                                 y3="-1.135381"
                                 z3="-0.689441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.252308"
                                 y3="-0.069427"
                                 z3="0.131614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.064631"
                                 y3="-0.143605"
                                 z3="-0.619673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.307286"
                                 y3="-0.157524"
                                 z3="1.645869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.510601"
                                 y3="-0.484089"
                                 z3="-0.618658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.406526"
                                 y3="-0.355572"
                                 z3="0.055338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.011767"
                                 y3="-0.499433"
                                 z3="-1.661408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.368221"
                                 y3="0.203246"
                                 z3="2.092437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.149034"
                                 y3="0.450942"
                                 z3="2.02345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.473399"
                                 y3="-1.204407"
                                 z3="1.96278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.743579"
                                 y3="-1.548577"
                                 z3="-0.429836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.371805"
                                 y3="0.118982"
                                 z3="-0.278511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.397188"
                                 y3="-0.333247"
                                 z3="-1.705984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.201358"
                                 y3="-1.336983"
                                 z3="-0.295271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.059998"
                                 y3="-1.471288"
                                 z3="-1.624855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.059</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.025137 0.000000 3.712622 2.320847 0.000000 1.520683 3.161188 3.782300 0.000000 1.502563 2.466219 2.430590 1.517980 0.000000 2.564367 3.073735 4.392833 1.517811 2.648590 0.000000 2.547793 4.639762 4.837741 1.522549 2.597643 2.585091 0.000000 2.575885 1.264557 1.389338 2.675275 1.516988 3.151791 3.976767 0.000000 2.183912 3.379327 2.550631 2.235559 1.102098 3.576994 2.729452 2.216589 0.000000 2.707500 2.277956 4.069089 2.168130 2.768249 1.100646 3.523103 2.758944 3.837903 0.000000 2.984782 3.974004 5.432804 2.157299 3.498555 1.105141 2.825906 4.143179 4.376123 1.799280 0.000000 3.487548 3.537693 4.598520 2.165694 3.187460 1.106341 2.873755 3.557081 3.979629 1.794357 1.788950 0.000000 3.477251 5.029135 5.049788 2.174167 3.145795 2.882103 1.105923 4.345346 3.195216 3.882406 3.220275 2.730645 0.000000 2.974827 5.300634 5.806402 2.167018 3.463298 2.835830 1.105019 4.813429 3.707209 3.827534 2.627621 3.221597 1.788385 0.000000 2.684407 5.053905 4.855612 2.181082 2.697516 3.528978 1.103583 4.191777 2.415093 4.339647 3.819059 3.882285 1.795986 1.786635 0.000000 4.565488 2.544801 1.019890 4.650169 3.371713 5.048467 5.784331 2.075456 3.569497 4.562384 6.099167 5.193239 5.950223 6.732502 5.860147 0.000000 3.950474 3.244022 1.018516 4.002721 2.598966 4.874650 4.783029 2.120117 2.267397 4.745374 5.892456 5.042544 4.950595 5.817738 4.600894 1.757423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5602168 1.4002550 1.2242463</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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2211 NPrTT= 11221 LenC2= 2158 LenP2D= 7991.</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= 98 RedAO= T EigKep= 3.53D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17.</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">-400.359035533505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.275279057234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083756476271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.505153588774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229874531539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.512002628388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006849039615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.570905423161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058902794773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.588091295249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017185872088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589330369866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001239074617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589404753595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074383729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589409506566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004752971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506429660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096923094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506542838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506520862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506569008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506575503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506575623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506575649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.589506575646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-400.589506576</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">3.994681784081e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.718450481971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.278133396325e+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=12750892.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48768 IEndB=       48768 NGot=  4160749568 MDV=  4148932275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4148932275 LenY=  4148922230</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=   4851 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">-5.00037808e-01 -2.21177357e+00 -5.25821144e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008153433 0.070388101 -0.005040235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024975511 0.031745768 0.024341905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137295 -0.014239229 -0.002509004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020753230 -0.018742143 0.011141439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027589257 -0.023234581 -0.007613372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008084777 -0.008665399 0.017524795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015001177 -0.008997268 -0.013009946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011762677 -0.023192014 -0.017305616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001509498 -0.001101668 -0.011407374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005156234 0.002446125 0.000873420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005535936 0.002222495 0.001292482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001335692 -0.007481429 0.002673141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003324421 -0.007227898 0.000378787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004540206 0.002499020 0.003268599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000833014 0.002307255 -0.005021966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004999380 0.003120276 0.002227282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859198 -0.001847411 -0.001814338</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070388101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015417621</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-400.605977387854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606065598392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088210538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606064132302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001466090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606066211034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002078732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107011502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040800468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606106773013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107110762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107112127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107120081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107120342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107120366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606107120371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-400.606107120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.987530752824e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.698717938792e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.185037891179e+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=12749098.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48768 IEndB=       48768 NGot=  4160749568 MDV=  4148932275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4148932275 LenY=  4148922230</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=   4851 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="98">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.987530752824D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT575.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T20:26:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.242501 -0.203180 -0.610913 0.398815 -0.287048 -0.743729 -0.744825 0.161577 0.245872 0.262664 0.225962 0.207814 0.211101 0.232883 0.236122 0.335252 0.314133</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.13276 0.85890 0.97868 0.97751 1.09103 0.93395 1.27553 0.32657 0.28680 0.42131 1.13253 0.85918 0.97517 0.85437 1.26385 1.08058 1.03170 0.43690 0.37594 0.24394 1.15915 0.83129 0.82700 0.72890 1.00831 1.11392 1.01278 0.26646 0.43647 0.23992 1.17453 0.81395 0.76985 0.42326 0.86195 0.72575 0.90881 -0.04296 0.04803 -0.06643 1.17438 0.81402 0.75748 0.59817 0.88703 0.75755 0.93836 0.06166 0.10227 0.16794 1.17419 0.81430 0.72454 0.71560 0.95941 0.92414 0.85125 0.24353 0.20480 0.12295 1.17423 0.81431 0.72776 0.70135 0.88622 0.92238 0.91443 0.15967 0.21793 0.20855 1.17458 0.81414 0.79572 0.22105 0.87166 0.76325 0.83674 0.10764 0.11648 0.04348 0.51597 0.29132 0.50095 0.20316 0.50813 0.27426 0.50659 0.28991 0.50698 0.27707 0.50738 0.26063 0.50964 0.25890 0.48708 0.17407 0.49298 0.19176</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.283047 -0.254145 -0.624216 0.383281 -0.258855 -0.734710 -0.726827 0.255265 0.192711 0.295898 0.217615 0.203507 0.215953 0.231986 0.231465 0.338857 0.315260</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">-1.84672863e-01 -1.61518839e+00 -1.12707135e+00</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">-0.4694 -4.1054 -2.8647</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0281</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.6069 -49.4899 -47.1174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0188 -7.3574 3.0855</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1312 -3.7518 -1.3793 -4.0188 -7.3574 3.0855</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.9425 19.9216 -22.0366 12.0539 -7.1764 -14.7472 2.6781 3.0438 -5.1098 2.7464</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-755.7463 -182.7509 -299.1449 -24.4693 -18.4578 35.9131 -10.1763 -6.3843 -3.4476 -150.4940 -198.6937 -74.9759 7.0408 -8.2930 2.1656</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">-400.6061071</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.343E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.196E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8148927,-2.7893991,-1.0254935,-2.9878689,-5.4700626,2.2940035</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H9N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1846729 -1.6151884 -1.1270713</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5996382"
                        y3="1.18906203"
                        z3="-0.41857282">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000185175 0.000189513 0.000132163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000137067 -0.000013152 0.000064529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000111889 -0.000092541 -0.000092819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036741 0.000220940 -0.000099613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000331792 -0.000464219 -0.000146200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026153 -0.000008948 0.000208895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000145918 -0.000149300 -0.000082447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000189408 0.000129998 -0.000099448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000961 0.000061765 0.000041542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030362 0.000004252 -0.000012196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000607 0.000023406 0.000001363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000052453 0.000013098 -0.000050248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000048165 0.000017055 0.000011678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003038 -0.000014279 0.000038270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017697 0.000062357 0.000026699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009069 0.000013457 0.000038144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000028244 0.000006597 0.000019688</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.72120508"
                        y3="0.10450094"
                        z3="1.1904222"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2825754"
                        y3="-1.13538081"
                        z3="-0.68944114"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.25230834"
                        y3="-0.06942673"
                        z3="0.13161432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06463067"
                        y3="-0.14360504"
                        z3="-0.61967253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.30728599"
                        y3="-0.15752385"
                        z3="1.64586888"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.51060135"
                        y3="-0.48408944"
                        z3="-0.61865771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.40652596"
                        y3="-0.35557215"
                        z3="0.05533835"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.01176729"
                        y3="-0.49943268"
                        z3="-1.66140818"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.36822078"
                        y3="0.2032461"
                        z3="2.09243679"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.14903379"
                        y3="0.45094163"
                        z3="2.02344957"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4733994"
                        y3="-1.20440685"
                        z3="1.96278026"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.7435792"
                        y3="-1.54857696"
                        z3="-0.42983647"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.37180482"
                        y3="0.1189819"
                        z3="-0.27851141"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.39718839"
                        y3="-0.33324668"
                        z3="-1.70598418"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.20135806"
                        y3="-1.33698336"
