<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.04019"
                        y3="1.17368"
                        z3="1.46204"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.60861"
                        y3="-1.73464"
                        z3="-0.98765"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.69183"
                        y3="-0.56355"
                        z3="0.10175"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.08434"
                        y3="-0.05943"
                        z3="-0.18296"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.8460"
                        y3="0.06884"
                        z3="1.14422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.75958"
                        y3="-1.09763"
                        z3="-1.09622"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.99445"
                        y3="1.30152"
                        z3="-0.88995"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21344"
                        y3="0.12449"
                        z3="0.89012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.58053"
                        y3="-0.53409"
                        z3="1.07029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2228"
                        y3="-1.05144"
                        z3="-0.19595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.66099"
                        y3="-0.68987"
                        z3="-0.39691"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.89796"
                        y3="-0.88303"
                        z3="1.68115"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.86858"
                        y3="0.42198"
                        z3="0.9852"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.34828"
                        y3="0.79192"
                        z3="1.81122"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.23008"
                        y3="-1.21805"
                        z3="-2.04833"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.78364"
                        y3="-0.78942"
                        z3="-1.33687"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.8248"
                        y3="-2.08328"
                        z3="-0.62201"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.48816"
                        y3="2.04093"
                        z3="-0.24861"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.43076"
                        y3="1.24239"
                        z3="-1.82575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.98703"
                        y3="1.69801"
                        z3="-1.12133"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.37934"
                        y3="-1.39243"
                        z3="-0.42161"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.47271"
                        y3="-1.37493"
                        z3="1.79206"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.23081"
                        y3="0.20183"
                        z3="1.59483"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.07285"
                        y3="-1.17209"
                        z3="-1.29784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.29059"
                        y3="-0.98864"
                        z3="0.45167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.78861"
                        y3="0.39554"
                        z3="-0.52644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C8H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/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-32470.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=000257712.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 10 4 8 21 5 6 7 12 13 14 15 16 17 18 19 20 9 10 22 23 11 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2216 1.2128 1.5081 1.3836 1.0289 1.5356 1.5388 1.5363 1.0941 1.0935 1.1025 1.0961 1.0962 1.0957 1.102 1.0941 1.0936 1.5281 1.5111 1.1134 1.1134 1.4965 1.1017 1.0981 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 8 3 3 3 5 5 6 4 4 4 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 3 8 8 8 10 10 22 2 2 9 10 10 10 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">8 21 21 5 6 7 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 9 9 10 22 23 22 23 23 9 11 11 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">123.057 116.9818 119.4545 108.8295 106.96 109.2076 110.5884 110.6564 110.5023 112.0267 111.4163 110.7174 107.934 107.1662 107.3587 112.19 110.5202 112.0967 106.9476 107.8097 106.9974 110.6992 112.0795 111.4351 107.2984 107.2697 107.8339 123.9196 120.0466 115.9887 115.4037 108.3775 107.0496 109.015 111.8903 104.4975 121.6433 122.3542 115.9939 111.3046 112.4273 111.441 107.3677 106.9825 107.0264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 8 8 21 21 21 4 4 21 21 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 1 3 3 3 8 8 22 22 23 23 2 2 2 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 3 3 3 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 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 6 7 5 6 7 1 9 1 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 22 23 10 22 23 2 11 2 11 2 11 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">60.9221 -179.5778 -59.9738 -127.3017 -7.8016 111.8024 -2.523 179.9276 -174.1051 8.3455 58.3295 179.3594 -61.2354 -58.8848 62.145 -178.4498 178.3317 -60.6384 58.7668 61.0302 -179.7074 -60.4434 179.3901 -61.3475 57.9165 -57.7368 61.5256 -179.2104 61.1608 -58.5945 -179.5458 -58.6147 -178.37 60.6787 178.5518 58.7966 -62.1548 135.7202 -101.7424 10.4552 -46.6289 75.9085 -171.8939 48.2251 -132.8127 -73.972 104.9902 170.9514 -10.0864 3.5661 124.0681 -115.7722 -175.388 -54.886 65.2737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4434 LenP2D= 15257.</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= 140 RedAO= T EigKep= 3.16D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 135</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="72">0.00051 0.00250 0.00266 0.00291 0.00304 0.00614 0.00883 0.01167 0.02253 0.03155 0.03897 0.04512 0.04607 0.05414 0.05560 0.05568 0.05581 0.05630 0.05645 0.06032 0.06253 0.06307 0.07105 0.07443 0.10100 0.14301 0.14767 0.15318 0.15696 0.15875 0.15975 0.15997 0.16001 0.16005 0.16006 0.16010 0.16040 0.16075 0.16275 0.16476 0.16609 0.20617 0.23124 0.23622 0.25199 0.25756 0.28381 0.28588 0.28936 0.29206 0.29982 0.32165 0.32271 0.32763 0.33148 0.33476 0.33543 0.33695 0.33879 0.34131 0.34157 0.34215 0.34347 0.34386 0.34413 0.35185 0.36963 0.42857 0.47493 0.50401 0.81164 0.94654</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.75027979D-08.</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">0.00142654 0.00000142 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.40258 2.39520 2.83043 2.58940 1.95051 2.93090 2.92409 2.93278 2.08841 2.08872 2.08307 2.09035 2.08560 2.08995 2.08337 2.08873 2.08877 2.94111 2.88833 2.09886 2.08193 2.86732 2.07983 2.09032 2.09279 2.18477 2.06978 2.02373 1.91422 1.85596 1.91782 1.92442 1.92634 1.92389 1.93075 1.91739 1.92568 1.89248 1.89879 1.89807 1.94016 1.91768 1.93975 1.88507 1.89404 1.88541 1.92433 1.93133 1.91929 1.89896 1.89767 1.89155 2.19134 2.07894 2.01223 2.05609 1.86073 1.86370 1.87030 1.93957 1.86351 2.12427 2.11803 2.04087 1.92977 1.93230 1.91301 1.91923 1.90769 1.86048 1.06782 -3.13469 -1.05269 -2.18464 -0.10396 1.97803 -0.02811 -3.12960 -3.06145 0.12024 1.04440 3.13314 -1.05757 -0.99368 1.09506 -3.09565 -3.12340 -1.03466 1.05782 1.04926 3.13494 -1.06240 3.12327 -1.07424 1.01160 -1.02875 1.05693 -3.14042 1.05887 -1.04281 -3.13198 -1.05438 3.12713 1.03797 3.09878 0.99710 -1.09206 2.54134 -1.64117 0.34605 -0.63759 1.46308 -2.83289 0.73901 -2.40769 -1.35667 1.77981 2.89666 -0.25004 0.11664 2.24811 -1.98755 -3.01985 -0.88839 1.15914</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00001 -0.00010 -0.00009 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 -0.00005 -0.00019 0.00006 -0.00006 -0.00004 -0.00011 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00004 0.00000 0.00005 0.00000 -0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00004 0.00000 0.00004 -0.00007 0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00009 0.00009 0.00000 -0.00065 0.00031 0.00002 0.00000 0.00013 0.00028 -0.00020 0.00004 0.00016 0.00000 0.00006 0.00000 0.00000 -0.00003 -0.00002 0.00006 0.00005 0.00011 -0.00123 -0.00124 -0.00118 -0.00028 -0.00026 0.00097 0.00100 -0.00016 -0.00017 -0.00013 -0.00020 -0.00021 -0.00017 -0.00019 -0.00020 -0.00016 -0.00004 -0.00009 -0.00007 -0.00003 -0.00008 -0.00006 -0.00008 -0.00013 -0.00011 -0.00009 -0.00009 -0.00015 -0.00006 -0.00006 -0.00012 -0.00002 -0.00002 -0.00008 -0.00247 -0.00264 -0.00217 -0.00249 -0.00266 -0.00219 0.00219 0.00221 0.00221 0.00223 0.00180 0.00182 -0.00008 -0.00004 -0.00003 -0.00009 -0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00005 0.00003 0.00007 -0.00009 0.00004 0.00005 0.00000 0.00000 -0.00008 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00010 0.00027 0.00002 -0.00013 -0.00005 0.00006 -0.00022 0.00003 -0.00010 0.00008 -0.00003 0.00029 -0.00009 0.00009 -0.00024 -0.00004 -0.00001 0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00017 0.00001 -0.00015 0.00003 0.00008 0.00011 0.00011 0.00000 0.00003 0.00003 0.00006 0.00009 0.00009 -0.00017 -0.00018 -0.00015 -0.00010 -0.00010 -0.00007 -0.00020 -0.00020 -0.00018 -0.00006 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 0.00000 0.00004 0.00001 0.00077 0.00091 0.00060 0.00061 0.00074 0.00044 -0.00071 -0.00053 -0.00088 -0.00070 -0.00062 -0.00044 0.00193 0.00222 0.00230 0.00175 0.00204 