<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246774</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.38952"
                        y3="-0.98071"
                        z3="2.03595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.20739"
                        y3="1.67476"
                        z3="-0.94439"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.58704"
                        y3="-0.31897"
                        z3="0.08555"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.39797"
                        y3="0.38558"
                        z3="-0.33524"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9927"
                        y3="-0.73564"
                        z3="0.63099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.28014"
                        y3="1.42843"
                        z3="-0.47547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64655"
                        y3="-1.36171"
                        z3="0.23151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95288"
                        y3="0.75995"
                        z3="-0.87118"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.29774"
                        y3="-0.13764"
                        z3="1.15516"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22506"
                        y3="1.0631"
                        z3="1.12958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.26471"
                        y3="0.95475"
                        z3="0.02595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.33015"
                        y3="-0.07152"
                        z3="0.23328"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.32526"
                        y3="0.87268"
                        z3="0.02097"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.63942"
                        y3="-0.04202"
                        z3="-1.32766"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.77251"
                        y3="-1.5195"
                        z3="0.65723"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.92648"
                        y3="-0.33894"
                        z3="1.66354"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.15861"
                        y3="1.97987"
                        z3="0.47641"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.55535"
                        y3="2.18514"
                        z3="-1.23401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.73133"
                        y3="-1.89561"
                        z3="-0.73974"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32177"
                        y3="-2.1094"
                        z3="0.99379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.13697"
                        y3="1.51203"
                        z3="-0.95682"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.04245"
                        y3="0.29302"
                        z3="-1.87982"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.65275"
                        y3="2.0087"
                        z3="1.02862"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.72647"
                        y3="1.12964"
                        z3="2.12175"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93239"
                        y3="-1.01122"
                        z3="0.6498"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.84721"
                        y3="-0.31314"
                        z3="-0.70763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.09654"
                        y3="0.28278"
                        z3="0.93796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C9H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</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/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/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-7310.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=000246774.