<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292253</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="1.33592"
                        y3="1.88572"
                        z3="-0.05894"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.46361"
                        y3="-0.10057"
                        z3="-0.39795"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.18163"
                        y3="-0.53239"
                        z3="-0.63078"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.89134"
                        y3="0.80129"
                        z3="0.17367"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12136"
                        y3="-1.3619"
                        z3="0.20403"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08764"
                        y3="0.3505"
                        z3="1.65544"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58658"
                        y3="-1.11902"
                        z3="1.67096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.65479"
                        y3="0.88655"
                        z3="0.01948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.12887"
                        y3="-0.52088"
                        z3="0.02262"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.83381"
                        y3="-0.43956"
                        z3="-2.11744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61324"
                        y3="-1.04857"
                        z3="-0.50249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63747"
                        y3="2.04451"
                        z3="-0.22881"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.40361"
                        y3="-0.9537"
                        z3="-0.09677"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.02791"
                        y3="-2.41433"
                        z3="-0.07623"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.14435"
                        y3="0.42757"
                        z3="1.9503"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.52229"
                        y3="0.98918"
                        z3="2.35026"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.23903"
                        y3="-1.26175"
                        z3="2.38312"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.38227"
                        y3="-1.82002"
                        z3="1.96029"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.19321"
                        y3="-0.09959"
                        z3="-2.29718"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.93171"
                        y3="-1.4148"
                        z3="-2.60635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.49834"
                        y3="0.26016"
                        z3="-2.63605"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.31335"
                        y3="-0.39188"
                        z3="-1.03213"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.70903"
                        y3="-2.05111"
                        z3="-0.93368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.95675"
                        y3="-1.10844"
                        z3="0.53491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.46997"
                        y3="2.28719"
                        z3="-1.28643"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.71721"
                        y3="1.93753"
                        z3="-0.07857"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.29797"
                        y3="2.91453"
                        z3="0.35073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.64899"
                        y3="-2.02261"
                        z3="-0.03376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.39218"
                        y3="-0.37533"
                        z3="-0.1294"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.28693"
                        y3="0.90323"
                        z3="-0.34378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C11H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13085.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=000292253.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">000292253</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 13 29 30 4 5 10 11 6 8 12 7 9 14 7 15 16 17 18 9 13 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2118 1.3936 1.0049 1.0207 1.5843 1.584 1.5296 1.5272 1.5612 1.5561 1.5048 1.558 1.5177 1.0931 1.5527 1.0998 1.1001 1.0996 1.0992 1.4851 1.3515 1.0966 1.0953 1.0955 1.0963 1.0955 1.0944 1.098 1.0954 1.0991 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">13 13 29 4 4 4 5 5 10 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 15 5 5 5 6 6 17 1 1 4 5 5 8 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">29 30 30 5 10 11 10 11 11 6 8 12 8 12 12 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 4 9 9 8 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.5349 117.3177 114.4982 92.8997 113.6244 114.432 113.0661 113.9653 108.3792 102.4631 100.2448 117.9578 103.5794 115.4723 114.891 102.3985 101.4323 115.2319 105.792 114.6472 115.6234 104.0157 110.7962 111.5422 111.9451 112.1668 106.4845 103.5622 111.4296 111.3813 111.8152 111.8769 106.8725 127.5939 127.0208 105.3693 105.2149 127.596 127.1858 113.02 111.0672 111.1569 106.6528 107.0067 107.6485 110.8296 110.9891 113.0996 107.5879 106.8744 107.1918 111.3841 111.8017 111.0876 107.7033 106.6078 108.0261 122.7144 115.987 121.1477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">29 29 30 30 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 8 8 8 3 3 3 9 9 9 14 14 14 3 3 7 7 14 14 4 4 4 15 15 15 16 16 16 1 1 4 4 5 5 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">9 28 9 28 6 8 12 6 8 12 6 8 12 7 9 14 7 9 14 7 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 1 9 1 9 1 9 25 26 27 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 8 13 8 13 8 13 5 17 18 5 17 18 5 17 18 5 13 5 13 2 28 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">156.3972 -28.0271 12.0947 -172.3295 -53.639 52.8781 178.3393 -170.4042 -63.8871 61.5742 64.3769 170.894 -63.6448 54.5703 -54.6221 179.7133 171.8083 62.616 -63.0486 -63.8366 -173.0289 61.3065 53.1213 172.9455 -67.2228 -51.1357 68.6885 -171.4798 -178.4865 -58.6624 61.1693 70.1464 -170.3661 -49.8482 175.3791 -65.1334 55.3845 -57.7875 61.6999 -177.7822 34.0676 -86.3854 155.1738 -69.8644 169.6825 51.2417 163.6452 43.1922 -75.2487 147.2422 -34.142 -107.137 71.4789 19.7205 -161.6637 -57.1608 63.3939 -175.8449 -178.7267 -58.1721 62.5891 60.7596 -178.6858 -57.9246 -36.0894 -156.4436 84.3135 69.7581 -50.5961 -169.839 -161.616 78.0298 -41.2131 36.216 -144.4119 -70.3333 109.0388 161.62 -19.0079 1.1931 121.2849 -118.8727 120.8694 -119.0388 0.8037 -119.4944 0.5974 120.4398 177.4751 -1.9004 -1.1512 179.4733 173.1809 -2.1718 -7.5796 177.0677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 6138 LenP2D= 21506.</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= 164 RedAO= T EigKep= 1.10D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 8 out of a maximum of 180</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="84">0.00374 0.00406 0.00507 0.00560 0.00885 0.01036 0.01152 0.01795 0.02128 0.02333 0.02366 0.02844 0.03600 0.03806 0.04102 0.04458 0.04538 0.04741 0.05200 0.05277 0.05364 0.05396 0.05626 0.05645 0.05670 0.05766 0.05841 0.06045 0.06658 0.06996 0.07048 0.07782 0.08980 0.09356 0.11074 0.12018 0.13063 0.14806 0.15968 0.15981 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16031 0.16058 0.16196 0.18243 0.20475 0.22159 0.22342 0.23518 0.25088 0.25205 0.25419 0.26536 0.27003 0.29247 0.29601 0.29960 0.31007 0.32234 0.33678 0.33719 0.33763 0.33804 0.33839 0.33875 0.33935 0.34065 0.34113 0.34181 0.34196 0.34205 0.34289 0.34432 0.35661 0.42932 0.46883 0.48778 0.55249 0.75646</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.91917054D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00180267 0.00000288 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000264 0.00000077 0.00000077</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">2.42534 2.60017 1.91970 1.95071 3.00546 2.99226 2.92326 2.92012 2.99067 2.92485 2.88118 2.96633 2.88216 2.08470 2.96729 2.08892 2.08674 2.08485 2.08817 2.76197 2.61217 2.08522 2.09131 2.09025 2.09010 2.09171 2.08319 2.08840 2.08966 2.08809 2.07385 2.12797 2.03456 2.12065 1.62940 1.98135 1.99038 1.98001 1.99376 1.88330 1.76953 1.75177 2.08179 1.79962 2.00865 2.00965 1.78245 1.76612 2.01495 1.85184 1.99998 2.01814 1.82473 1.91271 1.93673 1.95305 1.96557 1.87160 1.78922 1.93990 1.94421 1.96266 1.94887 1.87964 2.21396 2.21903 1.84946 1.85086 2.27865 2.15208 1.96492 1.92588 1.92959 1.88110 1.88421 1.87506 1.92501 1.92228 1.98356 1.87289 1.87714 1.87890 1.94506 1.94301 1.92472 1.89296 1.86506 1.89044 2.13234 2.03235 2.11848 -3.11910 0.01645 0.01818 -3.12945 -0.94063 0.90572 3.11727 -2.98968 -1.14333 1.06822 1.12672 2.97307 -1.09857 0.98783 -0.92107 -3.11365 3.03801 1.12910 -1.06347 -1.07671 -2.98561 1.10500 0.92210 3.02450 -1.18688 -0.91007 1.19233 -3.01905 -3.13731 -1.03491 1.03689 1.23651 -2.98263 -0.87292 3.08187 -1.13728 0.97243 -0.98203 1.08201 -3.09147 0.57618 -1.51986 2.69966 -1.23227 2.95489 0.89121 2.84814 0.75210 -1.31157 2.58970 -0.59092 -1.87136 1.23121 0.33078 -2.84984 -0.97439 1.14152 -3.04280 -3.08316 -0.96725 1.13162 1.10976 -3.05751 -0.95864 -0.66055 -2.76111 1.42585 1.18224 -0.91832 -3.01454 -2.85213 1.33050 -0.76572 0.61003 -2.59204 -1.24457 1.83655 2.80048 -0.40159 0.04684 2.13155 -2.03631 2.11565 -2.08282 0.03250 -2.05754 0.02718 2.14250 3.09378 0.00715 -0.00864 -3.09526 -3.09797 0.04996 -0.02593 3.12200</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">0.00001 -0.00023 -0.00007 -0.00013 0.00005 -0.00011 0.00003 0.00007 -0.00006 0.00008 0.00008 0.00004 -0.00003 0.00005 0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00012 0.00001 0.00006 0.00003 0.00004 0.00007 0.00001 0.00002 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00005 0.00010 -0.00015 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00008 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00005 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">0.00041 -0.00019 -0.00006 0.00013 0.00000 -0.00010 0.00005 0.00007 0.00005 -0.00016 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00024 0.00019 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00022 0.00025 0.00002 0.00005 0.00000 0.00001 0.00002 -0.00007 0.00001 -0.00009 0.00007 0.00001 -0.00006 0.00004 -0.00007 0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00010 -0.00011 0.00000 0.00009 -0.00001 0.00016 -0.00017 -0.00003 -0.00003 -0.00006 0.00007 0.00005 0.00001 -0.00007 -0.00003 0.00001 0.00000 0.00006 0.00004 -0.00006 -0.00002 -0.00009 0.00008 0.00005 0.00004 -0.00006 0.00006 0.00000 0.00010 0.00012 0.00008 0.00010 0.00004 0.00004 0.00006 0.00001 0.00001 0.00003 0.00007 0.00006 0.00009 0.00015 