0.00212</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00007 -0.00006 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00016 0.00001 -0.00003 -0.00002 -0.00014 0.00002 -0.00005 0.00005 -0.00001 0.00003 -0.00013 0.00004 0.00010 0.00000 -0.00003 -0.00012 0.00002 -0.00002 -0.00005 -0.00001 0.00006 -0.00003 0.00006 0.00003 -0.00001 0.00001 -0.00005 -0.00002 0.00004 -0.00010 0.00004 0.00005 0.00000 -0.00002 0.00003 -0.00011 0.00001 0.00009 -0.00037 0.00033 -0.00012 -0.00004 0.00019 0.00006 -0.00018 -0.00006 0.00024 -0.00003 0.00036 -0.00009 0.00009 -0.00027 -0.00006 0.00005 0.00008 0.00017 -0.00127 -0.00123 -0.00114 -0.00045 -0.00025 0.00083 0.00103 -0.00008 -0.00005 -0.00002 -0.00020 -0.00018 -0.00014 -0.00013 -0.00011 -0.00007 -0.00021 -0.00026 -0.00022 -0.00013 -0.00018 -0.00013 -0.00028 -0.00033 -0.00028 -0.00015 -0.00011 -0.00021 -0.00012 -0.00008 -0.00018 -0.00002 0.00002 -0.00007 -0.00169 -0.00173 -0.00156 -0.00188 -0.00192 -0.00175 0.00149 0.00168 0.00133 0.00153 0.00119 0.00138 0.00185 0.00218 0.00227 0.00165 0.00199 0.00207</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.40266 2.39514 2.83033 2.58940 1.95051 2.93089 2.92408 2.93283 2.08840 2.08868 2.08306 2.09035 2.08559 2.08993 2.08339 2.08871 2.08875 2.94095 2.88834 2.09883 2.08191 2.86718 2.07985 2.09027 2.09284 2.18475 2.06981 2.02360 1.91426 1.85606 1.91782 1.92439 1.92622 1.92392 1.93073 1.91733 1.92567 1.89254 1.89876 1.89813 1.94020 1.91767 1.93976 1.88502 1.89402 1.88545 1.92423 1.93137 1.91933 1.89896 1.89765 1.89158 2.19122 2.07895 2.01233 2.05572 1.86106 1.86358 1.87026 1.93975 1.86358 2.12410 2.11797 2.04111 1.92974 1.93265 1.91291 1.91932 1.90742 1.86042 1.06786 -3.13460 -1.05252 -2.18591 -0.10519 1.97689 -0.02856 -3.12985 -3.06063 0.12127 1.04432 3.13309 -1.05759 -0.99388 1.09489 -3.09579 -3.12353 -1.03477 1.05774 1.04905 3.13468 -1.06262 3.12314 -1.07442 1.01147 -1.02904 1.05659 -3.14070 1.05872 -1.04292 -3.13218 -1.05450 3.12705 1.03779 3.09876 0.99713 -1.09214 2.53965 -1.64290 0.34449 -0.63947 1.46116 -2.83464 0.74050 -2.40601 -1.35534 1.78134 2.89785 -0.24866 0.11849 2.25029 -1.98528 -3.01820 -0.88640 1.16121</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">0.000038 0.000011 0.006672 0.001427</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">-1.407117e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 10 4 8 21 5 6 7 12 13 14 15 16 17 18 19 20 9 10 22 23 11 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2714 1.2675 1.4978 1.3703 1.0322 1.551 1.5474 1.552 1.1051 1.1053 1.1023 1.1062 1.1037 1.106 1.1025 1.1053 1.1053 1.5564 1.5284 1.1107 1.1017 1.5173 1.1006 1.1062 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 8 3 3 3 5 5 6 4 4 4 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 3 8 8 8 10 10 22 2 2 9 10 10 10 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">8 21 21 5 6 7 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 9 9 10 22 23 22 23 23 9 11 11 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">125.1779 118.5896 115.9514 109.6767 106.3384 109.8829 110.2611 110.371 110.231 110.624 109.8582 110.3333 108.431 108.7927 108.7512 111.1633 109.8751 111.1397 108.0068 108.5203 108.0262 110.2561 110.6568 109.967 108.8025 108.7287 108.3778 125.5543 119.1146 115.2923 117.8055 106.6122 106.7819 107.1604 111.129 106.7715 121.7118 121.3541 116.9334 110.5676 110.7124 109.6072 109.9639 109.3026 106.5976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">8 8 8 21 21 21 4 4 21 21 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 1 3 3 3 8 8 22 22 23 23 2 2 2 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 3 3 3 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 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">5 6 7 5 6 7 1 9 1 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 22 23 10 22 23 2 11 2 11 2 11 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">61.1814 -179.6042 -60.315 -125.1706 -5.9562 113.333 -1.6107 -179.313 -175.4083 6.8894 59.8397 179.5158 -60.5943 -56.9336 62.7425 -177.3676 -178.9576 -59.2815 60.6084 60.1184 179.619 -60.8711 178.95 -61.5493 57.9605 -58.9433 60.5574 -179.9328 60.6686 -59.7485 -179.449 -60.4114 179.1716 59.4711 177.5468 57.1298 -62.5707 145.6083 -94.0321 19.8273 -36.5314 83.8283 -162.3124 42.3424 -137.9506 -77.7315 101.9755 165.9667 -14.3264 6.6831 128.807 -113.8782 -173.0249 -50.901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.040185"
                                 y3="1.173682"
                                 z3="1.462044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.608605"
                                 y3="-1.734644"
                                 z3="-0.987654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.691826"
                                 y3="-0.563554"
                                 z3="0.101749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.084337"
                                 y3="-0.059434"
                                 z3="-0.182963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.845996"
                                 y3="0.068837"
                                 z3="1.144218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.759582"
                                 y3="-1.09763"
                                 z3="-1.096223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.994454"
                                 y3="1.301522"
                                 z3="-0.889947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.213439"
                                 y3="0.124488"
                                 z3="0.890124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.580531"
                                 y3="-0.534088"
                                 z3="1.070292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.222802"
                                 y3="-1.051438"
                                 z3="-0.195947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.660986"
                                 y3="-0.689867"
                                 z3="-0.396914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.897962"
                                 y3="-0.883025"
                                 z3="1.681148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.868582"
                                 y3="0.421977"
                                 z3="0.985197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.348281"
                                 y3="0.791922"
                                 z3="1.81122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.230084"
                                 y3="-1.218053"
                                 z3="-2.048327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.783639"
                                 y3="-0.789417"
                                 z3="-1.336871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.8248"
                                 y3="-2.083284"
                                 z3="-0.622012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.488158"
                                 y3="2.040927"
                                 z3="-0.248608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.430762"
                                 y3="1.24239"
                                 z3="-1.825754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.987032"
                                 y3="1.698011"
                                 z3="-1.121326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.379341"
                                 y3="-1.392429"
                                 z3="-0.421614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.472708"
                                 y3="-1.374932"
                                 z3="1.792057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.230806"
                                 y3="0.201831"
                                 z3="1.59483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.072851"
                                 y3="-1.172091"
                                 z3="-1.297844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.290587"
                                 y3="-0.988638"
                                 z3="0.451667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.788608"
                                 y3="0.395536"