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">000246774</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 11 7 8 9 5 6 13 14 7 15 16 8 17 18 19 20 21 22 10 11 23 24 12 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2227 1.2097 1.4937 1.4877 1.3999 1.5346 1.5352 1.1064 1.1073 1.5374 1.106 1.1081 1.5379 1.1068 1.1062 1.1116 1.1161 1.1129 1.1151 1.5173 1.5201 1.1099 1.1137 1.4938 1.1022 1.1005 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 8 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 19 3 3 3 6 6 21 1 1 3 9 9 9 11 11 23 2 2 10 11 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 3 10 10 11 23 24 23 24 24 10 12 12 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">113.2465 117.65 123.5618 111.1951 109.8955 109.8628 109.9152 109.8302 106.0108 111.4172 110.2774 109.9326 109.5664 109.6075 105.8884 110.8947 109.8677 110.2525 110.0662 109.6101 106.036 111.234 107.6998 109.1471 110.8457 110.4958 107.2903 111.2228 111.0563 107.3241 111.0245 110.2084 105.7984 120.5655 120.7911 118.4168 111.952 111.1366 107.9038 110.3258 110.0696 105.2058 120.5019 123.6464 115.8507 112.3834 111.5492 111.3861 107.7875 106.5005 106.9273</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 3 3 3 9 9 23 23 24 24 2 2 2 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">5 19 20 5 19 20 6 21 22 6 21 22 1 10 1 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 11 23 24 11 23 24 2 12 2 12 2 12 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">55.3866 -66.2644 177.5643 -99.3428 139.0062 22.8349 -56.1778 179.6341 64.44 96.8348 -27.3533 -142.5474 -15.6387 169.7868 -167.5584 17.8671 53.4676 175.3668 -68.2463 175.3967 -62.7041 53.6828 -68.332 53.5672 169.9541 -53.9628 67.938 -175.5484 -175.8805 -53.9796 62.5339 67.8558 -170.2434 -53.7299 -53.4716 66.3284 -174.8648 -175.7816 -55.9816 62.8252 68.4307 -171.7693 -52.9625 54.8446 179.0507 -64.0591 -66.9401 57.266 174.1562 176.8063 -58.9876 57.9026 -106.8655 129.2622 14.4015 67.6962 -56.1761 -171.0368 -109.4299 70.9014 14.8957 -164.773 130.5613 -49.1074 139.1826 17.9951 -101.4005 -41.1603 -162.3478 78.2566</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 5000 LenP2D= 17366.</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= 150 RedAO= T EigKep= 2.06D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 158</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="75">0.00151 0.00401 0.00493 0.00531 0.00615 0.00763 0.01101 0.02151 0.02265 0.02585 0.02831 0.03825 0.03998 0.04225 0.04347 0.04858 0.04955 0.05515 0.05652 0.05771 0.06125 0.06285 0.06815 0.07251 0.07457 0.07979 0.07996 0.08068 0.08194 0.09031 0.09121 0.09395 0.09488 0.12009 0.12395 0.13134 0.15420 0.15903 0.16021 0.16404 0.16720 0.19996 0.22473 0.24465 0.25005 0.25236 0.26019 0.27399 0.28114 0.28228 0.28450 0.29800 0.31383 0.31876 0.32084 0.32200 0.32299 0.32350 0.32427 0.32574 0.32785 0.32842 0.32898 0.32941 0.32993 0.33014 0.33071 0.33223 0.33465 0.33679 0.33832 0.41217 0.49227 0.82791 0.97675</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19740311D-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">0.00116929 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000120 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.40737 2.38316 2.80551 2.80148 2.61735 2.92503 2.92356 2.09007 2.09780 2.92016 2.09134 2.09269 2.92280 2.09396 2.09129 2.09828 2.08148 2.07749 2.09912 2.92669 2.90717 2.08106 2.08289 2.86924 2.08860 2.08038 2.09381 1.99363 2.08126 2.20828 1.93089 1.92726 1.90677 1.92765 1.90530 1.86458 1.93948 1.93021 1.91599 1.90276 1.90094 1.87302 1.93427 1.91457 1.93157 1.90606 1.90168 1.87453 1.93022 1.89427 1.87650 1.91626 1.95375 1.89124 1.93303 1.93090 1.88425 1.95154 1.90466 1.85650 2.13892 2.08647 2.05759 1.92931 1.96544 1.83075 1.90753 1.91757 1.91186 2.11332 2.14642 2.02334 1.92906 1.93204 1.90665 1.93614 1.86187 1.89626 0.98664 -1.11644 3.12450 -2.16085 2.01925 -0.02299 -0.99113 3.11802 1.09317 2.15687 -0.01716 -2.04202 -0.06013 3.10294 3.07477 -0.04535 0.94413 3.05989 -1.15981 3.08359 -1.08383 0.97966 -1.15380 0.96196 3.02545 -0.94413 1.16193 -3.05596 -3.08337 -0.97731 1.08799 1.15468 -3.02245 -0.95715 -0.94722 1.14269 -3.03929 -3.07900 -0.98909 1.11212 1.16558 -3.02770 -0.92649 0.95278 3.11504 -1.11919 -1.15831 1.00394 3.05290 3.08218 -1.03875 1.01020 -1.68415 2.45983 0.38186 1.43663 -0.70257 -2.78055 -1.81617 1.31039 0.35650 -2.80012 2.45475 -0.70188 2.41645 0.26415 -1.82325 -0.70980 -2.86210 1.33368</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00006 0.00010 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00008 0.00013 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00003 -0.00002 -0.00002 0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00003 -0.00005 0.00000 0.00005 0.00006 0.00003 0.00000 0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00008 -0.00013 -0.00007 -0.00046 -0.00050 -0.00045 0.00011 0.00011 0.00011 0.00051 0.00052 0.00052 -0.00005 -0.00004 -0.00048 -0.00047 0.00003 0.00004 0.00002 0.00003 0.00004 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00008 -0.00003 0.00000 -0.00007 -0.00002 0.00000 -0.00007 -0.00003 -0.00009 -0.00006 -0.00004 -0.00011 -0.00007 0.00007 -0.00041 0.00015 -0.00033 0.00007 -0.00041 -0.00042 -0.00041 -0.00043 0.00008 0.00008 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00005 -0.00001 -0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00003 -0.00001 0.00012 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00030 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00007 -0.00003 -0.00015 0.00002 0.00013 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00009 -0.00005 0.00004 0.00004 0.00002 0.00004 -0.00004 0.00002 -0.00005 -0.00001 0.00005 0.00004 0.00005 -0.00005 0.00002 -0.00006 -0.00010 0.00013 -0.00008 0.00012 0.00012 -0.00017 -0.00004 0.00007 -0.00008 -0.00009 0.00016 0.00038 -0.00003 0.00007 -0.00004 -0.00018 -0.00021 0.00004 -0.00017 0.00014 0.00005 -0.00011 0.00008 0.00004 -0.00023 0.00018 0.00025 0.00031 0.00017 0.00049 0.00056 0.00042 -0.00024 -0.00005 -0.00027 -0.00051 -0.00032 -0.00053 0.00003 0.00035 0.00030 0.00063 -0.00003 -0.00008 -0.00003 -0.00004 -0.00008 -0.00003 -0.00002 -0.00007 -0.00002 -0.00006 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 -0.00010 -0.00016 -0.00010 0.00000 -0.00006 0.00000 -0.00009 -0.00015 -0.00009 0.00019 0.00016 0.00011 0.00020 0.00017 0.00012 0.00014 0.00011 0.00006 -0.00080 -0.00100 -0.00078 -0.00111 -0.00131 -0.00109 -0.00099 -0.00033 -0.00080 -0.00014 -0.00120 -0.00054 -0.00140 -0.00140 -0.00160 -0.00207 -0.00207 -0.00228</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00002 -0.00002 -0.00007 0.00005 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00012 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00032 0.00003 0.00002 0.00004 0.00000 0.00000 -0.00007 -0.00004 -0.00015 -0.00003 0.00018 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00008 -0.00005 0.00002 0.00004 0.00004 0.00004 -0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00003 0.00008 -0.00002 -0.00002 -0.00005 -0.00008 0.00009 -0.00005 0.00014 0.00015 -0.00021 -0.00007 0.00004 -0.00013 -0.00009 0.00021 0.00044 0.00000 0.00007 -0.00004 -0.00023 -0.00025 0.00006 -0.00015 0.00009 0.00004 -0.00009 0.00008 0.00002 -0.00024 0.00019 0.00016 0.00019 0.00010 0.00003 0.00006 -0.00003 -0.00014 0.00006 -0.00015 0.00001 0.00020 -0.00001 -0.00002 0.00031 -0.00017 0.00016 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00007 -0.00010 -0.00010 -0.00008 -0.00011 -0.00010 -0.00007 -0.00011 -0.00010 -0.00010 -0.00011 -0.00008 -0.00002 -0.00002 0.00001 -0.00010 -0.00011 -0.00008 0.00015 0.00015 0.00003 0.00017 0.00017 0.00005 0.00011 0.00011 -0.00001 -0.00083 -0.00110 -0.00083 -0.00115 -0.00142 -0.00116 -0.00092 -0.00075 -0.00065 -0.00048 -0.00113 -0.00095 -0.00181 -0.00181 -0.00204 -0.00200 -0.00199 -0.00222</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.40739 2.38314 2.80545 2.80154 2.61739 2.92503 2.92354 2.09008 2.09778 2.92021 2.09131 2.09268 2.92292 2.09393 2.09128 2.09828 2.08150 2.07747 2.09914 2.92637 2.90720 2.08108 2.08292 2.86924 2.08860 2.08031 2.09377 1.99349 2.08122 2.20845 1.93088 1.92728 1.90678 1.92764 1.90529 1.86458 1.93940 1.93016 1.91601 1.90280 1.90097 1.87305 1.93425 1.91457 1.93152 1.90605 1.90174 1.87456 1.93030 1.89425 1.87648 1.91621 1.95367 1.89133 1.93298 1.93104 1.88440 1.95133 1.90460 1.85654 2.13880 2.08639 2.05780 1.92976 1.96544 1.83082 1.90749 1.91734 1.91161 2.11338 2.14627 2.02343 1.92910 1.93195 1.90673 1.93616 1.86164 1.89645 0.98680 -1.11625 3.12460 -2.16082 2.01931 -0.02302 -0.99126 3.11808 1.09301 2.15688 -0.01696 -2.04203 -0.06016 3.10325 3.07459 -0.04519 0.94413 3.05986 -1.15982 3.08358 -1.08388 0.97964 -1.15379 0.96194 3.02545 -0.94420 1.16183 -3.05605 -3.08345 -0.97742 1.08789 1.15460 -3.02255 -0.95725 -0.94733 1.14257 -3.03937 -3.07902 -0.98912 1.11212 1.16547 -3.02781 -0.92657 0.95293 3.11519 -1.11916 -1.15815 1.00411 3.05295 3.08229 -1.03864 1.01020 -1.68498 2.45874 0.38102 1.43548 -0.70399 -2.78170 -1.81709 1.30965 0.35585 -2.80059 2.45362 -0.70283 2.41463 0.26234 -1.82529 -0.71180 -2.86409 1.33147</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">0.000134 0.000021 0.007366 0.001169</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.986188e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 11 7 8 9 5 6 13 14 7 15 16 8 17 18 19 20 21 22 10 11 23 24 12 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2739 1.2611 1.4846 1.4825 1.385 1.5479 1.5471 1.106 1.1101 1.5453 1.1067 1.1074 1.5467 1.1081 1.1067 1.1104 1.1015 1.0994 1.1108 1.5487 1.5384 1.1013 1.1022 1.5183 1.1052 1.1009 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 8 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 19 3 3 3 6 6 21 1 1 3 9 9 9 11 11 23 2 2 10 11 