                        z3="-0.29527075"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.05999778"
                        y3="-1.47128805"
                        z3="-1.62485519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.059</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020465</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H9NO2)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.59964"
                        y3="1.18906"
                        z3="-0.41857"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.72121"
                        y3="0.1045"
                        z3="1.19042"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.28258"
                        y3="-1.13538"
                        z3="-0.68944"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.25231"
                        y3="-0.06943"
                        z3="0.13161"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06463"
                        y3="-0.14361"
                        z3="-0.61967"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.30729"
                        y3="-0.15752"
                        z3="1.64587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5106"
                        y3="-0.48409"
                        z3="-0.61866"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.40653"
                        y3="-0.35557"
                        z3="0.05534"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.01177"
                        y3="-0.49943"
                        z3="-1.66141"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.36822"
                        y3="0.20325"
                        z3="2.09244"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.14903"
                        y3="0.45094"
                        z3="2.02345"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4734"
                        y3="-1.20441"
                        z3="1.96278"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.74358"
                        y3="-1.54858"
                        z3="-0.42984"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.37181"
                        y3="0.11898"
                        z3="-0.27851"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.39719"
                        y3="-0.33325"
                        z3="-1.70598"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.20136"
                        y3="-1.33698"
                        z3="-0.29527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0600"
                        y3="-1.47129"
                        z3="-1.62486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.059</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/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/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-23713.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=000020465-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=31GB</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">000020465</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000466 0.000126 0.035496 0.013765</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.082581e-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">380.8549778683</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.599638"
                                 y3="1.189062"
                                 z3="-0.418573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.721205"
                                 y3="0.104501"
                                 z3="1.190422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.282575"
                                 y3="-1.135381"
                                 z3="-0.689441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.252308"
                                 y3="-0.069427"
                                 z3="0.131614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.064631"
                                 y3="-0.143605"
                                 z3="-0.619673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.307286"
                                 y3="-0.157524"
                                 z3="1.645869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.510601"
                                 y3="-0.484089"
                                 z3="-0.618658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.406526"
                                 y3="-0.355572"
                                 z3="0.055338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.011767"
                                 y3="-0.499433"
                                 z3="-1.661408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.368221"
                                 y3="0.203246"
                                 z3="2.092437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.149034"
                                 y3="0.450942"
                                 z3="2.02345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.473399"
                                 y3="-1.204407"
                                 z3="1.96278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.743579"
                                 y3="-1.548577"
                                 z3="-0.429836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.371805"
                                 y3="0.118982"
                                 z3="-0.278511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.397188"
                                 y3="-0.333247"
                                 z3="-1.705984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.201358"
                                 y3="-1.336983"
                                 z3="-0.295271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.059998"
                                 y3="-1.471288"
                                 z3="-1.624855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.059</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.025136 0.000000 3.712621 2.320847 0.000000 1.520684 3.161187 3.782299 0.000000 1.502563 2.466219 2.430589 1.517980 0.000000 2.564367 3.073735 4.392833 1.517812 2.648590 0.000000 2.547793 4.639762 4.837740 1.522548 2.597643 2.585091 0.000000 2.575884 1.264558 1.389338 2.675275 1.516988 3.151791 3.976766 0.000000 2.183912 3.379327 2.550631 2.235558 1.102098 3.576994 2.729451 2.216589 0.000000 2.707500 2.277956 4.069089 2.168130 2.768250 1.100646 3.523103 2.758945 3.837903 0.000000 2.984782 3.974004 5.432804 2.157300 3.498557 1.105142 2.825907 4.143180 4.376123 1.799280 0.000000 3.487548 3.537693 4.598519 2.165694 3.187460 1.106341 2.873755 3.557081 3.979629 1.794357 1.788950 0.000000 3.477251 5.029135 5.049787 2.174167 3.145795 2.882103 1.105924 4.345345 3.195216 3.882405 3.220275 2.730645 0.000000 2.974827 5.300634 5.806402 2.167018 3.463298 2.835830 1.105019 4.813430 3.707209 3.827533 2.627621 3.221597 1.788385 0.000000 2.684406 5.053905 4.855611 2.181082 2.697515 3.528978 1.103582 4.191777 2.415092 4.339647 3.819059 3.882285 1.795986 1.786636 0.000000 4.565488 2.544801 1.019890 4.650169 3.371712 5.048467 5.784331 2.075456 3.569497 4.562384 6.099167 5.193238 5.950223 6.732502 5.860146 0.000000 3.950474 3.244022 1.018515 4.002720 2.598966 4.874650 4.783029 2.120117 2.267397 4.745374 5.892457 5.042543 4.950596 5.817739 4.600894 1.757423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H9NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.688898"
                                 y3="-0.222153"
                                 z3="1.363185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.70052"
                                 y3="1.24319"
                                 z3="0.225248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.470458"
                                 y3="-0.825782"
                                 z3="-0.490906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.193882"
                                 y3="0.003071"
                                 z3="-0.053411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.144005"