                                 z3="-0.526442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.144622 0.000000 2.300658 2.801827 0.000000 2.899169 4.134208 1.508073 0.000000 3.032206 5.257461 2.475300 1.535574 0.000000 4.370207 4.415726 2.448671 1.538782 2.527388 0.000000 3.060616 4.712736 2.481695 1.536264 2.526354 2.526638 0.000000 1.221567 2.988128 1.383633 2.542660 3.070473 3.778624 3.070644 0.000000 2.386769 2.382701 2.470334 3.902205 4.468011 4.883436 4.471299 1.528111 0.000000 3.580671 1.212769 2.970136 4.419919 5.361322 5.063278 4.878863 2.569025 1.511133 0.000000 4.541718 2.377562 4.383103 5.783767 6.729899 6.471398 6.016038 3.768981 2.550540 1.496494 0.000000 3.527739 5.306308 2.731959 2.194356 1.094091 2.789085 3.492721 3.364761 4.533409 5.456562 6.882983 0.000000 3.930530 6.208279 3.441443 2.186295 1.093470 2.805601 2.793228 4.093951 5.533004 6.377383 7.735685 1.769034 0.000000 2.365369 5.465728 2.739242 2.184317 1.102481 3.491819 2.771496 2.802908 4.212225 5.321794 6.571365 1.767630 1.769319 0.000000 4.778991 4.015897 2.723497 2.200732 3.496824 1.096071 2.783096 4.050644 4.971356 4.825688 6.140916 3.803589 3.817937 4.353168 0.000000 5.069628 5.485590 3.417594 2.179910 2.787755 1.096175 2.788001 4.665979 5.885061 6.119452 7.504390 3.146685 2.620437 3.804124 1.761656 0.000000 4.764997 4.462099 2.717165 2.199322 2.784177 1.095739 3.495451 4.048668 4.966975 5.169577 6.637597 2.598176 3.154193 3.796643 1.771069 1.761956 0.000000 2.403138 4.938731 2.745945 2.184320 2.769987 3.490775 1.101985 2.804440 4.217470 4.830809 5.830344 3.776374 3.132043 2.557873 3.796102 3.803209 4.351455 0.000000 3.570440 4.336230 2.742759 2.195602 3.492971 2.788130 1.094066 3.365872 4.539917 4.611556 5.630373 4.355276 3.810182 3.777875 2.596581 3.146947 3.801637 1.768713 0.000000 3.953812 5.737671 3.446529 2.187235 2.794063 2.804991 1.093595 4.094499 5.536071 5.963067 7.100907 3.810976 2.615881 3.135096 3.152099 2.620752 3.817568 1.768008 1.767989 0.000000 3.201268 2.095099 1.028878 2.177347 3.266728 2.491496 3.175736 2.091192 2.608377 2.634075 4.101030 3.320324 4.176840 3.692379 2.470193 3.576390 2.549061 3.612110 3.165338 4.103714 0.000000 2.982145 2.806181 2.863683 4.275957 4.599497 5.131407 5.135929 2.155807 1.113368 2.149290 3.170090 4.399662 5.692915 4.392673 5.337024 6.145096 4.979766 4.959751 5.326262 6.149802 2.886301 0.000000 2.473768 3.287293 3.369997 4.674320 5.098496 5.816729 5.023570 2.138308 1.113362 2.185779 2.609135 5.242960 6.133731 4.622020 5.931965 6.763948 5.974554 4.539959 5.117640 6.069752 3.663411 1.760623 0.000000 5.480575 2.546604 5.003131 6.355465 7.441372 6.835813 6.564856 4.622054 3.496681 2.156714 1.101748 7.586184 8.415443 7.399633 6.347624 7.865901 6.990323 6.507626 6.033089 7.623030 4.542944 4.043436 3.694368 0.000000 4.944904 3.133879 5.012742 6.473471 7.247668 7.218914 6.822500 4.249050 2.816685 2.167737 1.098067 7.293697 8.297381 7.006664 6.987256 8.272344 7.278720 6.562206 6.549654 7.915562 4.768007 3.144250 2.639457 1.772527 0.000000 4.383976 3.082661 4.624799 5.900547 6.849511 6.740400 5.864874 3.855121 2.879126 2.157477 1.100529 7.156702 7.805018 6.578996 6.414395 7.707129 7.063345 5.534326 5.444924 6.925289 4.536475 3.724700 2.638951 1.770116 1.767659 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9331085 0.6265074 0.5461439</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.94647 -9.91531 -9.90637 -9.88445 -9.86959 -9.86882 -0.99915 -0.96578 -0.83463 -0.73106 -0.70932 -0.66467 -0.62352 -0.61290 -0.54606 -0.50434 -0.49497 -0.45266 -0.43746 -0.42633 -0.40857 -0.39743 -0.39281 -0.37911 -0.36574 -0.36028 -0.35077 -0.34367 -0.33685 -0.33137 -0.31879 -0.31416 -0.30755 -0.29325 -0.28917 -0.22296 -0.20883 -0.19869</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13241 0.85927 0.96743 0.84251 1.27991 1.05627 1.08310 0.42163 0.25124 0.35510 1.13244 0.85924 0.97249 0.84244 1.25305 1.00497 1.15154 0.36995 0.30318 0.31465 1.15921 0.83107 0.82208 0.75337 0.96817 1.03960 1.08737 0.15456 0.26664 0.35394 1.17446 0.81408 0.74189 0.43169 0.75682 0.87920 0.89009 0.00470 -0.02980 -0.00699 1.17421 0.81428 0.72511 0.69077 0.91119 0.93545 0.88093 0.19603 0.24261 0.14972 1.17422 0.81424 0.72564 0.70750 0.91965 0.89929 0.90717 0.23542 0.18987 0.19642 1.17422 0.81428 0.72521 0.69155 0.92864 0.88093 0.91745 0.21696 0.15836 0.21338 1.17447 0.81416 0.78954 0.22338 0.88191 0.83864 0.79500 0.03616 0.07364 0.11899 1.17419 0.81408 0.72424 0.70323 0.89401 0.92950 0.89442 0.15509 0.21756 0.14251 1.17461 0.81393 0.79864 0.30232 0.90957 0.72337 0.84184 0.01721 0.09407 0.05808 1.17417 0.81427 0.72897 0.70982 0.88124 0.93224 0.94105 0.14591 0.22967 0.24214 0.51498 0.27130 0.51514 0.27552 0.50672 0.22347 0.51387 0.25874 0.51277 0.26043 0.51403 0.26049 0.50755 0.22526 0.51495 0.26986 0.51511 0.27457 0.48126 0.17247 0.49796 0.24038 0.50284 0.24291 0.50602 0.23764 0.50687 0.24454 0.50395 0.24493</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2835 -1.4042 -0.3865</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9413</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.2431 -72.5271 -71.2834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8348 -4.0825 -7.0365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7748 -6.5092 -5.2655 -0.8348 -4.0825 -7.0365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.9672 54.1037 -14.9338 -7.3722 16.0313 -2.9116 -12.9126 13.0107 -1.9225 6.7665</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1911.4045 -482.5209 -460.2037 -104.9981 2.1016 -151.9996 -78.0108 7.7525 -73.8460 -420.9907 -416.5883 -165.6786 -27.2911 -4.9889 -48.0060</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.057577"
                                 y3="1.28438"
                                 z3="1.576697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.519748"
                                 y3="-1.828375"
                                 z3="-0.93422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.668738"
                                 y3="-0.444193"
                                 z3="0.107499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.079462"
                                 y3="-0.026997"
                                 z3="-0.173937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.891874"
                                 y3="-0.008085"
                                 z3="1.147091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.660064"
                                 y3="-1.082584"
                                 z3="-1.145006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.092666"
                                 y3="1.376405"
                                 z3="-0.836415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.205924"
                                 y3="0.227746"
                                 z3="0.920549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.613379"
                                 y3="-0.421082"
                                 z3="1.063291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.215603"
                                 y3="-1.096004"
                                 z3="-0.168752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.690337"
                                 y3="-0.855318"
                                 z3="-0.432368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.900812"
                                 y3="-1.010192"
                                 z3="1.612964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.935885"
                                 y3="0.291067"
                                 z3="0.941573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.450865"
                                 y3="0.709966"
                                 z3="1.857727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.079614"
                                 y3="-1.121761"
                                 z3="-2.085828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.703197"
                                 y3="-0.825984"
                                 z3="-1.398132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.656617"
                                 y3="-2.089653"
                                 z3="-0.687908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.638936"
                                 y3="2.121159"
                                 z3="-0.161942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.527253"
                                 y3="1.364626"
                                 z3="-1.786085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.13261"
                                 y3="1.681428"
                                 z3="-1.053755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.277411"
                                 y3="-1.245168"
                                 z3="-0.412757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.52651"
                                 y3="-1.197525"
                                 z3="1.852707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.284711"
                                 y3="0.358756"
                                 z3="1.45691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.041817"
                                 y3="-1.483373"
                                 z3="-1.265028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.28867"
                                 y3="-1.06144"
                                 z3="0.474871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.853783"
                                 y3="0.210799"
                                 z3="-0.683646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.299059 0.000000 2.349474 2.791167 0.000000 2.978665 4.096011 1.497798 0.000000 3.144561 5.206508 2.492644 1.550964 0.000000 4.447822 4.251054 2.437558 1.547364 2.542045 0.000000 3.158032 4.830085 2.496622 1.551963 2.547517 2.542399 0.000000 1.271392 3.064953 1.370251 2.546720 3.115011 3.767940 3.112854 0.000000 2.442188 2.445259 2.474295 3.914474 4.524919 4.855561 4.535925 1.556369 0.000000 3.725610 1.267487 2.969950 4.426103 5.385289 4.972462 5.011962 2.641534 1.528439 0.000000 4.760411 2.431080 4.411578 5.834679 6.821876 6.394301 6.211840 3.891599 2.596018 1.517321 0.000000 3.653815 5.167100 2.751170 2.198706 1.105141 2.769404 3.514030 3.415222 4.585534 5.418449 6.902943 0.000000 4.053558 6.146102 3.451164 2.189026 1.105300 2.805075 2.781485 4.142347 5.596098 6.402937 7.833337 1.793158 0.000000 2.477248 5.477583 2.751610 2.192878 1.102311 3.503341 2.798365 2.858210 4.292840 5.398525 6.738621 1.794800 1.794464 0.000000 4.826203 3.844595 2.694504 2.203142 3.514514 1.106166 2.793213 4.010381 4.903683 4.703694 6.008099 3.790498 3.821908 4.364020 0.000000 5.156917 5.338460 3.408904 2.184846 2.793809 1.103650 2.785651 4.665604 5.872694 6.051156 7.456400 3.121611 2.603107 3.811574 1.787856 0.000000 4.823645 4.191773 2.700347 2.202686 2.784869 1.105956 3.514776 4.018908 4.907515 4.999539 6.470912 2.553210 3.155877 3.789520 1.795529 1.787906 0.000000 2.494747 5.115909 2.755887 2.192893 2.795908 3.503296 