0.00014 0.00014 0.00021 0.00020 0.00020 0.00014 0.00013 0.00013 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00005 -0.00002 0.00002 -0.00003 -0.00004 -0.00011 -0.00008 -0.00002 -0.00008 -0.00005 -0.00005 -0.00011 -0.00008 -0.00025 -0.00022 -0.00028 -0.00017 -0.00013 -0.00019 -0.00019 -0.00015 -0.00022 -0.00009 -0.00023 -0.00010 -0.00024 -0.00013 -0.00028 -0.00048 -0.00043 -0.00045 -0.00050 -0.00045 -0.00047 -0.00051 -0.00046 -0.00048 -0.00029 -0.00027 -0.00038 -0.00026 -0.00025 -0.00036 -0.00027 -0.00025 -0.00036 -0.00028 -0.00064 -0.00022 -0.00058 -0.00025 -0.00061 0.00031 0.00030 0.00039 0.00029 0.00027 0.00037 0.00036 0.00035 0.00044 0.00018 0.00050 0.00033 0.00065 0.00024 0.00021 -0.00017 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">-0.00074 -0.00036 -0.00004 -0.00062 0.00019 -0.00043 0.00003 0.00017 -0.00021 0.00037 0.00026 0.00016 -0.00005 0.00019 0.00016 0.00013 0.00009 0.00005 0.00015 0.00019 -0.00006 0.00011 0.00026 0.00016 0.00018 0.00026 0.00012 0.00012 0.00025 0.00012 -0.00002 -0.00009 0.00026 -0.00015 -0.00003 0.00028 0.00021 0.00004 -0.00048 -0.00001 0.00048 0.00020 0.00024 -0.00047 -0.00004 -0.00039 -0.00075 0.00021 -0.00004 0.00070 0.00012 -0.00024 -0.00014 -0.00057 0.00045 0.00000 0.00027 -0.00003 -0.00009 -0.00042 0.00044 -0.00001 -0.00015 0.00021 0.00033 0.00034 -0.00062 0.00044 0.00009 -0.00044 -0.00001 0.00008 -0.00018 0.00013 0.00023 -0.00024 0.00002 -0.00013 0.00010 -0.00015 0.00018 -0.00004 -0.00004 0.00015 -0.00015 -0.00001 0.00011 -0.00005 0.00027 -0.00085 0.00058 -0.00253 -0.00339 -0.00058 -0.00145 0.00054 0.00021 0.00002 0.00043 0.00010 -0.00009 0.00005 -0.00028 -0.00048 0.00105 0.00046 0.00063 0.00136 0.00077 0.00094 0.00098 0.00039 0.00056 -0.00059 -0.00038 -0.00074 -0.00073 -0.00052 -0.00089 -0.00013 0.00009 -0.00028 -0.00103 -0.00128 -0.00136 -0.00123 -0.00148 -0.00155 -0.00155 -0.00179 -0.00187 -0.00244 -0.00207 -0.00196 -0.00267 -0.00230 -0.00218 -0.00179 -0.00142 -0.00131 -0.00184 -0.00054 -0.00140 -0.00009 -0.00205 -0.00075 0.00467 0.00474 0.00466 0.00381 0.00387 0.00380 0.00481 0.00487 0.00480 -0.00267 -0.00240 -0.00268 -0.00249 -0.00223 -0.00251 -0.00215 -0.00189 -0.00216 -0.00068 0.00104 -0.00015 0.00157 -0.00071 0.00100 0.00304 0.00248 0.00264 0.00227 0.00171 0.00188 0.00243 0.00187 0.00203 0.00214 0.00055 0.00083 -0.00075 -0.00245 -0.00155 -0.00045 0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00032 -0.00055 -0.00010 -0.00049 0.00019 -0.00052 0.00008 0.00024 -0.00016 0.00021 0.00029 0.00018 -0.00004 0.00018 0.00020 0.00012 0.00007 0.00002 0.00013 -0.00005 0.00013 0.00007 0.00024 0.00015 0.00016 0.00026 0.00008 0.00009 0.00024 0.00011 -0.00002 -0.00013 0.00004 0.00010 -0.00002 0.00033 0.00020 0.00005 -0.00046 -0.00008 0.00049 0.00012 0.00031 -0.00046 -0.00009 -0.00035 -0.00082 0.00025 -0.00003 0.00072 0.00014 -0.00027 -0.00015 -0.00057 0.00042 -0.00003 0.00027 0.00004 -0.00012 -0.00042 0.00041 -0.00001 -0.00020 0.00031 0.00022 0.00034 -0.00052 0.00043 0.00025 -0.00061 -0.00005 0.00005 -0.00025 0.00020 0.00028 -0.00023 -0.00005 -0.00016 0.00011 -0.00015 0.00025 0.00000 -0.00010 0.00013 -0.00024 0.00007 0.00016 -0.00001 0.00020 -0.00078 0.00058 -0.00243 -0.00327 -0.00050 -0.00134 0.00058 0.00025 0.00008 0.00044 0.00011 -0.00006 0.00012 -0.00022 -0.00039 0.00120 0.00059 0.00076 0.00157 0.00097 0.00113 0.00112 0.00051 0.00068 -0.00059 -0.00033 -0.00075 -0.00078 -0.00052 -0.00094 -0.00015 0.00011 -0.00030 -0.00108 -0.00139 -0.00143 -0.00125 -0.00156 -0.00160 -0.00159 -0.00191 -0.00195 -0.00270 -0.00229 -0.00224 -0.00284 -0.00243 -0.00238 -0.00198 -0.00157 -0.00152 -0.00193 -0.00077 -0.00149 -0.00034 -0.00218 -0.00102 0.00419 0.00431 0.00422 0.00331 0.00342 0.00333 0.00430 0.00441 0.00432 -0.00295 -0.00267 -0.00306 -0.00276 -0.00248 -0.00287 -0.00241 -0.00214 -0.00252 -0.00096 0.00040 -0.00037 0.00099 -0.00097 0.00039 0.00335 0.00278 0.00303 0.00256 0.00199 0.00224 0.00279 0.00222 0.00247 0.00232 0.00105 0.00116 -0.00010 -0.00222 -0.00133 -0.00062 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">2.42502 2.59961 1.91960 1.95022 3.00566 2.99174 2.92334 2.92036 2.99050 2.92506 2.88147 2.96651 2.88212 2.08489 2.96748 2.08904 2.08681 2.08487 2.08830 2.76193 2.61230 2.08529 2.09155 2.09040 2.09026 2.09197 2.08327 2.08849 2.08990 2.08820 2.07383 2.12784 2.03460 2.12074 1.62938 1.98168 1.99058 1.98005 1.99331 1.88322 1.77002 1.75188 2.08210 1.79916 2.00855 2.00929 1.78163 1.76637 2.01492 1.85256 2.00013 2.01787 1.82458 1.91213 1.93716 1.95303 1.96585 1.87164 1.78911 1.93947 1.94462 1.96266 1.94867 1.87995 2.21418 2.21937 1.84894 1.85129 2.27889 2.15148 1.96487 1.92592 1.92934 1.88130 1.88450 1.87483 1.92496 1.92212 1.98367 1.87275 1.87739 1.87890 1.94496 1.94314 1.92448 1.89303 1.86522 1.89042 2.13254 2.03157 2.11905 -3.12152 0.01318 0.01768 -3.13079 -0.94004 0.90597 3.11735 -2.98923 -1.14322 1.06815 1.12684 2.97285 -1.09896 0.98903 -0.92048 -3.11289 3.03958 1.13007 -1.06234 -1.07559 -2.98510 1.10568 0.92151 3.02417 -1.18763 -0.91085 1.19181 -3.01999 -3.13746 -1.03480 1.03659 1.23544 -2.98402 -0.87436 3.08062 -1.13884 0.97083 -0.98363 1.08010 -3.09342 0.57348 -1.52215 2.69742 -1.23510 2.95246 0.88883 2.84615 0.75053 -1.31309 2.58777 -0.59169 -1.87285 1.23087 0.32860 -2.85086 -0.97020 1.14583 -3.03858 -3.07985 -0.96382 1.13495 1.11406 -3.05309 -0.95432 -0.66350 -2.76378 1.42279 1.17948 -0.92079 -3.01741 -2.85455 1.32836 -0.76825 0.60907 -2.59164 -1.24494 1.83753 2.79951 -0.40120 0.05019 2.13433 -2.03328 2.11821 -2.08083 0.03475 -2.05475 0.02939 2.14497 3.09609 0.00821 -0.00748 -3.09537 -3.10019 0.04863 -0.02655 3.12226</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">0.000229 0.000038 0.008555 0.001803</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.043438e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 13 29 30 4 5 10 11 6 8 12 7 9 14 7 15 16 17 18 9 13 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2834 1.3759 1.0159 1.0323 1.5904 1.5834 1.5469 1.5453 1.5826 1.5478 1.5247 1.5697 1.5252 1.1032 1.5702 1.1054 1.1043 1.1033 1.105 1.4616 1.3823 1.1035 1.1067 1.1061 1.106 1.1069 1.1024 1.1051 1.1058 1.105 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">13 13 29 4 4 4 5 5 10 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 15 5 5 5 6 6 17 1 1 4 5 5 8 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">29 30 30 5 10 11 10 11 11 6 8 12 8 12 12 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 4 9 9 8 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">121.9238 116.5717 121.504 93.3576 113.5231 114.0402 113.446 114.2342 107.9054 101.3867 100.3688 119.2778 103.1105 115.0869 115.1443 102.1268 101.1914 115.4481 106.1026 114.5906 115.6307 104.5492 109.59 110.9667 111.9018 112.6191 107.2345 102.5149 111.1478 111.3948 112.4524 111.6621 107.6955 126.8506 127.1408 105.9665 106.0464 130.5568 123.3053 112.5814 110.3445 110.5571 107.7794 107.9575 107.4329 110.2951 110.1383 113.6495 107.309 107.5525 107.6532 111.4439 111.3264 110.2786 108.4587 106.8602 108.314 122.1741 116.4451 121.3799</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">29 29 30 30 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 8 8 8 3 3 3 9 9 9 14 14 14 3 3 7 7 14 14 4 4 4 15 15 15 16 16 16 1 1 4 4 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 28 9 28 6 8 12 6 8 12 6 8 12 7 9 14 7 9 14 7 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 1 9 1 9 1 9 25 26 27 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 8 13 8 13 8 13 5 17 18 5 17 18 5 17 18 5 13 5 13 2 28 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-178.7111 0.9426 1.0419 -179.3044 -53.8939 51.8939 178.6063 -171.2959 -65.5081 61.2043 64.5564 170.3442 -62.9434 56.5984 -52.7736 -178.399 174.0649 64.6929 -60.9325 -61.6909 -171.0629 63.3117 52.8327 173.2912 -68.0034 -52.1429 68.3156 -172.979 -179.7545 -59.296 59.4095 70.847 -170.8921 -50.0147 176.578 -65.1612 55.7162 -56.2663 61.9946 -177.1281 33.0124 -87.0814 154.6788 -70.6037 169.3025 51.0627 163.1863 43.0924 -75.1473 148.3788 -33.8572 -107.2211 70.543 18.9522 -163.2838 -55.8286 65.4045 -174.3394 -176.6522 -55.4191 64.837 63.5847 -175.1822 -54.9262 -37.8469 -158.1998 81.6954 67.7372 -52.6156 -172.7205 -163.4151 76.2321 -43.8728 34.9523 -148.5128 -71.3085 105.2265 160.4557 -23.0094 2.6838 122.1291 -116.6718 121.218 -119.3367 1.8624 -117.8882 1.5571 122.7562 177.2603 0.4099 -0.4953 -177.3456 -177.5005 2.8627 -1.4857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.335919"
                                 y3="1.885716"
                                 z3="-0.058941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.463606"
                                 y3="-0.100565"
                                 z3="-0.397952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.181628"
                                 y3="-0.532392"
                                 z3="-0.630775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.891339"
                                 y3="0.801291"
                                 z3="0.173674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.121364"
                                 y3="-1.361898"
                                 z3="0.204032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.087645"
                                 y3="0.350496"
                                 z3="1.655444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.586582"
                                 y3="-1.119018"
                                 z3="1.670957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.654785"
                                 y3="0.886546"
                                 z3="0.019484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.12887"
                                 y3="-0.520879"
                                 z3="0.022618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.833809"
                                 y3="-0.439559"
                                 z3="-2.117443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.613244"
                                 y3="-1.048566"
                                 z3="-0.502487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.637468"
                                 y3="2.044505"
                                 z3="-0.228809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.403609"
                                 y3="-0.953702"
                                 z3="-0.096767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.02791"
                                 y3="-2.41433"
                                 z3="-0.076233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.144354"
                                 y3="0.427566"
                                 z3="1.950303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.522291"
                                 y3="0.989175"
                                 z3="2.35026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.239031"
                                 y3="-1.26175"
                                 z3="2.383116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.382267"