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 3 10 10 11 23 24 23 24 24 10 12 12 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">114.2268 119.2472 126.525 110.6316 110.4241 109.2501 110.4464 109.1655 106.8323 111.1238 110.5929 109.778 109.0202 108.9158 107.3159 110.8258 109.6966 110.6705 109.2094 108.9585 107.4029 110.5937 108.5337 107.5154 109.7934 111.9416 108.3601 110.7543 110.6325 107.9597 111.8147 109.1293 106.3695 122.5513 119.5461 117.8912 110.5415 112.6116 104.8942 109.2936 109.8684 109.5415 121.0842 122.9808 115.9291 110.5273 110.6978 109.2431 110.9326 106.6774 108.6479</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 3 3 3 9 9 23 23 24 24 2 2 2 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">5 19 20 5 19 20 6 21 22 6 21 22 1 10 1 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 11 23 24 11 23 24 2 12 2 12 2 12 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">56.5303 -63.9674 179.0208 -123.8077 115.6946 -1.3172 -56.7873 178.6496 62.6339 123.5797 -0.9834 -116.9991 -3.4453 177.7852 176.1711 -2.5983 54.0945 175.3187 -66.4522 176.6769 -62.099 56.1301 -66.1077 55.1165 173.3456 -54.0947 66.5736 -175.0934 -176.6641 -55.9958 62.3372 66.1581 -173.1735 -54.8405 -54.272 65.4711 -174.1385 -176.4139 -56.6708 63.7195 66.7826 -173.4743 -53.0839 54.5905 178.4786 -64.1249 -66.3663 57.5218 174.9183 176.5958 -59.5161 57.8804 -96.4948 140.938 21.8787 82.3129 -40.2543 -159.3136 -104.059 75.0799 20.4262 -160.4349 140.6466 -40.2145 138.4522 15.1346 -104.4648 -40.6687 -163.9863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.389516"
                                 y3="-0.980706"
                                 z3="2.035948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.207393"
                                 y3="1.674755"
                                 z3="-0.94439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.587044"
                                 y3="-0.318967"
                                 z3="0.085554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.397967"
                                 y3="0.385577"
                                 z3="-0.335235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.992704"
                                 y3="-0.735639"
                                 z3="0.630989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.280136"
                                 y3="1.428429"
                                 z3="-0.475469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.646552"
                                 y3="-1.361711"
                                 z3="0.231505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.952878"
                                 y3="0.759952"
                                 z3="-0.871176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.297736"
                                 y3="-0.137635"
                                 z3="1.155159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.225063"
                                 y3="1.063097"
                                 z3="1.12958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.264713"
                                 y3="0.954748"
                                 z3="0.02595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.330154"
                                 y3="-0.071518"
                                 z3="0.23328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.325265"
                                 y3="0.872677"
                                 z3="0.020969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.63942"
                                 y3="-0.042015"
                                 z3="-1.327662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.772506"
                                 y3="-1.519504"
                                 z3="0.657225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.926476"
                                 y3="-0.338935"
                                 z3="1.663541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.158607"
                                 y3="1.979866"
                                 z3="0.476413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.555353"
                                 y3="2.185138"
                                 z3="-1.234011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.731334"
                                 y3="-1.89561"
                                 z3="-0.739739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.321769"
                                 y3="-2.109399"