1.102471 2.856625 4.306012 5.020723 6.110131 3.814182 3.137349 2.594177 3.796322 3.804601 4.363858 0.000000 3.670789 4.495013 2.755818 2.200129 3.514264 2.771837 1.105307 3.409145 4.601225 4.762293 5.829575 4.368062 3.793963 3.815626 2.564580 3.111914 3.796512 1.795176 0.000000 4.066049 5.829017 3.455060 2.191328 2.784984 2.805599 1.105332 4.142086 5.605965 6.091038 7.305738 3.796043 2.561189 3.144080 3.167309 2.594471 3.818569 1.794367 1.792719 0.000000 3.225658 1.960060 1.032165 2.188233 3.286171 2.497930 3.216719 2.044700 2.536321 2.509364 3.986902 3.322799 4.192691 3.701560 2.462180 3.589246 2.539583 3.639892 3.202992 4.138599 0.000000 2.957256 2.857443 2.903856 4.298890 4.629771 5.150427 5.191814 2.155055 1.110670 2.138096 3.165568 4.437765 5.734443 4.411129 5.340593 6.168942 4.974854 5.009244 5.397305 6.200266 2.896331 0.000000 2.521397 3.329597 3.344922 4.674877 5.198807 5.770461 5.045432 2.150861 1.101712 2.182632 2.649364 5.365448 6.242273 4.765468 5.812939 6.738688 5.917067 4.595841 5.104886 6.115576 3.554251 1.775819 0.000000 5.704462 2.566961 5.015282 6.386044 7.488048 6.714926 6.781882 4.734844 3.528008 2.164932 1.100597 7.530394 8.465309 7.531085 6.186792 7.774002 6.750530 6.817654 6.276714 7.844297 4.408949 4.016061 3.726903 0.000000 5.060312 3.200102 5.009177 6.484144 7.288460 7.135078 6.955861 4.304584 2.813090 2.170956 1.106152 7.279185 8.348077 7.104330 6.864099 8.211791 7.116621 6.758031 6.694974 8.058251 4.655184 3.089737 2.645223 1.807267 0.000000 4.643325 3.109460 4.637686 5.959844 6.993097 6.657018 6.061537 3.985048 2.910408 2.157889 1.107457 7.238080 7.957808 6.815888 6.240756 7.661159 6.904883 5.838803 5.612685 7.149085 4.388620 3.719229 2.658168 1.800995 1.774790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8407403 0.6224747 0.5335864</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4422 LenP2D= 15190.</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= 140 RedAO= T EigKep= 3.31D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-518.039367252477</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.151910363113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112543110635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.230345008411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078434645299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.944425697859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.285919310553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.229721126642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.285295428783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.334061795004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104340668362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.359807118825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025745323821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.392333772172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032526653347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394127130308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001793358136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394281533138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154402830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394287411759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005878620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348284718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060872960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348328212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348394881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348474794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348479760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348480459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348480524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.394348480522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-518.394348481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.164015085817e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.510734701327e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.255563424725e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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=   9870 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">-5.04976389e-01 -5.52446742e-01 -1.52041428e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012309599 0.060829731 0.033430414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038949338 -0.043929384 -0.051991970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413795 -0.000463397 -0.002035273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007299199 -0.003993597 0.001039075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960028 0.005908679 0.008389776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257387 -0.000421607 -0.000681042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003100997 0.009175644 0.002581631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028138 -0.053887775 -0.031057517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009931995 0.002669599 0.017128577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033548628 0.031741238 0.044756303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016694921 0.000843420 -0.011050974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006645 -0.007884253 0.001144897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007363423 0.002022233 -0.003640808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000883798 0.000537204 -0.001197368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004868472 0.000540923 -0.005305325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004711209 0.003145641 -0.000075097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669654 -0.005508197 0.004651406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184736 -0.000631551 0.001526968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003423313 -0.003213689 -0.006518953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008266561 0.000714025 -0.001275749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370959 0.002443777 0.002436104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001457668 -0.000771170 -0.004116695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004121457 -0.002874221 -0.005610247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002154498 -0.001651480 -0.001264673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338918 -0.000083511 0.006473729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305468 0.004741719 0.002262811</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060829731</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016340707</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120970120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133135714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012165593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405132380849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000754865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133274284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000893435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133284060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133287779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133288451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133288469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405133288482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.405133288</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.158355374903e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.495953405510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.184996161293e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.778249 -18.727491 -14.012814 -10.014250 -9.999632 -9.949839 -9.923390 -9.915504 -9.888214 -9.874959 -9.874597 -0.973109 -0.938153 -0.838529 -0.730915 -0.710658 -0.664449 -0.621487 -0.611568 -0.550540 -0.505518 -0.496266 -0.446476 -0.431609 -0.428657 -0.407874 -0.396253 -0.391539 -0.378632 -0.367897 -0.359798 -0.347690 -0.345166 -0.337261 -0.325391 -0.317173 -0.316253 -0.309120 -0.290430 -0.289362 -0.226080 -0.210170 -0.196843 -0.085277 -0.018405 0.073699 0.083185 0.096909 0.107689 0.113367 0.118869 0.121456 0.128956 0.131435 0.142462 0.148386 0.152357 0.166749 0.167571 0.170353 0.176357 0.189679 0.201050 0.206625 0.209892 0.214879 0.229541 0.244513 0.246424 0.258273 0.275352 0.282073 0.286737 0.295978 0.301053 0.312651 0.327065 0.331948 0.348538 0.369647 0.376039 0.384770 0.392203 0.398982 0.410348 0.438880 0.442465 0.447904 0.480497 0.500386 0.513789 0.523400 0.537437 0.596552 0.628960 0.635699 0.675984 0.706384 0.742861 0.781414 0.802347 0.834695 0.855336 0.862512 0.893984 0.920372 0.941035 0.960847 0.966381 0.979973 1.012854 1.040543 1.051146 1.063213 1.082225 1.099884 1.141069 1.152270 1.177453 1.179673 1.193728 1.206341 1.249439 1.265612 1.304084 1.342265 1.468602 1.616303 1.709836 22.360591 22.469940 22.516247 22.598163 22.626439 22.637112 22.640673 22.651872 31.522461 41.502452 41.575418</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.117246 29.117597 22.044790 15.958090 15.958482 15.962648 15.953970 15.954741 15.955929 15.956181 15.956180 2.610998 2.476942 2.053505 1.534956 1.519966 1.460154 1.339203 1.338411 1.638504 1.610139 1.565262 1.260824 1.327094 1.274839 1.400622 1.105076 1.145062 1.092129 1.213642 1.670592 1.468497 1.559803 1.215167 1.759859 1.345806 1.342984 1.310466 1.353396 1.304313 2.329094 2.000168 2.354446 2.038562 2.115921 1.220036 1.108230 1.385120 1.276185 1.239790 1.240323 1.293233 1.120999 1.273958 1.227845 1.253035 1.098505 1.183558 0.881040 0.970864 1.035480 1.319156 1.233861 1.476016 1.488257 1.185975 1.456078 1.515326 1.481878 1.450249 1.323101 1.283837 1.296370 1.636945 1.450634 1.818669 1.479394 1.701246 1.951266 1.938959 2.127416 1.229096 2.414528 2.595108 2.847237 2.161453 1.983407 1.909676 2.877511 2.084639 2.398476 3.004469 1.741588 1.995725 2.427252 2.472449 2.436867 2.409262 2.451925 2.406253 2.698383 2.802304 2.915032 2.881529 2.961011 2.797645 2.889042 3.101664 2.799312 3.007907 2.793499 2.600895 2.676107 2.662937 2.629517 2.674990 2.617568 2.708539 2.678686 2.677122 2.721330 2.822213 2.823611 2.570408 2.679525 2.794909 3.903684 5.090114 5.182132 57.414348 57.403132 57.416254 57.381075 57.391950 57.398611 57.389569 57.380295 80.073212 105.846272 105.844459</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.158355374903D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1560.