                                 y3="-1.820023"
                                 z3="1.960292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.193205"
                                 y3="-0.099591"
                                 z3="-2.297176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.931708"
                                 y3="-1.414801"
                                 z3="-2.606348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.498337"
                                 y3="0.260159"
                                 z3="-2.636046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.313351"
                                 y3="-0.391879"
                                 z3="-1.032133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.709028"
                                 y3="-2.051108"
                                 z3="-0.933677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.956748"
                                 y3="-1.108442"
                                 z3="0.534912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.469965"
                                 y3="2.287191"
                                 z3="-1.28643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.717213"
                                 y3="1.937529"
                                 z3="-0.078565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.297974"
                                 y3="2.914532"
                                 z3="0.350732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.648994"
                                 y3="-2.022609"
                                 z3="-0.033761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.392181"
                                 y3="-0.375326"
                                 z3="-0.129402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.286925"
                                 y3="0.903232"
                                 z3="-0.343777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.930408 0.000000 3.537271 4.671068 0.000000 2.488125 4.483932 1.584335 0.000000 3.569289 3.847773 1.584027 2.296338 0.000000 3.342107 5.013360 2.452574 1.561216 2.443888 0.000000 3.964465 4.660650 2.448710 2.454042 1.557975 1.552667 0.000000 1.211790 3.006346 2.410111 1.556131 2.385784 2.449444 2.879348 0.000000 2.416862 2.409260 2.401136 2.419131 1.517666 2.887621 2.453073 1.485130 0.000000 3.788410 4.641050 1.529633 2.606192 2.597601 3.863068 3.856781 2.922486 2.904924 0.000000 4.939902 6.151239 1.527226 2.616127 2.608987 2.990233 2.972571 3.833683 3.815443 2.478984 0.000000 2.982465 5.536325 2.647596 1.504753 3.753599 2.592756 3.836841 2.580105 3.781142 3.222325 3.254862 0.000000 3.033758 1.393610 3.649190 3.742970 2.575382 4.118256 3.477559 2.541341 1.351498 3.850760 5.034126 5.033586 0.000000 4.511178 4.200916 2.276021 3.338889 1.093113 3.430161 2.245578 3.372094 2.221051 2.952242 2.954819 4.742907 2.836572 0.000000 4.274993 6.102658 2.917246 2.205930 3.216230 1.099780 2.212828 3.431312 3.915292 4.360733 2.900862 2.760426 5.175168 4.081979 0.000000 3.171905 4.962618 3.411226 2.215632 3.208517 1.100139 2.215866 2.613151 3.228701 4.700925 4.081989 3.001489 4.280608 4.209053 1.762515 0.000000 4.131991 4.413680 3.410832 3.227307 2.210955 2.211089 1.099627 3.220991 2.629193 4.699150 4.062958 4.612453 3.306072 2.729120 2.953242 2.376416 0.000000 5.019795 5.656884 2.900324 3.210031 2.210024 2.211535 1.099199 3.904079 3.427560 4.339863 2.859323 4.448805 4.394868 2.516926 2.373296 2.963651 1.766085 0.000000 3.202645 3.781875 2.203265 2.844806 2.819293 4.179277 4.170537 2.559773 2.536611 1.096649 3.463758 3.496663 3.233758 3.215509 4.876798 4.826594 4.822639 4.854692 0.000000 4.746033 5.091465 2.178071 3.555449 2.925353 4.615567 4.301388 3.835121 3.457823 1.095312 2.718073 4.256476 4.199399 2.866599 5.062400 5.524010 5.127261 4.606670 1.758065 0.000000 4.161359 5.455279 2.179347 2.925029 3.548685 4.312043 4.613426 3.475649 3.818472 1.095514 2.740046 2.999673 4.811089 3.983427 4.634648 5.132970 5.525092 5.046479 1.762262 1.768457 0.000000 5.267851 6.812796 2.173724 2.956986 3.557783 3.567626 3.907774 4.299578 4.567545 2.707083 1.096318 3.064291 5.820153 3.974692 3.306504 4.597598 5.004000 3.837094 3.739211 3.032614 2.508379 0.000000 5.711860 6.495616 2.175132 3.558989 2.909536 3.885889 3.486787 4.566570 4.240939 2.741321 1.095532 4.291751 5.295637 2.838227 3.844479 4.980902 4.507245 3.191982 3.753732 2.522218 3.115411 1.768599 0.000000 5.267317 6.565592 2.200389 2.836104 2.865855 2.622525 2.628383 4.157982 4.159321 3.462551 1.094430 3.502120 5.399666 3.264496 2.241124 3.690808 3.694911 2.239876 4.354389 3.749954 3.749001 1.759619 1.762594 0.000000 3.088834 5.552557 2.909136 2.162085 4.166060 3.542821 4.596603 2.860381 4.043860 2.920692 3.612330 1.097960 5.188763 5.064425 3.793342 3.975984 5.383421 5.236230 3.079687 3.966945 2.435391 3.261925 4.525544 4.130149 0.000000 4.053511 6.516008 2.960315 2.165289 4.207673 2.860236 4.116175 3.533348 4.565782 3.654419 3.017827 1.095384 5.880677 5.115763 2.593157 3.408262 5.003463 4.478640 4.188392 4.562437 3.292406 2.586661 4.079278 3.116355 1.771110 0.000000 2.857217 5.685418 3.585830 2.159280 4.437768 2.884578 4.303324 2.834735 4.218919 4.190139 4.261932 1.099123 5.372635 5.494737 3.075709 2.882151 4.892269 5.001380 4.280183 5.255625 4.000835 4.111741 5.319620 4.355430 1.761657 1.775689 0.000000 4.123082 2.119075 4.153413 4.533365 2.857966 4.737881 3.767160 3.527448 2.137557 4.356340 5.372114 5.912125 1.098520 2.705747 5.737251 4.981109 3.496873 4.502039 3.853822 4.450737 5.402154 6.261436 5.433145 5.708190 6.091747 6.669399 6.332594 0.000000 3.802369 1.004920 5.598517 5.421427 4.632126 5.808699 5.346256 3.947482 3.270091 5.591726 7.047583 6.497856 2.071232 4.868015 6.906236 5.671210 4.934283 6.308583 4.733569 5.963184 6.433141 7.758249 7.340455 7.415223 6.541595 7.476320 6.590262 2.400289 0.000000 2.202914 1.020666 4.702271 4.211418 4.128843 4.841411 4.811726 2.657141 2.611425 4.682887 6.216647 5.056221 2.071102 4.697439 5.915053 4.666406 4.627391 5.875900 3.793748 5.318775 5.344789 6.761271 6.710258 6.618337 5.043009 6.098342 5.054599 3.010583 1.703601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2254949 0.7081988 0.6493895</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.89876 -9.89690 -9.88705 -9.88451 -9.88162 -9.87413 -9.86935 -9.86863 -0.96090 -0.84066 -0.79868 -0.69577 -0.68498 -0.66382 -0.61894 -0.59848 -0.59200 -0.53982 -0.51116 -0.49541 -0.45714 -0.45468 -0.42411 -0.41504 -0.40354 -0.39683 -0.37453 -0.36565 -0.35098 -0.34351 -0.34138 -0.33102 -0.33033 -0.32565 -0.31683 -0.30412 -0.29405 -0.29053 -0.28254 -0.27681 -0.26558 -0.24664 -0.18182 -0.17681</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.05853 0.05028 0.06277 0.07694 0.09611 0.09961 0.10998 0.11296 0.12203 0.12992 0.13536 0.14264 0.14489 0.14745 0.15643 0.16825 0.17175 0.17851 0.18145 0.19135 0.19725 0.19879 0.20930 0.21473 0.22564 0.23870 0.24633 0.24905 0.25446 0.26392 0.27029 0.27824 0.28953 0.29507 0.30778 0.32224 0.33961 0.34565 0.35272 0.36071 0.37675 0.38826 0.39105 0.39945 0.40771 0.42273 0.43393 0.43687 0.44532 0.47134 0.47829 0.48253 0.50456 0.51086 0.52777 0.53687 0.54621 0.55795 0.57096 0.58580 0.60682 0.61524 0.63262 0.63444 0.67174 0.69861 0.74141 0.76725 0.79375 0.84156 0.87385 0.88999 0.90863 0.91597 0.93439 0.96078 0.97010 0.98305 0.99331 1.02200 1.05816 1.08327 1.09339 1.10248 1.11614 1.13571 1.14367 1.15607 1.17269 1.20317 1.20790 1.22522 1.24155 1.25808 1.27267 1.28867 1.32077 1.35924 1.40082 1.41682 1.52887 1.72829 22.39961 22.54572 22.61064 22.62811 22.65098 22.66825 22.67786 22.70215 22.72009 22.73199 22.75331 31.46068 41.58154</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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  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">13  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13239 0.85928 0.96706 0.84031 1.24267 1.17568 1.00261 0.35239 0.27915 0.35943 1.15915 0.83128 0.82998 0.74006 0.96785 1.00044 1.16206 0.16087 0.19736 0.51923 1.17441 0.81396 0.72257 0.49059 0.85922 0.83674 0.86153 -0.05217 0.02560 -0.08033 1.17434 0.81382 0.71784 0.54002 0.86453 0.87774 0.84543 -0.00858 -0.03252 -0.02969 1.17434 0.81395 0.71741 0.68459 0.85684 0.90901 0.85209 0.08710 0.24906 0.07944 1.17429 0.81415 0.72116 0.63396 0.92074 0.87010 0.86845 0.27669 0.13617 0.12644 1.17431 0.81415 0.72387 0.61719 0.91593 0.86818 0.87170 0.23572 0.13085 0.13083 1.17456 0.81361 0.78390 0.33519 0.91714 0.89269 0.68667 0.15355 0.11514 0.19220 1.17423 0.81397 0.74029 0.30899 0.90972 0.88442 0.85239 -0.16515 -0.17801 0.23733 1.17420 0.81422 0.72285 0.70917 0.93151 0.92372 0.87595 0.23919 0.23636 0.14717 1.17420 0.81422 0.72369 0.71404 0.88508 0.91736 0.93027 0.16395 0.23325 0.24980 1.17416 0.81427 0.72228 0.72701 0.91444 0.90312 0.92814 0.21813 0.19157 0.24719 1.17441 0.81406 0.75541 0.55740 0.90502 0.91506 0.76387 0.10970 0.20622 0.21763 0.52232 0.21750 0.51738 0.24418 0.51732 0.24491 0.51754 0.25544 0.51953 0.24868 0.51390 0.23892 0.51476 0.27188 0.51487 0.26912 0.51462 0.26391 0.51451 0.26577 0.51822 0.24409 0.51343 0.26064 0.51502 0.27042 0.51027 0.25567 0.51696 0.23245 0.50639 0.19719 0.48269 0.16440</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7000 -2.6446 0.7711</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8422</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.7531 -82.2729 -80.7084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8116 2.2403 0.0993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8251 -5.6948 -4.1303 -4.8116 2.2403 0.0993</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">84.3167 -14.6215 12.2724 4.7484 -5.2420 11.8454 -0.7158 5.1406 2.5777 -0.9636</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1216.3441 -753.1616 -617.3677 -16.9536 24.7649 -17.0612 12.0510 10.8508 1.5698 -367.9974 -377.9471 -220.8285 -7.8891 1.8645 6.0778</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.408709"
                                 y3="1.887258"
                                 z3="-0.095278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.465685"
                                 y3="0.001035"
                                 z3="-0.173382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.191695"
                                 y3="-0.554316"
                                 z3="-0.638032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.864547"
                                 y3="0.791525"
                                 z3="0.143717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.134309"
                                 y3="-1.398636"
                                 z3="0.184361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.058616"
                                 y3="0.33499"
                                 z3="1.646552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.607356"
                                 y3="-1.168895"
                                 z3="1.663363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.674547"