                                 z3="0.993793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.136974"
                                 y3="1.512028"
                                 z3="-0.956815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.042452"
                                 y3="0.293017"
                                 z3="-1.87982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.652751"
                                 y3="2.008703"
                                 z3="1.028624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.726467"
                                 y3="1.129637"
                                 z3="2.121755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.932386"
                                 y3="-1.01122"
                                 z3="0.649802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.847213"
                                 y3="-0.313142"
                                 z3="-0.707626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.096543"
                                 y3="0.282778"
                                 z3="0.937956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7014083 0.6031499 0.4993568</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
                     </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="150">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13242 0.85927 0.96813 0.83677 1.18588 1.13014 1.10063 0.42139 0.30878 0.29760 1.13245 0.85921 0.97473 0.83907 1.22123 1.07901 1.10479 0.40874 0.30563 0.25683 1.15928 0.83100 0.82707 0.71013 1.02930 0.99989 1.02373 0.22894 0.15699 0.14563 1.17428 0.81428 0.72363 0.61435 0.89116 0.87418 0.89926 0.15888 0.09546 0.15568 1.17427 0.81427 0.72500 0.60911 0.87503 0.89325 0.89945 0.09366 0.12992 0.17164 1.17428 0.81425 0.72474 0.60892 0.85982 0.88824 0.91941 0.04440 0.14252 0.20585 1.17432 0.81424 0.73038 0.64294 0.82204 0.85187 0.95758 0.06517 0.12364 0.22515 1.17431 0.81423 0.72903 0.66249 0.92180 0.85514 0.85941 0.12235 0.14718 0.13789 1.17448 0.81409 0.79048 0.23949 0.82846 0.86538 0.81773 0.10898 0.07719 0.07209 1.17420 0.81409 0.72628 0.69615 0.88652 0.90624 0.92285 0.14813 0.15388 0.19160 1.17461 0.81390 0.79958 0.30457 0.84559 0.79519 0.83334 0.04846 0.08225 0.05277 1.17415 0.81428 0.72725 0.70216 0.90424 0.90956 0.94635 0.17420 0.18607 0.24560 0.51536 0.26344 0.51383 0.29026 0.51345 0.27935 0.51223 0.26781 0.51324 0.28202 0.51326 0.27761 0.51269 0.27418 0.50279 0.23707 0.50846 0.22211 0.51064 0.27502 0.50580 0.24327 0.50079 0.25166 0.50442 0.22908 0.50626 0.24373 0.50422 0.24857</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7181 0.4082 -0.5668</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8546</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.1535 -75.3065 -79.5197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1689 -4.7217 8.2334</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8398 -2.3133 -6.5265 2.1689 -4.7217 8.2334</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.1792 -53.4974 -65.8110 -3.0536 -25.9825 -1.8026 -9.6957 -7.3774 -13.0940 -13.0264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2056.8491 -548.0848 -489.6141 102.0924 17.0287 102.8709 94.9642 43.8494 112.7241 -461.6784 -434.1029 -176.6189 52.1593 1.4157 30.9625</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.61252"
                                 y3="-1.135275"
                                 z3="1.95145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.242689"
                                 y3="1.550433"
                                 z3="-1.093248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.708492"
                                 y3="-0.156181"
                                 z3="0.297288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.495662"
                                 y3="0.334504"
                                 z3="-0.448213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.111249"
                                 y3="-0.742947"
                                 z3="0.594475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.437057"
                                 y3="1.462174"
                                 z3="-0.482462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.682489"
                                 y3="-1.27566"
                                 z3="0.343958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.022334"
                                 y3="0.881473"
                                 z3="-0.713912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.376606"
                                 y3="-0.166963"