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T21:04:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.248858 -0.203939 -0.435999 0.343852 -0.720292 -0.769434 -0.720966 0.254110 -0.648832 0.266359 -0.799487 0.213720 0.209335 0.269804 0.227394 0.226806 0.225484 0.267191 0.215187 0.210327 0.346271 0.261667 0.254250 0.256338 0.248588 0.251123</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.94984 -9.92339 -9.91550 -9.88821 -9.87496 -9.87460 -0.97311 -0.93815 -0.83853 -0.73092 -0.71066 -0.66445 -0.62149 -0.61157 -0.55054 -0.50552 -0.49627 -0.44648 -0.43161 -0.42866 -0.40787 -0.39625 -0.39154 -0.37863 -0.36790 -0.35980 -0.34769 -0.34517 -0.33726 -0.32539 -0.31717 -0.31625 -0.30912 -0.29043 -0.28936 -0.22608 -0.21017 -0.19684</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08528 -0.01840 0.07370 0.08318 0.09691 0.10769 0.11337 0.11887 0.12146 0.12896 0.13143 0.14246 0.14839 0.15236 0.16675 0.16757 0.17035 0.17636 0.18968 0.20105 0.20662 0.20989 0.21488 0.22954 0.24451 0.24642 0.25827 0.27535 0.28207 0.28674 0.29598 0.30105 0.31265 0.32707 0.33195 0.34854 0.36965 0.37604 0.38477 0.39220 0.39898 0.41035 0.43888 0.44247 0.44790 0.48050 0.50039 0.51379 0.52340 0.53744 0.59655 0.62896 0.63570 0.67598 0.70638 0.74286 0.78141 0.80235 0.83470 0.85534 0.86251 0.89398 0.92037 0.94104 0.96085 0.96638 0.97997 1.01285 1.04054 1.05115 1.06321 1.08223 1.09988 1.14107 1.15227 1.17745 1.17967 1.19373 1.20634 1.24944 1.26561 1.30408 1.34226 1.46860 1.61630 1.70984 22.36059 22.46994 22.51625 22.59816 22.62644 22.63711 22.64067 22.65187 31.52246 41.50245 41.57542</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.77825 -18.72749 -14.01281 -10.01425 -9.99963 -9.94984 -9.92339 -9.91550 -9.88821 -9.87496 -9.87460 -0.97311 -0.93815 -0.83853 -0.73092 -0.71066 -0.66445 -0.62149 -0.61157 -0.55054 -0.50552 -0.49627 -0.44648 -0.43161 -0.42866 -0.40787 -0.39625 -0.39154 -0.37863 -0.36790 -0.35980 -0.34769 -0.34517 -0.33726 -0.32539 -0.31717 -0.31625 -0.30912 -0.29043 -0.28936 -0.22608 -0.21017 -0.19684 -0.08528 -0.01840 0.07370 0.08318 0.09691 0.10769 0.11337 0.11887 0.12146 0.12896 0.13143 0.14246 0.14839 0.15236 0.16675 0.16757 0.17035 0.17636 0.18968 0.20105 0.20662 0.20989 0.21488 0.22954 0.24451 0.24642 0.25827 0.27535 0.28207 0.28674 0.29598 0.30105 0.31265 0.32707 0.33195 0.34854 0.36965 0.37604 0.38477 0.39220 0.39898 0.41035 0.43888 0.44247 0.44790 0.48050 0.50039 0.51379 0.52340 0.53744 0.59655 0.62896 0.63570 0.67598 0.70638 0.74286 0.78141 0.80235 0.83470 0.85534 0.86251 0.89398 0.92037 0.94104 0.96085 0.96638 0.97997 1.01285 1.04054 1.05115 1.06321 1.08223 1.09988 1.14107 1.15227 1.17745 1.17967 1.19373 1.20634 1.24944 1.26561 1.30408 1.34226 1.46860 1.61630 1.70984 22.36059 22.46994 22.51625 22.59816 22.62644 22.63711 22.64067 22.65187 31.52246 41.50245 41.57542</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.13251 0.85920 0.97067 0.86534 1.27410 1.03061 1.07398 0.43710 0.27821 0.36349 1.13254 0.85918 0.97394 0.87447 1.23731 1.00734 1.12470 0.37322 0.32311 0.34380 1.15920 0.83106 0.82361 0.74749 0.97289 1.05199 1.07634 0.14319 0.27615 0.33725 1.17448 0.81409 0.74025 0.44447 0.74979 0.88106 0.88500 0.01196 -0.01704 0.00010 1.17425 0.81429 0.72487 0.69670 0.90054 0.93054 0.87837 0.18708 0.23581 0.15116 1.17425 0.81426 0.72468 0.71245 0.91838 0.89259 0.89864 0.23628 0.18375 0.18993 1.17425 0.81429 0.72486 0.69753 0.92189 0.87280 0.91401 0.20886 0.15245 0.21373 1.17455 0.81420 0.78866 0.24807 0.87022 0.82086 0.78894 0.05659 0.07854 0.12050 1.17422 0.81410 0.72472 0.70255 0.89109 0.92423 0.88869 0.15732 0.20167 0.14634 1.17473 0.81394 0.79919 0.34062 0.89995 0.71159 0.80771 0.00605 0.09795 0.07285 1.17420 0.81429 0.72846 0.71769 0.86708 0.93348 0.93739 0.13763 0.23138 0.22897 0.51080 0.28164 0.51054 0.28549 0.50684 0.22713 0.50993 0.26714 0.51004 0.26778 0.51006 0.26869 0.50710 0.22815 0.51071 0.28107 0.51057 0.28503 0.47658 0.16555 0.49861 0.23689 0.50631 0.23609 0.50532 0.23558 0.50381 0.25201 0.50086 0.25084</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.285213 -0.249600 -0.419172 0.315850 -0.693609 -0.745216 -0.694676 0.238888 -0.624930 0.275428 -0.770589 0.207558 0.203972 0.266021 0.222928 0.222181 0.221249 0.264754 0.208223 0.204401 0.357875 0.264500 0.257603 0.259092 0.244179 0.248305</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.15291076e-01 -5.80124098e-01 -2.87967668e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5639 -1.4745 -0.7319</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.0708 -74.2171 -72.0827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5059 -3.7758 -7.6676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.3861 -7.7602 -5.6259 -0.5059 -3.7758 -7.6676</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.2627 52.8688 -20.6261 -8.3564 13.9284 -4.7316 -14.6316 10.3488 -3.6834 5.7349</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1909.2134 -526.5109 -476.6820 -119.6008 1.5035 -172.9633 -91.1535 7.1566 -88.1347 -426.5046 -419.5373 -176.1967 -27.9924 -2.2826 -52.4164</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">-518.4051333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.518E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.786E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.9522381,-5.7695486,-4.1826895,-0.3761103,-2.8072023,-5.7006513</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6152911 -0.5801241 -0.2879677</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="0.05757694"
                        y3="1.28438004"
                        z3="1.57669716">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016365 0.000024393 0.000015215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000161 -0.000002616 -0.000011588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038329 0.000009119 0.000008321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013343 -0.000024331 -0.000004813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005513 0.000009771 -0.000014812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005284 0.000012759 0.000013461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001373 -0.000007324 -0.000001650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014582 -0.000006631 -0.000039641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014316 -0.000053345 -0.000022764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000031773 0.000027895 0.000030340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000060620 -0.000044207 0.000056684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002595 0.000000319 -0.000000846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001395 0.000007529 -0.000009911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001918 0.000004119 0.000002931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003638 -0.000002363 -0.000009878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005000 0.000004368 -0.000009974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001656 -0.000003837 -0.000005790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007339 0.000006412 0.000003810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008104 0.000002551 -0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001485 0.000007321 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006106 0.000011133 0.000004132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006535 0.000003534 0.000006668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021029 -0.000001490 0.000027236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010113 -0.000005496 -0.000008690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013869 0.000016467 -0.000004782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013088 0.000003954 -0.000020083</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.51974803"
                        y3="-1.82837529"
                        z3="-0.93422004"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66873839"
                        y3="-0.44419296"
                        z3="0.10749914"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.0794615"
                        y3="-0.02699682"
                        z3="-0.17393717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.89187395"
                        y3="-0.00808515"
                        z3="1.14709141"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6600636"
                        y3="-1.08258354"
                        z3="-1.14500572"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.09266604"
                        y3="1.37640501"
                        z3="-0.83641486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.20592418"
                        y3="0.2277463"
                        z3="0.92054938"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61337936"