                                 y3="0.837748"
                                 z3="-0.013201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1226"
                                 y3="-0.553321"
                                 z3="0.006101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.878241"
                                 y3="-0.481233"
                                 z3="-2.151102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.651052"
                                 y3="-1.036475"
                                 z3="-0.477933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.593823"
                                 y3="2.073786"
                                 z3="-0.241678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.453021"
                                 y3="-0.923165"
                                 z3="-0.056753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.042391"
                                 y3="-2.458144"
                                 z3="-0.108885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.11949"
                                 y3="0.450408"
                                 z3="1.934917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.463189"
                                 y3="0.96474"
                                 z3="2.33085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.213167"
                                 y3="-1.354643"
                                 z3="2.377092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.442272"
                                 y3="-1.842343"
                                 z3="1.928756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.153474"
                                 y3="-0.146822"
                                 z3="-2.354416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.009869"
                                 y3="-1.475105"
                                 z3="-2.619734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.569482"
                                 y3="0.218136"
                                 z3="-2.657614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.338723"
                                 y3="-0.36721"
                                 z3="-1.027931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.76638"
                                 y3="-2.050803"
                                 z3="-0.905757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.991667"
                                 y3="-1.074855"
                                 z3="0.569796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.466224"
                                 y3="2.304169"
                                 z3="-1.314975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.675844"
                                 y3="2.00161"
                                 z3="-0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.183641"
                                 y3="2.931616"
                                 z3="0.32121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.755295"
                                 y3="-1.977565"
                                 z3="-0.021633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.440871"
                                 y3="-0.275972"
                                 z3="-0.238581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.184343"
                                 y3="0.993982"
                                 z3="-0.195429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.791968 0.000000 3.608042 4.713332 0.000000 2.534846 4.413200 1.590423 0.000000 3.640906 3.879048 1.583437 2.309049 0.000000 3.395762 4.888045 2.455178 1.582592 2.449042 0.000000 4.061700 4.618661 2.452669 2.493736 1.569714 1.570220 0.000000 1.283433 2.918252 2.410626 1.547764 2.386355 2.451816 2.912175 0.000000 2.459382 2.414451 2.402263 2.403394 1.525173 2.870171 2.473499 1.461573 0.000000 3.881533 4.797254 1.546924 2.624175 2.617145 3.888563 3.885409 2.953215 2.943142 0.000000 5.017599 6.211573 1.545261 2.630519 2.627506 2.988345 2.963002 3.845556 3.835124 2.500129 0.000000 3.011880 5.468051 2.688071 1.524653 3.790700 2.622073 3.888095 2.593356 3.787088 3.268957 3.293520 0.000000 2.998425 1.375950 3.709163 3.739868 2.641682 4.100707 3.519245 2.503134 1.382301 3.959660 5.122674 5.039133 0.000000 4.581309 4.284661 2.285926 3.361562 1.103177 3.451937 2.263230 3.374324 2.235795 2.962680 2.993735 4.791969 2.930181 0.000000 4.316760 5.986739 2.913820 2.213513 3.228678 1.105410 2.232138 3.428096 3.903710 4.370836 2.883614 2.765727 5.173134 4.117177 0.000000 3.200178 4.757726 3.413578 2.230390 3.209536 1.104256 2.240250 2.608668 3.197451 4.727684 4.084222 3.020963 4.215343 4.224395 1.778941 0.000000 4.248748 4.349903 3.421277 3.279553 2.220528 2.237405 1.103253 3.276118 2.662853 4.739046 4.056618 4.677317 3.335674 2.731869 2.982452 2.416430 0.000000 5.112213 5.648457 2.882742 3.233788 2.224985 2.228813 1.105011 3.928741 3.454959 4.337740 2.811178 4.479935 4.467710 2.547716 2.390684 2.999999 1.783069 0.000000 3.288891 3.968565 2.218446 2.856140 2.845214 4.208212 4.214979 2.592717 2.583890 1.103451 3.489704 3.528146 3.342136 3.228464 4.890954 4.854643 4.883601 4.875116 0.000000 4.850555 5.309822 2.192728 3.577065 2.938605 4.634654 4.312854 3.870473 3.506012 1.106672 2.733713 4.311703 4.343399 2.864741 5.067910 5.546168 5.145736 4.583732 1.785524 0.000000 4.268625 5.618847 2.195020 2.945024 3.570783 4.335952 4.639007 3.523139 3.864949 1.106113 2.737672 3.046437 4.924183 3.998812 4.631177 5.163920 5.567741 5.029566 1.787094 1.783723 0.000000 5.337657 6.867738 2.190151 2.972705 3.577955 3.583969 3.917414 4.311374 4.583368 2.707118 1.106031 3.101828 5.898862 4.010293 3.306584 4.617813 5.018479 3.809795 3.742136 3.030649 2.475623 0.000000 5.796254 6.601897 2.188785 3.577316 2.922580 3.888797 3.469802 4.580432 4.265923 2.753089 1.106885 4.339139 5.406895 2.867236 3.839786 4.987365 4.487698 3.135471 3.774825 2.520809 3.106388 1.782410 0.000000 5.346003 6.588418 2.229285 2.861740 2.901361 2.623691 2.624819 4.176011 4.185325 3.496032 1.102374 3.539265 5.482719 3.327511 2.225012 3.695194 3.689927 2.199190 4.393652 3.776351 3.756409 1.781555 1.783392 0.000000 3.150669 5.561599 2.950348 2.185838 4.211029 3.579728 4.655140 2.903086 4.075843 2.967035 3.642026 1.105136 5.230611 5.114839 3.798024 4.011507 5.462474 5.264591 3.116283 4.024123 2.482916 3.274892 4.563293 4.158983 0.000000 4.086752 6.460851 3.018426 2.184872 4.250298 2.861492 4.145158 3.546807 4.577863 3.730270 3.071718 1.105802 5.904282 5.179910 2.560900 3.394464 5.038086 4.485087 4.248009 4.646946 3.366584 2.656311 4.147945 3.149368 1.793874 0.000000 2.825672 5.518075 3.615513 2.171016 4.457679 2.917983 4.352893 2.819393 4.190802 4.225296 4.305540 1.104972 5.312956 5.526024 3.104232 2.902810 4.954769 5.043984 4.292276 5.300805 4.047868 4.164951 5.369824 4.402563 1.775005 1.792108 0.000000 4.093357 2.107734 4.240792 4.560533 2.954218 4.762003 3.847152 3.500795 2.166779 4.469478 5.506582 5.947831 1.097434 2.840003 5.786767 4.954793 3.550257 4.630536 3.944992 4.602070 5.520253 6.383019 5.592489 5.847414 6.150382 6.732839 6.303397 0.000000 3.727480 1.015860 5.653568 5.425234 4.729854 5.845627 5.468025 3.934000 3.338819 5.656220 7.136597 6.476025 2.098444 4.987819 6.949105 5.673724 5.087117 6.462370 4.782803 6.067814 6.497708 7.820069 7.452490 7.518930 6.535252 7.475326 6.499009 2.404922 0.000000 1.990188 1.032271 4.662921 4.068110 4.108809 4.672244 4.744483 2.521247 2.585642 4.743996 6.185013 4.898875 2.056579 4.726148 5.741471 4.437051 4.578405 5.827732 3.892149 5.437376 5.409542 6.715377 6.722081 6.558106 4.959611 5.948617 4.806310 3.007388 1.787039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2190961 0.7005540 0.6392429</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 6130 LenP2D= 21438.</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= 164 RedAO= T EigKep= 1.11D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">-558.260216160260</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.378516090123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118299929864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.500259237761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121743147638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.509101026506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.991158211255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.459523258141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.950422231635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.583803271519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124280013378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.586559986857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002756715338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587583784238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023797381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587758079138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174294899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587758668127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000588990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907623485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148955358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907878088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907730219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907981732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907988426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907988620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907988624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.587907988637</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">-558.587907989</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">5.562773834424e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.040861405469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055820413335e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.75382562e-01 -1.04044988e+00 3.03369500e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048284752 0.074796542 -0.005847809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004410463 -0.001074159 0.008285503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007444198 -0.001979495 0.006942505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002003147 -0.003302728 -0.003426304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002226979 0.004536011 0.000432687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283758 0.001463615 0.002899333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641510 -0.007474464 0.005049949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040113386 -0.073277560 0.003371522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026260306 0.001934786 0.000707418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004047481 0.002528037 -0.003106682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003061263 0.001151274 0.004466355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208583 0.007435495 -0.002323622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021327574 0.002118517 -0.006097820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000994576 -0.006087480 -0.001680519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881128 0.000489803 -0.000542746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001692544 0.002555539 0.001186220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613379 -0.001235059 0.000820224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683931 -0.002203087 0.000870101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740184 0.001687952 0.000002898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001964537 -0.006735118 -0.002601340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005424871 0.003679811 -0.002983375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003707544 0.003556621 -0.004041788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082703 -0.006144132 -0.003646744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001932781 -0.000665245 0.005702626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017333 0.001540183 -0.004761473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006616574 -0.001041989 0.001925513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001335992 0.003111713 0.002311370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049844 0.001139262 -0.000194445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013666162 -0.007200874 -0.001176763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006449774 0.004696229 -0.002542791</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074796542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013892091</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599523142119</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599559930918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036788799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599556352624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003578294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599560772599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004419975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663262426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102489828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663299789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663320913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663585512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663598424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663599647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663599744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599663599752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-558.599663600</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.556949556126e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.029429524815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.050542725798e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.730291 -14.015130 -9.954104 -9.951393 -9.908234 -9.902184 -9.901908 -9.889323 -9.887897 -9.885669 -9.877795 -9.873009 -9.870767 -0.917139 -0.842257 -0.794509 -0.690610 -0.678648 -0.661070 -0.615861 -0.595788 -0.590376 -0.541001 -0.511414 -0.501219 -0.459391 -0.451222 -0.419782 -0.413438 -0.399012 -0.395759 -0.370148 -0.361816 -0.347198 -0.337062 -0.336681 -0.329923 -0.324512 -0.321096 -0.313159 -0.293774 -0.292869 -0.288147 -0.281416 -0.277390 -0.263349 -0.246719 -0.180727 -0.175277 -0.063220 0.046407 0.054383 0.075501 0.094550 0.098033 0.108818 0.111788 0.120490 0.129151 0.132546 0.140774 0.143449 0.145569 0.162478 0.163810 0.168853 0.175970 0.180377 0.188412 0.194831 0.195822 0.206196 0.215580 0.222652 0.234479 0.240006 0.245998 0.251458 0.258237 0.266172 0.277437 0.286529 0.299261 0.303304 0.317697 0.334797 0.343457 0.351764 0.358488 0.371651 0.380931 0.383312 0.393932 0.408685 0.413464 0.421563 0.430131 0.445658 0.460046 0.465059 0.475324 0.491956 0.503970 0.514623 0.526020 0.542782 0.546184 0.560844 0.580425 0.601173 0.617625 0.628123 0.636608 0.661072 0.699072 0.746402 0.767763 0.813255 0.837966 0.879132 0.901727 0.909702 0.916214 0.938461 0.959100 0.979762 0.989326 0.990842 1.026096 1.053144 1.077483 1.093036 1.106017 1.121378 1.135144 1.142838 1.162169 1.166169 1.193454 1.201367 1.219867 1.236662 1.251683 1.270208 1.283214 1.316407 1.358706 1.389143 1.407419 1.523998 1.729910 22.393557 22.547372 22.605816 22.624396 22.642944 22.660231 22.672249 22.692200 22.711973 22.723882 22.747689 31.453065 41.584788</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1475.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T05:44:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.210982 -0.568279 0.347861 0.237075 -0.423823 -0.542137 -0.482711 -0.064665 0.421825 -0.774349 -0.805853 -0.840304 -0.418762 0.260185 0.238446 0.237762 0.227018 0.231788 0.247178 0.213363 0.216006 0.221470 0.219716 0.237697 0.225930 0.214560 0.234056 0.250595 0.296417 0.352915</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               </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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.287779 -0.585184 0.333879 0.231361 -0.405067 -0.526252 -0.469159 -0.056677 0.412523 -0.757080 -0.790985 -0.823184 -0.379560 0.250690 0.230411 0.238373 0.223569 0.226968 0.243253 0.207336 0.211298 0.218907 0.214578 0.234074 0.223032 0.206535 0.236592 0.250938 0.309144 0.377467</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">4.06474374e-01 -1.19940978e+00 6.75756427e-02</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">1.0332 -3.0486 0.1718</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2235</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.8116 -82.8810 -80.6493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8829 -0.7031 0.4780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3024 -6.7671 -4.5353 -5.8829 -0.7031 0.4780</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.8024 -14.3251 10.1444 3.5870 -8.2156 -1.2581 0.8463 4.7432 2.6885 0.4708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1188.8647 -768.8260 -618.7597 -42.6242 -45.4194 -32.5428 16.0333 -9.6486 3.8710 -374.8561 -372.6389 -223.6849 -1.4937 -2.6434 -0.7999</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">-558.5996636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.697E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.538E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.403066,-5.0311445,-3.3719215,-4.3738243,-0.5227489,0.3553741</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4064744 -1.1994098 0.0675756</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.40870883"
                        y3="1.88725794"
                        z3="-0.09527781">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021250 0.000018947 -0.000057962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000086513 -0.000030422 0.000013768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000140503 0.000025528 0.000052507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000102499 -0.000204537 0.000010823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038819 0.000108069 -0.000094817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000118500 0.000108583 0.000031894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000144122 -0.000077539 -0.000011820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000215763 0.000062963 0.000184468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000278984 -0.000039422 0.000018906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000067179 -0.000012968 -0.000022942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032838 -0.000018741 0.000072806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000832 0.000098939 -0.000023086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000219948 0.000212657 -0.000007882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000031614 -0.000040256 -0.000029704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021301 0.000017455 -0.000035448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003776 0.000009505 0.000018562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012662 0.000005920 -0.000039794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000071468 0.000007353 0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016296 0.000003116 0.000020817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018733 -0.000047898 -0.000036642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000044942 -0.000001173 -0.000003884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007101 0.000015835 -0.000043774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005284 -0.000061099 -0.000050662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010186 -0.000035639 0.000004997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000026884 -0.000035499 -0.000030916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000048645 0.000011215 0.000044469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000040085 0.000004174 0.000002322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000066743 0.000018793 -0.000011905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000077261 -0.000001782 0.000043597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012473 -0.000122075 -0.000020276</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.46568473"
                        y3="0.00103513"
                        z3="-0.17338212"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.19169483"
                        y3="-0.55431607"
                        z3="-0.63803237"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86454731"
                        y3="0.79152519"
                        z3="0.14371734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1343088"
                        y3="-1.39863593"
                        z3="0.18436053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05861621"
                        y3="0.33499025"
                        z3="1.6465517"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60735551"
                        y3="-1.16889549"
                        z3="1.66336346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67454745"
                        y3="0.83774789"
                        z3="-0.0132011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.12259992"
                        y3="-0.55332096"
                        z3="0.00610109"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.87824119"
                        y3="-0.48123294"
                        z3="-2.15110158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65105172"
                        y3="-1.03647505"
                        z3="-0.4779334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5938228"
                        y3="2.07378631"