                                 y3="-0.669559"
                                 z3="0.195368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.283075"
                                 y3="1.456298"
                                 z3="-0.482279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.366518"
                                 y3="-0.890301"
                                 z3="-0.434151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.480887"
                                 y3="0.01912"
                                 z3="-0.003928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.167996"
                                 y3="-1.764995"
                                 z3="0.076779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.410982"
                                 y3="2.023709"
                                 z3="-0.123227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.205908"
                                 y3="1.908134"
                                 z3="-0.075385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.325263"
                                 y3="1.528106"
                                 z3="-1.58548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.46891"
                                 y3="-0.950967"
                                 z3="-1.533652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.30683"
                                 y3="-0.477231"
                                 z3="-0.026408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.240214"
                                 y3="-1.910534"
                                 z3="-0.03282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.394992"
                                 y3="-0.432784"
                                 z3="-0.666878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.320442"
                                 y3="-1.823026"
                                 z3="-0.633642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.059</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO2/c1-5(2)3(8-5)4(6)7/h3H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/E:(1,2)/CRV:4.3,7.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s1;s1s4;s4;s4;s2s3s5;s5;s6;s6;s6;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5602166 1.4002553 1.2242465</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= 2211 NPrTT= 11221 LenC2= 2158 LenP2D= 7991.</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= 98 RedAO= T EigKep= 3.53D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 97 98 98 98 98 MxSgAt= 17 MxSgA2= 17.</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">-400.384682775511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.441333026781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056650251271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.480211061450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038878034668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.199318261337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.280892800113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.588676191530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389357930194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.603417678783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014741487253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.605906120159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002488441375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606047529660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141409501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606053777207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006247548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606054980328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001203121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067282816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012302488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067334951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067340880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067366839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067375541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067375604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067375620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-400.606067375624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-400.606067376</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">3.987533091333e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.698718386335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.185040319573e+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=12749262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48932 IEndB=       48932 NGot=  4160749568 MDV=  4148932111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4148932111 LenY=  4148922066</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=   4851 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 4160749296 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=12744336.</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= 4851 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 8.84D+01 5.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 5.28D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 8.62D-02 3.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 4.38D-05 8.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 2.48D-09 6.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 1.32D-13 4.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 235 with 54 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 66.73 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">82.190 5.530 67.502 1.186 2.353 50.494</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">120.972 13.003 125.928 5.974 11.817 93.116</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">PT227.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T20:27:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-18.77374 -18.73965 -14.03259 -10.01439 -9.97218 -9.96465 -9.89943 -9.88332 -0.97077 -0.94665 -0.83680 -0.70153 -0.64678 -0.63256 -0.54703 -0.51607 -0.48365 -0.46024 -0.41766 -0.39543 -0.37812 -0.37416 -0.35706 -0.34819 -0.34017 -0.31926 -0.31301 -0.26192 -0.23799 -0.22067 -0.20600</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.04899 0.03901 0.05236 0.07067 0.08969 0.10004 0.11677 0.12548 0.13746 0.13847 0.16853 0.17653 0.18557 0.19422 0.20476 0.21157 0.24037 0.24968 0.27361 0.29241 0.30729 0.32460 0.34148 0.35917 0.37513 0.37722 0.39002 0.40657 0.42415 0.43632 0.47363 0.49482 0.50768 0.52677 0.60000 0.61716 0.68382 0.71840 0.76657 0.80025 0.82341 0.84332 0.88404 0.89357 0.89982 0.94665 0.96992 1.02654 1.03571 1.06522 1.09185 1.12082 1.17380 1.18653 1.24775 1.28737 1.34646 1.61495 1.69203 22.33365 22.49880 22.60013 22.63551 22.64695 31.43376 41.49683 41.55150</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.283077 -0.254205 -0.624261 0.383450 -0.258898 -0.734638 -0.726884 0.255391 0.192704 0.295844 0.217575 0.203465 0.215957 0.231995 0.231475 0.338845 0.315261</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O O N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.283077 -0.254205 0.029845 0.383450 -0.066194 -0.017754 -0.047456 0.255391</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.48387639e-02 -1.45978932e+00 -1.33393908e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.21903924e+01 5.52960378e+00 6.75022423e+01 1.18561161e+00 2.35321105e+00 5.04935982e+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">-18.3757 -13.4354 -6.0726 -0.0009 -0.0009 0.0003 54.1703 138.5393 155.0667</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                     </module>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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                  </list>
               </property>
               <property>
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