                        y3="-0.42108166"
                        z3="1.06329121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21560332"
                        y3="-1.0960044"
                        z3="-0.16875239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6903368"
                        y3="-0.85531788"
                        z3="-0.43236844"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.90081242"
                        y3="-1.01019248"
                        z3="1.61296404"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.93588523"
                        y3="0.29106662"
                        z3="0.94157297"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.45086491"
                        y3="0.70996632"
                        z3="1.85772678"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.07961412"
                        y3="-1.12176118"
                        z3="-2.0858277"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.70319697"
                        y3="-0.82598375"
                        z3="-1.39813249"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.65661707"
                        y3="-2.08965302"
                        z3="-0.68790843"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.63893618"
                        y3="2.12115893"
                        z3="-0.16194201"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.52725284"
                        y3="1.36462612"
                        z3="-1.78608492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.13260979"
                        y3="1.68142815"
                        z3="-1.05375497"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.27741105"
                        y3="-1.24516806"
                        z3="-0.4127573"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.52651032"
                        y3="-1.19752475"
                        z3="1.85270742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.28471127"
                        y3="0.35875608"
                        z3="1.45690996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04181669"
                        y3="-1.48337303"
                        z3="-1.2650279"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.28866978"
                        y3="-1.06143993"
                        z3="0.47487104"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85378328"
                        y3="0.21079932"
                        z3="-0.68364618"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.05758"
                        y3="1.28438"
                        z3="1.5767"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.51975"
                        y3="-1.82838"
                        z3="-0.93422"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66874"
                        y3="-0.44419"
                        z3="0.1075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.07946"
                        y3="-0.0270"
                        z3="-0.17394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.89187"
                        y3="-0.00809"
                        z3="1.14709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66006"
                        y3="-1.08258"
                        z3="-1.14501"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.09267"
                        y3="1.37641"
                        z3="-0.83642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.20592"
                        y3="0.22775"
                        z3="0.92055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61338"
                        y3="-0.42108"
                        z3="1.06329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2156"
                        y3="-1.0960"
                        z3="-0.16875"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69034"
                        y3="-0.85532"
                        z3="-0.43237"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.90081"
                        y3="-1.01019"
                        z3="1.61296"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.93589"
                        y3="0.29107"
                        z3="0.94157"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.45087"
                        y3="0.70997"
                        z3="1.85773"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.07961"
                        y3="-1.12176"
                        z3="-2.08583"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.7032"
                        y3="-0.82598"
                        z3="-1.39813"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.65662"
                        y3="-2.08965"
                        z3="-0.68791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.63894"
                        y3="2.12116"
                        z3="-0.16194"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.52725"
                        y3="1.36463"
                        z3="-1.78609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.13261"
                        y3="1.68143"
                        z3="-1.05375"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.27741"
                        y3="-1.24517"
                        z3="-0.41276"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.52651"
                        y3="-1.19753"
                        z3="1.85271"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.28471"
                        y3="0.35876"
                        z3="1.45691"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04182"
                        y3="-1.48337"
                        z3="-1.26503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.28867"
                        y3="-1.06144"
                        z3="0.47487"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85378"
                        y3="0.2108"
                        z3="-0.68365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C8H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/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-757.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=000257712-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000213 0.000049 0.029632 0.009483</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.946373e-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">643.2131324358</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="0.057577"
                                 y3="1.28438"
                                 z3="1.576697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.519748"
                                 y3="-1.828375"
                                 z3="-0.93422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.668738"
                                 y3="-0.444193"
                                 z3="0.107499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.079462"
                                 y3="-0.026997"
                                 z3="-0.173937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.891874"
                                 y3="-0.008085"
                                 z3="1.147091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.660064"
                                 y3="-1.082584"
                                 z3="-1.145006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.092666"
                                 y3="1.376405"
                                 z3="-0.836415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.205924"
                                 y3="0.227746"
                                 z3="0.920549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.613379"
                                 y3="-0.421082"
                                 z3="1.063291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.215603"
                                 y3="-1.096004"
                                 z3="-0.168752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.690337"
                                 y3="-0.855318"
                                 z3="-0.432368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.900812"
                                 y3="-1.010192"
                                 z3="1.612964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.935885"
                                 y3="0.291067"
                                 z3="0.941573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.450865"
                                 y3="0.709966"
                                 z3="1.857727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.079614"
                                 y3="-1.121761"
                                 z3="-2.085828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.703197"
                                 y3="-0.825984"
                                 z3="-1.398132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.656617"
                                 y3="-2.089653"
                                 z3="-0.687908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.638936"
                                 y3="2.121159"
                                 z3="-0.161942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.527253"
                                 y3="1.364626"
                                 z3="-1.786085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.13261"
                                 y3="1.681428"
                                 z3="-1.053755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.277411"
                                 y3="-1.245168"