                        z3="-0.24167752"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45302073"
                        y3="-0.92316529"
                        z3="-0.05675304"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.04239133"
                        y3="-2.45814398"
                        z3="-0.1088852"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.11949042"
                        y3="0.45040841"
                        z3="1.9349174"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.46318917"
                        y3="0.96473951"
                        z3="2.33084991"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.21316693"
                        y3="-1.35464318"
                        z3="2.37709214"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.44227181"
                        y3="-1.84234267"
                        z3="1.92875563"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1534743"
                        y3="-0.14682239"
                        z3="-2.35441577"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.00986857"
                        y3="-1.47510468"
                        z3="-2.61973426"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.56948238"
                        y3="0.21813608"
                        z3="-2.65761362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.33872344"
                        y3="-0.36721049"
                        z3="-1.02793085"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.76637976"
                        y3="-2.05080254"
                        z3="-0.90575699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9916674"
                        y3="-1.07485482"
                        z3="0.56979612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.46622405"
                        y3="2.30416882"
                        z3="-1.31497518"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.67584364"
                        y3="2.00161027"
                        z3="-0.02530013"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18364053"
                        y3="2.93161592"
                        z3="0.32120978"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.75529475"
                        y3="-1.97756519"
                        z3="-0.02163282"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.44087074"
                        y3="-0.27597211"
                        z3="-0.23858076"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.18434253"
                        y3="0.99398208"
                        z3="-0.1954286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292253</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.40871"
                        y3="1.88726"
                        z3="-0.09528"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.46569"
                        y3="0.00104"
                        z3="-0.17338"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1917"
                        y3="-0.55432"
                        z3="-0.63803"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86455"
                        y3="0.79153"
                        z3="0.14372"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.13431"
                        y3="-1.39864"
                        z3="0.18436"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05862"
                        y3="0.33499"
                        z3="1.64655"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60736"
                        y3="-1.1689"
                        z3="1.66336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67455"
                        y3="0.83775"
                        z3="-0.0132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1226"
                        y3="-0.55332"
                        z3="0.0061"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.87824"
                        y3="-0.48123"
                        z3="-2.1511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65105"
                        y3="-1.03648"
                        z3="-0.47793"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.59382"
                        y3="2.07379"
                        z3="-0.24168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45302"
                        y3="-0.92317"
                        z3="-0.05675"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.04239"
                        y3="-2.45814"
                        z3="-0.10889"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.11949"
                        y3="0.45041"
                        z3="1.93492"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.46319"
                        y3="0.96474"
                        z3="2.33085"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.21317"
                        y3="-1.35464"
                        z3="2.37709"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.44227"
                        y3="-1.84234"
                        z3="1.92876"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.15347"
                        y3="-0.14682"
                        z3="-2.35442"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.00987"
                        y3="-1.47511"
                        z3="-2.61973"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.56948"
                        y3="0.21814"
                        z3="-2.65761"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.33872"
                        y3="-0.36721"
                        z3="-1.02793"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.76638"
                        y3="-2.0508"
                        z3="-0.90576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.99167"
                        y3="-1.07486"
                        z3="0.5698"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.46622"
                        y3="2.30417"
                        z3="-1.31498"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.67584"
                        y3="2.00161"
                        z3="-0.0253"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18364"
                        y3="2.93162"
                        z3="0.32121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.7553"
                        y3="-1.97757"
                        z3="-0.02163"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.44087"
                        y3="-0.27597"
                        z3="-0.23858"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.18434"
                        y3="0.99398"
                        z3="-0.19543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C11H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2312.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=000292253-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">000292253</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000276 0.000092 0.025860 0.005842</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">-3.238313e-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">864.5921698943</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.408709"
                                 y3="1.887258"
                                 z3="-0.095278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.465685"
                                 y3="0.001035"
                                 z3="-0.173382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.191695"
                                 y3="-0.554316"
                                 z3="-0.638032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.864547"
                                 y3="0.791525"
                                 z3="0.143717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.134309"
                                 y3="-1.398636"
                                 z3="0.184361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.058616"
                                 y3="0.33499"
                                 z3="1.646552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.607356"
                                 y3="-1.168895"
                                 z3="1.663363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.674547"
                                 y3="0.837748"
                                 z3="-0.013201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1226"
                                 y3="-0.553321"
                                 z3="0.006101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.878241"
                                 y3="-0.481233"
                                 z3="-2.151102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.651052"
                                 y3="-1.036475"
                                 z3="-0.477933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.593823"
                                 y3="2.073786"
                                 z3="-0.241678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.453021"
                                 y3="-0.923165"
                                 z3="-0.056753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.042391"
                                 y3="-2.458144"
                                 z3="-0.108885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.11949"
                                 y3="0.450408"
                                 z3="1.934917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.463189"
                                 y3="0.96474"
                                 z3="2.33085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.213167"
                                 y3="-1.354643"
                                 z3="2.377092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.442272"
                                 y3="-1.842343"
                                 z3="1.928756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.153474"
                                 y3="-0.146822"
                                 z3="-2.354416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.009869"
                                 y3="-1.475105"
                                 z3="-2.619734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.569482"
                                 y3="0.218136"
                                 z3="-2.657614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.338723"
                                 y3="-0.36721"
                                 z3="-1.027931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.76638"
                                 y3="-2.050803"
                                 z3="-0.905757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.991667"
                                 y3="-1.074855"
                                 z3="0.569796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.466224"
                                 y3="2.304169"