                                 z3="-0.412757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.52651"
                                 y3="-1.197525"
                                 z3="1.852707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.284711"
                                 y3="0.358756"
                                 z3="1.45691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.041817"
                                 y3="-1.483373"
                                 z3="-1.265028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.28867"
                                 y3="-1.06144"
                                 z3="0.474871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.853783"
                                 y3="0.210799"
                                 z3="-0.683646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.299058 0.000000 2.349473 2.791166 0.000000 2.978665 4.096011 1.497799 0.000000 3.144561 5.206507 2.492644 1.550963 0.000000 4.447822 4.251054 2.437558 1.547365 2.542045 0.000000 3.158032 4.830084 2.496622 1.551963 2.547517 2.542400 0.000000 1.271392 3.064953 1.370250 2.546720 3.115010 3.767940 3.112853 0.000000 2.442188 2.445259 2.474294 3.914475 4.524919 4.855561 4.535925 1.556368 0.000000 3.725610 1.267487 2.969949 4.426103 5.385288 4.972462 5.011962 2.641534 1.528438 0.000000 4.760411 2.431080 4.411577 5.834679 6.821876 6.394302 6.211841 3.891599 2.596018 1.517321 0.000000 3.653815 5.167100 2.751170 2.198705 1.105141 2.769404 3.514029 3.415221 4.585533 5.418448 6.902942 0.000000 4.053557 6.146102 3.451164 2.189026 1.105300 2.805075 2.781485 4.142346 5.596097 6.402936 7.833337 1.793158 0.000000 2.477248 5.477583 2.751610 2.192878 1.102311 3.503342 2.798365 2.858210 4.292840 5.398525 6.738621 1.794799 1.794463 0.000000 4.826203 3.844595 2.694504 2.203142 3.514514 1.106166 2.793213 4.010381 4.903682 4.703694 6.008099 3.790498 3.821908 4.364021 0.000000 5.156917 5.338460 3.408905 2.184845 2.793808 1.103650 2.785651 4.665603 5.872694 6.051155 7.456400 3.121611 2.603107 3.811574 1.787857 0.000000 4.823644 4.191773 2.700347 2.202686 2.784868 1.105956 3.514776 4.018907 4.907514 4.999539 6.470913 2.553210 3.155877 3.789519 1.795530 1.787906 0.000000 2.494747 5.115908 2.755887 2.192893 2.795908 3.503297 1.102471 2.856625 4.306012 5.020723 6.110131 3.814182 3.137349 2.594178 3.796323 3.804601 4.363858 0.000000 3.670789 4.495013 2.755818 2.200130 3.514263 2.771837 1.105307 3.409145 4.601224 4.762293 5.829575 4.368061 3.793963 3.815626 2.564580 3.111915 3.796511 1.795176 0.000000 4.066049 5.829017 3.455060 2.191328 2.784983 2.805600 1.105332 4.142086 5.605965 6.091038 7.305738 3.796043 2.561189 3.144080 3.167309 2.594471 3.818568 1.794368 1.792719 0.000000 3.225658 1.960060 1.032165 2.188233 3.286171 2.497931 3.216719 2.044699 2.536321 2.509364 3.986903 3.322799 4.192691 3.701560 2.462180 3.589246 2.539583 3.639892 3.202992 4.138599 0.000000 2.957256 2.857443 2.903855 4.298890 4.629771 5.150427 5.191814 2.155055 1.110670 2.138095 3.165568 4.437764 5.734442 4.411129 5.340593 6.168941 4.974854 5.009244 5.397304 6.200265 2.896330 0.000000 2.521397 3.329597 3.344921 4.674877 5.198807 5.770462 5.045431 2.150861 1.101712 2.182631 2.649364 5.365447 6.242273 4.765468 5.812939 6.738688 5.917066 4.595841 5.104886 6.115576 3.554250 1.775819 0.000000 5.704462 2.566962 5.015282 6.386045 7.488048 6.714927 6.781882 4.734844 3.528008 2.164933 1.100597 7.530394 8.465309 7.531086 6.186792 7.774003 6.750530 6.817654 6.276714 7.844298 4.408950 4.016061 3.726903 0.000000 5.060312 3.200102 5.009177 6.484144 7.288460 7.135079 6.955861 4.304584 2.813091 2.170956 1.106152 7.279185 8.348077 7.104330 6.864099 8.211791 7.116621 6.758031 6.694974 8.058252 4.655184 3.089738 2.645224 1.807267 0.000000 4.643325 3.109459 4.637685 5.959844 6.993096 6.657019 6.061537 3.985048 2.910408 2.157889 1.107457 7.238079 7.957808 6.815888 6.240756 7.661159 6.904883 5.838802 5.612685 7.149085 4.388620 3.719229 2.658168 1.800994 1.774790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15NO2</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="-0.231315"
                                 y3="2.131276"
                                 z3="0.176812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.967596"
                                 y3="-1.53793"
                                 z3="-0.251701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.465348"
                                 y3="-0.17005"
                                 z3="-0.23447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.929332"
                                 y3="-0.312617"
                                 z3="0.048065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.738612"
                                 y3="0.585185"
                                 z3="-0.923792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.274691"
                                 y3="-1.802715"
                                 z3="-0.185752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.223723"
                                 y3="0.081969"
                                 z3="1.519875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.247416"
                                 y3="0.996219"
                                 z3="-0.137676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.756561"
                                 y3="0.88535"
                                 z3="-0.501642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.493352"
                                 y3="-0.393907"
                                 z3="-0.105705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.889852"
                                 y3="-0.233902"
                                 z3="0.465652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.546324"
                                 y3="0.295446"
                                 z3="-1.972797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.820101"
                                 y3="0.475629"
                                 z3="-0.72362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.458981"
                                 y3="1.643089"
                                 z3="-0.790624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.691262"
                                 y3="-2.458299"
                                 z3="0.487616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.346266"
                                 y3="-1.975355"
                                 z3="0.014163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.069199"
                                 y3="-2.100537"
                                 z3="-1.230842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.936814"
                                 y3="1.131376"
                                 z3="1.698401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.66054"
                                 y3="-0.564881"
                                 z3="2.217093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.302338"
                                 y3="-0.032204"
                                 z3="1.732743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.085266"
                                 y3="-1.021075"
                                 z3="-0.429264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.8240"
                                 y3="0.973691"
                                 z3="-1.606737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.251475"
                                 y3="1.775138"
                                 z3="-0.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.368552"
                                 y3="-1.216132"
                                 z3="0.597505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.510681"
                                 y3="0.403652"
                                 z3="-0.191364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.834095"
                                 y3="0.280553"
                                 z3="1.444778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8407405 0.6224747 0.5335864</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= 4656 NPrTT= 23281 LenC2= 4422 LenP2D= 15190.</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= 140 RedAO= T EigKep= 3.31D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-518.051225884677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.099215740812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047989856136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.941743453011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157472287802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.887803465344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053939987667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.399346295613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511542830270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.400204329705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000858034091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.404708663559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004504333854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.404963649134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254985575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405098887135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135238001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405104727457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005840322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120679444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015951987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405119520218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001159226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120923527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001403309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120930038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120939665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120941382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120941487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.405120941503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.405120942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.158355998412e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.495953618686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.184997654679e+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=50194243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79318 IEndB=       79318 NGot=   939524096 MDV=   890731394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731394 LenY=   890711353</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=   9870 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523692 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=50122549.</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= 9870 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.73D+02 7.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 1.06D+02 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.15D-01 5.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 5.46D-05 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 3.37D-09 7.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.85D-13 5.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.15D-15 1.23D-09 XBig12= 9.45D-17 1.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 353 with 81 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 100.99 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">123.333 1.547 101.042 1.242 1.328 78.582</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">171.780 1.443 211.265 -0.566 12.751 123.553</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">PT903.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T21:08:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.77825 -18.72749 -14.01280 -10.01425 -9.99962 -9.94983 -9.92339 -9.91551 -9.88821 -9.87495 -9.87460 -0.97311 -0.93815 -0.83852 -0.73091 -0.71066 -0.66445 -0.62149 -0.61156 -0.55054 -0.50552 -0.49626 -0.44648 -0.43161 -0.42865 -0.40787 -0.39625 -0.39154 -0.37863 -0.36790 -0.35980 -0.34769 -0.34516 -0.33726 -0.32539 -0.31717 -0.31625 -0.30912 -0.29043 -0.28936 -0.22608 -0.21016 -0.19684</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08528 -0.01840 0.07370 0.08320 0.09691 0.10769 0.11337 0.11888 0.12146 0.12896 0.13144 0.14247 0.14838 0.15237 0.16677 0.16758 0.17036 0.17637 0.18969 0.20107 0.20663 0.20989 0.21491 0.22956 0.24450 0.24643 0.25830 0.27536 0.28209 0.28676 0.29598 0.30107 0.31263 0.32708 0.33195 0.34853 0.36963 0.37604 0.38477 0.39222 0.39898 0.41036 0.43890 0.44250 0.44793 0.48049 0.50040 0.51384 0.52342 0.53749 0.59657 0.62897 0.63573 0.67600 0.70640 0.74290 0.78141 0.80241 0.83469 0.85534 0.86252 0.89399 0.92037 0.94104 0.96086 0.96639 0.97997 1.01288 1.04055 1.05115 1.06322 1.08223 1.09988 1.14107 1.15227 1.17746 1.17968 1.19373 1.20634 1.24944 1.26563 1.30408 1.34227 1.46866 1.61630 1.70986 22.36059 22.46995 22.51625 22.59816 22.62644 22.63712 22.64067 22.65188 31.52247 41.50245 41.57542</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.285327 -0.249590 -0.419344 0.316056 -0.693639 -0.745294 -0.694683 0.239176 -0.624869 0.275330 -0.770627 0.207548 0.203969 0.266002 0.222934 0.222179 0.221267 0.264739 0.208199 0.204378 0.357908 0.264488 0.257595 0.259104 0.244181 0.248321</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.285327 -0.249590 -0.061436 0.316056 -0.016121 -0.078914 -0.017367 0.239176 -0.102785 0.275330 -0.019021</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">7.22919630e-01 -5.03015889e-01 -1.49855479e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23332753e+02 1.54738528e+00 1.01041697e+02 1.24218106e+00 1.32769469e+00 7.85824008e+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">-15.9847 -5.3992 0.0009 0.0009 0.0010 6.1988 33.5855 51.5616 88.3269</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">33.4635 51.4299 88.3227 117.9281 133.3596 156.6440 185.2756 209.2566 243.3198 259.9301 283.4099 309.5968 332.6113 358.7386 412.7025 427.0508 448.6582 469.5336 553.0280 581.2467 663.3809 757.3837 780.8780 819.3151 872.2333 911.4488 915.4662 926.1506 944.6538 952.1850 993.4411 1020.1297 1033.0465 1040.7586 1153.3555 1186.1532 1218.3174 1233.5929 1236.1415 1265.8866 1309.0535 1370.2815 1371.8437 1374.7647 1398.6469 1423.7627 1441.7795 1449.5415 1451.3586 1467.4859 1469.9037 1471.5780 1482.9990 1501.0905 1526.0322 1604.1977 1634.9620 2977.3152 2980.4732 2981.7922 2983.5203 2986.5234 3063.1960 3070.6459 3077.0542 3080.6045 3091.4860 3092.5951 3100.5635 3104.6349 3126.7454 3371.6641</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.8094 4.0732 3.3803 3.4991 2.2311 1.4004 1.0395 3.6758 1.0772 1.0615 3.5371 3.0275 2.3516 3.0779 2.6584 3.0077 2.9426 2.3249 3.6534 3.6306 4.3053 1.3597 2.2996 2.4567 2.4078 2.6638 1.7532 1.6454 2.4112 1.2044 2.2038 1.7985 1.3958 1.4649 1.3965 1.8379 2.5837 2.6404 2.8791 3.6742 1.9116 1.2078 1.2516 1.2054 1.2180 1.0990 1.0729 1.0468 1.0535 1.0522 1.0871 1.0483 1.0541 1.0591 1.6439 6.6700 5.8129 1.0358 1.0431 1.0352 1.0609 1.0361 1.0956 1.1004 1.0999 1.0996 1.0933 1.0985 1.1004 1.0997 1.1003 1.0801</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0019 0.0063 0.0155 0.0287 0.0234 0.0202 0.0210 0.0948 0.0376 0.0423 0.1674 0.1710 0.1533 0.2334 0.2668 0.3232 0.3490 0.3020 0.6583 0.7227 1.1163 0.4595 0.8262 0.9716 1.0793 1.3038 0.8657 0.8315 1.2677 0.6434 1.2815 1.1027 0.8776 0.9349 1.0945 1.5236 2.2595 2.3673 2.5920 3.4690 1.9301 1.3362 1.3878 1.3422 1.4038 1.3125 1.3140 1.2959 1.3074 1.3351 1.3839 1.3375 1.3659 1.4060 2.2555 10.1133 9.1550 5.4098 5.4596 5.4229 5.5641 5.4448 6.0569 6.1132 6.1361 6.1482 6.1562 6.1899 6.2326 6.2453 6.3376 7.2341</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">2.0175 2.8764 11.5428 6.2887 0.5583 1.3791 0.1809 12.2265 0.3432 0.1230 1.2525 5.0096 0.8705 0.5717 1.3100 4.5322 0.8569 7.1766 13.5513 11.7347 2.3110 60.3219 20.0624 4.3364 3.2673 3.7569 0.4647 4.1694 1.4730 0.5317 30.3064 18.0053 0.0198 0.4212 57.9667 7.9707 35.1092 63.4895 43.2303 149.2084 28.3562 31.3697 73.6092 37.9428 34.3787 53.7673 16.3207 0.5131 18.7529 4.2816 46.7359 0.9915 8.5536 31.8520 275.1386 7.9314 253.9601 20.4465 0.6853 35.7124 1.9365 24.9840 8.0887 11.8814 41.4035 27.5015 12.6017 54.7706 2.8336 21.0512 12.2929 149.8896</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="-0.836415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.205924"
                        y3="0.227746"
                        z3="0.920549"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.613379"
                        y3="-0.421082"
                        z3="1.063291"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.215603"
                        y3="-1.096004"
                        z3="-0.168752"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.690337"
                        y3="-0.855318"
                        z3="-0.432368"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.900812"
                        y3="-1.010192"
                        z3="1.612964"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.935885"
                        y3="0.291067"
                        z3="0.941573"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.450865"
                        y3="0.709966"
                        z3="1.857727"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.079614"
                        y3="-1.121761"
                        z3="-2.085828"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.703197"
                        y3="-0.825984"
                        z3="-1.398132"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.656617"
                        y3="-2.089653"
                        z3="-0.687908"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.638936"
                        y3="2.121159"
                        z3="-0.161942"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.527253"
                        y3="1.364626"
                        z3="-1.786085"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.13261"
                        y3="1.681428"
                        z3="-1.053755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.277411"
                        y3="-1.245168"
                        z3="-0.412757"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.52651"
                        y3="-1.197525"
                        z3="1.852707"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.284711"
                        y3="0.358756"
                        z3="1.45691"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.041817"
                        y3="-1.483373"
                        z3="-1.265028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.28867"
                        y3="-1.06144"
                        z3="0.474871"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.853783"
                        y3="0.210799"
                        z3="-0.683646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,6,7,9,10,8,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,10.1,11.1/rA:26O1O1NCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s8;s2s9;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