                                 z3="-1.314975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.675844"
                                 y3="2.00161"
                                 z3="-0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.183641"
                                 y3="2.931616"
                                 z3="0.32121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.755295"
                                 y3="-1.977565"
                                 z3="-0.021633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.440871"
                                 y3="-0.275972"
                                 z3="-0.238581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.184343"
                                 y3="0.993982"
                                 z3="-0.195429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.791968 0.000000 3.608042 4.713332 0.000000 2.534846 4.413200 1.590423 0.000000 3.640907 3.879048 1.583437 2.309048 0.000000 3.395762 4.888045 2.455178 1.582593 2.449042 0.000000 4.061700 4.618661 2.452668 2.493736 1.569714 1.570219 0.000000 1.283434 2.918253 2.410625 1.547763 2.386355 2.451816 2.912174 0.000000 2.459382 2.414451 2.402263 2.403394 1.525174 2.870171 2.473499 1.461573 0.000000 3.881533 4.797255 1.546924 2.624175 2.617145 3.888564 3.885409 2.953216 2.943142 0.000000 5.017599 6.211574 1.545261 2.630519 2.627506 2.988345 2.963001 3.845555 3.835124 2.500129 0.000000 3.011880 5.468051 2.688071 1.524653 3.790700 2.622074 3.888094 2.593356 3.787089 3.268957 3.293520 0.000000 2.998424 1.375949 3.709163 3.739867 2.641682 4.100707 3.519246 2.503134 1.382301 3.959660 5.122674 5.039133 0.000000 4.581309 4.284661 2.285926 3.361562 1.103177 3.451937 2.263230 3.374324 2.235794 2.962680 2.993735 4.791969 2.930181 0.000000 4.316760 5.986739 2.913819 2.213513 3.228677 1.105409 2.232136 3.428096 3.903710 4.370836 2.883613 2.765727 5.173133 4.117176 0.000000 3.200178 4.757726 3.413578 2.230391 3.209536 1.104256 2.240250 2.608667 3.197451 4.727684 4.084222 3.020963 4.215343 4.224395 1.778942 0.000000 4.248748 4.349903 3.421277 3.279553 2.220528 2.237405 1.103254 3.276118 2.662853 4.739046 4.056618 4.677317 3.335674 2.731869 2.982451 2.416430 0.000000 5.112214 5.648457 2.882742 3.233789 2.224985 2.228814 1.105011 3.928741 3.454960 4.337741 2.811178 4.479935 4.467711 2.547716 2.390684 3.000000 1.783069 0.000000 3.288891 3.968566 2.218447 2.856139 2.845215 4.208212 4.214978 2.592717 2.583890 1.103451 3.489704 3.528145 3.342137 3.228464 4.890954 4.854643 4.883601 4.875116 0.000000 4.850555 5.309822 2.192728 3.577065 2.938605 4.634654 4.312853 3.870473 3.506012 1.106672 2.733713 4.311703 4.343399 2.864741 5.067909 5.546168 5.145736 4.583732 1.785524 0.000000 4.268625 5.618848 2.195021 2.945024 3.570784 4.335952 4.639007 3.523139 3.864949 1.106113 2.737673 3.046437 4.924183 3.998812 4.631177 5.163920 5.567741 5.029567 1.787093 1.783723 0.000000 5.337657 6.867738 2.190150 2.972705 3.577955 3.583969 3.917413 4.311373 4.583368 2.707118 1.106031 3.101827 5.898862 4.010294 3.306584 4.617813 5.018479 3.809796 3.742135 3.030648 2.475623 0.000000 5.796255 6.601897 2.188786 3.577316 2.922581 3.888798 3.469802 4.580432 4.265923 2.753090 1.106885 4.339139 5.406896 2.867237 3.839785 4.987365 4.487698 3.135471 3.774825 2.520809 3.106389 1.782411 0.000000 5.346003 6.588418 2.229284 2.861740 2.901360 2.623691 2.624818 4.176010 4.185325 3.496032 1.102374 3.539265 5.482718 3.327510 2.225011 3.695194 3.689927 2.199190 4.393651 3.776351 3.756409 1.781556 1.783392 0.000000 3.150669 5.561599 2.950348 2.185838 4.211030 3.579728 4.655140 2.903086 4.075844 2.967035 3.642027 1.105135 5.230611 5.114839 3.798024 4.011507 5.462474 5.264592 3.116282 4.024123 2.482917 3.274891 4.563293 4.158983 0.000000 4.086753 6.460852 3.018426 2.184873 4.250298 2.861492 4.145157 3.546807 4.577864 3.730271 3.071718 1.105802 5.904283 5.179910 2.560900 3.394464 5.038086 4.485087 4.248009 4.646946 3.366585 2.656311 4.147946 3.149368 1.793874 0.000000 2.825672 5.518076 3.615513 2.171017 4.457680 2.917984 4.352892 2.819393 4.190803 4.225297 4.305540 1.104973 5.312956 5.526024 3.104232 2.902810 4.954769 5.043984 4.292276 5.300805 4.047869 4.164951 5.369824 4.402563 1.775005 1.792108 0.000000 4.093357 2.107733 4.240792 4.560532 2.954218 4.762003 3.847152 3.500796 2.166779 4.469478 5.506582 5.947831 1.097434 2.840003 5.786767 4.954793 3.550257 4.630537 3.944993 4.602071 5.520253 6.383019 5.592489 5.847414 6.150382 6.732839 6.303397 0.000000 3.727480 1.015860 5.653568 5.425234 4.729855 5.845627 5.468025 3.934001 3.338819 5.656220 7.136598 6.476025 2.098444 4.987819 6.949105 5.673724 5.087117 6.462371 4.782804 6.067815 6.497708 7.820069 7.452491 7.518930 6.535252 7.475326 6.499009 2.404922 0.000000 1.990188 1.032271 4.662921 4.068110 4.108809 4.672244 4.744484 2.521248 2.585642 4.743997 6.185014 4.898876 2.056579 4.726148 5.741471 4.437052 4.578405 5.827733 3.892149 5.437376 5.409542 6.715377 6.722082 6.558106 4.959612 5.948617 4.806311 3.007387 1.787039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H17NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.505428"
                                 y3="1.842164"
                                 z3="-0.045106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.491607"
                                 y3="-0.100455"
                                 z3="0.23133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.192598"
                                 y3="-0.462278"
                                 z3="0.609241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.798695"
                                 y3="0.808179"
                                 z3="-0.262668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.145871"
                                 y3="-1.401926"
                                 z3="-0.117875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.971697"
                                 y3="0.244918"
                                 z3="-1.73148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.573821"
                                 y3="-1.270132"
                                 z3="-1.622365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.736728"
                                 y3="0.814647"
                                 z3="-0.067722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.135466"
                                 y3="-0.588063"
                                 z3="0.030305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.914184"
                                 y3="-0.284352"
                                 z3="2.120467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.663752"
                                 y3="-0.906078"
                                 z3="0.446217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.49129"
                                 y3="2.139856"
                                 z3="0.004753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.449965"
                                 y3="-0.996404"
                                 z3="0.157208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.098881"
                                 y3="-2.438415"
                                 z3="0.256932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.020367"
                                 y3="0.373457"
                                 z3="-2.056596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.337588"
                                 y3="0.800235"
                                 z3="-2.444859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.256956"
                                 y3="-1.537263"
                                 z3="-2.29736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.42531"
                                 y3="-1.933527"
                                 z3="-1.85885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.123418"
                                 y3="0.02985"
                                 z3="2.326046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.09253"
                                 y3="-1.234542"
                                 z3="2.659034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.592457"
                                 y3="0.474445"
                                 z3="2.553664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3406"
                                 y3="-0.174078"
                                 z3="0.92513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.825532"
                                 y3="-1.880317"
                                 z3="0.946097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.979554"
                                 y3="-1.012958"
                                 z3="-0.604532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.382121"
                                 y3="2.447163"
                                 z3="1.060674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.569521"
                                 y3="2.087663"
                                 z3="-0.235021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.037153"
                                 y3="2.937942"
                                 z3="-0.609887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.7154"
                                 y3="-2.059942"
                                 z3="0.210067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.45444"
                                 y3="-0.404198"
                                 z3="0.343861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.245226"
                                 y3="0.900144"
                                 z3="0.170651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,6,13,9,5,8,3,4,2,1/E:(1,2)/CRV:6.3,7.3,9.3,13.1/rA:30O1NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s5s8;s3;s3;s4;s2s9;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2190962 0.7005539 0.6392429</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= 6328 NPrTT= 31699 LenC2= 6130 LenP2D= 21438.</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= 164 RedAO= T EigKep= 1.11D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">-558.284633494705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.392085672137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107452177432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.447969671723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055883999586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.908165486928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.539804184795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.547220048560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639054561632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.593129684749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045909636189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.598709241726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005579556977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599388491495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000679249769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599465650851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077159357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599466595381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000944530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599588834846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122239465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599589031345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599588952927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599589072392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599589083599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599589083968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599589084024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.599589084025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-558.599589084</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">5.556953035144e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.029429844007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.050542781514e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884737.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101542 IEndB=      101542 NGot=   939524096 MDV=   847885340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885340 LenY=   847858003</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=  13530 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523628 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=93791961.</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= 13530 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.83D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 7.77D+01 1.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.49D-01 3.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 3.20D-05 6.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 5.67D-09 1.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 4.13D-13 6.97D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 4.00D-16 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 93 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 125.75 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">155.510 5.679 120.191 -4.151 -0.496 101.551</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.423 18.376 233.619 -13.239 -4.158 161.016</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">PT1608.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T05:50:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.73029 -14.01513 -9.95411 -9.95139 -9.90823 -9.90217 -9.90191 -9.88932 -9.88789 -9.88566 -9.87779 -9.87301 -9.87076 -0.91714 -0.84226 -0.79450 -0.69061 -0.67865 -0.66107 -0.61586 -0.59579 -0.59037 -0.54100 -0.51142 -0.50122 -0.45939 -0.45122 -0.41978 -0.41344 -0.39901 -0.39575 -0.37015 -0.36182 -0.34720 -0.33706 -0.33668 -0.32992 -0.32451 -0.32110 -0.31316 -0.29378 -0.29287 -0.28815 -0.28142 -0.27739 -0.26335 -0.24672 -0.18073 -0.17528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.06322 0.04640 0.05438 0.07551 0.09455 0.09803 0.10883 0.11179 0.12049 0.12915 0.13255 0.14078 0.14345 0.14557 0.16248 0.16383 0.16886 0.17597 0.18037 0.18842 0.19485 0.19582 0.20620 0.21558 0.22266 0.23449 0.24001 0.24600 0.25145 0.25825 0.26618 0.27743 0.28653 0.29926 0.30331 0.31770 0.33478 0.34346 0.35177 0.35849 0.37168 0.38094 0.38333 0.39393 0.40869 0.41347 0.42157 0.43012 0.44562 0.46005 0.46506 0.47533 0.49196 0.50400 0.51461 0.52602 0.54278 0.54617 0.56087 0.58040 0.60118 0.61763 0.62814 0.63660 0.66108 0.69908 0.74641 0.76779 0.81328 0.83799 0.87911 0.90171 0.90972 0.91622 0.93847 0.95910 0.97977 0.98933 0.99085 1.02609 1.05314 1.07749 1.09304 1.10602 1.12138 1.13515 1.14284 1.16217 1.16617 1.19348 1.20138 1.21987 1.23666 1.25169 1.27023 1.28322 1.31641 1.35871 1.38917 1.40744 1.52400 1.72989 22.39356 22.54738 22.60582 22.62440 22.64295 22.66023 22.67225 22.69221 22.71197 22.72389 22.74769 31.45307 41.58479</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.287714 -0.585206 0.333836 0.231690 -0.405016 -0.526361 -0.469187 -0.056895 0.412543 -0.757087 -0.790916 -0.823043 -0.379524 0.250688 0.230408 0.238366 0.223568 0.226947 0.243254 0.207327 0.211286 0.218875 0.214559 0.234031 0.222995 0.206477 0.236550 0.250922 0.309147 0.377478</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.287714 0.101418 0.333836 0.231690 -0.154327 -0.057588 -0.018671 -0.056895 0.412543 -0.095220 -0.123451 -0.157020 -0.128602</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">-3.65339608e-01 -1.21418565e+00 3.41784194e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55509900e+02 5.67919780e+00 1.20191419e+02 -4.15052220e+00 -4.96376150e-01 1.01551116e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.0175 -15.5037 -11.2317 -0.0002 0.0002 0.0003 87.7455 118.1742 138.2731</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">87.6999 118.0678 138.2563 142.6627 175.4689 198.6063 206.7041 237.4766 258.8372 279.8593 294.3969 307.1757 350.5292 377.3686 402.0564 448.9059 483.1053 496.9320 528.4839 556.3191 603.0445 614.6402 703.6381 723.3447 768.8760 808.6792 837.1786 855.4873 882.1086 898.0382 936.1623 939.3642 942.1094 957.4040 978.8525 1002.2263 1011.1058 1072.4762 1102.8262 1112.2962 1136.2454 1151.0263 1164.7442 1183.4988 1200.5656 1221.8996 1224.8746 1239.0966 1275.2311 1284.5086 1297.4241 1317.8832 1379.4290 1383.6081 1386.1178 1398.4630 1457.8292 1458.6201 1466.9954 1471.1817 1476.8440 1481.9260 1490.9857 1494.4569 1527.2032 1609.2800 1673.4877 2973.1407 2976.5494 2979.7350 2999.2760 3012.5144 3050.2121 3054.1588 3055.2375 3061.1200 3071.5917 3074.2534 3077.2240 3082.5083 3089.4076 3116.6889 3347.6723 3654.2117</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.8236 1.2666 1.1522 2.2053 2.7761 2.5000 1.1268 2.5045 3.1814 2.8255 3.1252 1.7813 2.9121 2.7340 2.7965 2.0881 3.3653 1.9767 3.5963 3.7386 3.1796 4.3081 3.7654 2.2301 1.8371 2.2428 1.3580 2.6649 2.9108 2.1985 1.7225 1.4005 1.3666 2.0642 2.0149 1.7538 1.5608 1.3209 1.7129 1.8445 2.0026 2.1275 1.8287 1.6741 1.9387 1.7617 2.4780 1.6810 2.5698 1.5263 2.3643 2.3743 1.2379 2.0445 1.2533 1.2440 1.0565 1.0600 1.0510 1.0627 1.0556 1.0730 1.0918 1.0659 3.0216 1.6950 4.5210 1.0369 1.0369 1.0363 1.0595 1.0631 1.0895 1.1006 1.1017 1.0976 1.0994 1.0982 1.1033 1.0987 1.0967 1.0932 1.0596 1.0916</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">179.13101</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
                            size="3">1.21910 0.70055 0.63924</array>
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               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.220383</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-558.341318</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-558.328037</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-558.327092</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-558.379206</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">109.683</scalar>
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                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.456</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.755</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">168.624</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">37.473</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.711</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.828</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.768</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.376</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.146</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.073</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.822</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.670</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.535</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.449</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.378</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.574</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.164</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.518</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.050</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.955</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.363</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.288</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.702</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.257</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.666</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.883</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.187</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.591</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.126</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.531</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.025</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.001</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.267446e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.427236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">40.127693</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.241617e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.383128</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">7.789940</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.942348e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.974211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.361300</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.069896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.976452</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000292253</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9286 -3.0862 0.0869</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2240</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.2325 -82.5409 -80.5225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4959 -1.5270 -0.4039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8661 -6.4423 -4.4239 6.4959 -1.5270 -0.4039</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-86.0566 -15.4466 -2.3655 -0.8877 -11.4569 6.7508 1.2533 4.0305 2.2366 0.9600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1187.2060 -769.1924 -616.8765 37.6988 -43.7402 20.1115 -8.6722 4.0172 -0.4464 -373.8248 -370.7084 -222.1463 -0.5641 -0.4421 -4.6134</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="49">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-558.5995891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.542E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.163E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2582706</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2715525</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4066245 -1.1995662 0.0677157</array>
                  <array dataType="xsd:double"
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