                                 z3="1.157979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.344226"
                                 y3="1.041663"
                                 z3="1.119078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.35742"
                                 y3="0.885295"
                                 z3="-0.027958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.470325"
                                 y3="-0.121649"
                                 z3="0.201925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.495646"
                                 y3="0.750014"
                                 z3="-0.22314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.561024"
                                 y3="-0.134623"
                                 z3="-1.452199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.823086"
                                 y3="-1.589618"
                                 z3="0.559852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.160341"
                                 y3="-0.312518"
                                 z3="1.613623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.451058"
                                 y3="2.016817"
                                 z3="0.476708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.664286"
                                 y3="2.18698"
                                 z3="-1.287275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.646991"
                                 y3="-1.81504"
                                 z3="-0.625947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.355805"
                                 y3="-1.966443"
                                 z3="1.137265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.253303"
                                 y3="1.667083"
                                 z3="-0.714359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.983918"
                                 y3="0.405211"
                                 z3="-1.716706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.81731"
                                 y3="2.00258"
                                 z3="1.010664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.86864"
                                 y3="1.016044"
                                 z3="2.088209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.076833"
                                 y3="-1.027777"
                                 z3="0.697557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.966595"
                                 y3="-0.376531"
                                 z3="-0.747132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.222075"
                                 y3="0.315353"
                                 z3="0.888621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.375005 0.000000 2.332371 3.681792 0.000000 4.979538 5.901121 2.926578 0.000000 3.982683 6.064046 2.491156 1.547860 0.000000 4.687279 4.720261 2.492993 1.547081 2.544973 0.000000 2.805496 5.045729 1.484614 2.551031 1.545282 2.957714 0.000000 3.720777 3.354367 1.482480 2.546983 2.951980 1.546681 2.491609 0.000000 1.273923 3.391127 1.385043 4.222059 3.579724 3.641679 2.476229 2.561294 0.000000 2.442805 2.441407 2.514721 5.136243 4.828178 4.127936 3.889962 2.997686 1.548735 0.000000 3.323468 1.261117 3.254270 5.893942 5.739768 4.850399 4.596619 3.448665 2.537187 1.538410 0.000000 3.500760 2.445491 4.180047 7.011115 6.622478 6.154188 5.282367 4.693506 3.238393 2.591285 1.518335 0.000000 5.863149 6.841266 3.928685 1.106017 2.194078 2.193675 3.512664 3.510275 5.146569 5.999226 6.857180 8.024784 0.000000 5.477646 6.054035 3.346357 1.110108 2.182024 2.180242 2.838492 2.832395 4.724299 5.661855 6.172250 7.223307 1.779519 0.000000 4.670929 7.027537 3.438659 2.196735 1.106689 3.510118 2.174244 3.946261 4.474272 5.825589 6.683515 7.448280 2.557203 2.496805 0.000000 3.876279 6.323802 2.787246 2.186834 1.107404 2.840113 2.173417 3.378477 3.569144 4.729641 5.880071 6.781965 2.507132 3.097008 1.783438 0.000000 4.636384 4.971271 2.791173 2.185602 2.840074 1.108076 3.383596 2.178953 3.637129 3.970862 4.965531 6.301692 2.504978 3.095384 3.859501 2.687277 0.000000 5.680157 4.951893 3.438949 2.197016 3.510731 1.106663 3.951546 2.174649 4.557120 4.813570 5.338333 6.721676 2.559519 2.494229 4.360893 3.861188 1.784954 0.000000 3.494345 5.164725 2.117772 2.840724 2.186976 3.374155 1.110363 2.769317 3.161249 4.489237 4.866694 5.453427 3.854424 2.677688 2.488438 3.092487 4.067616 4.181914 0.000000 2.286491 5.503887 2.098005 3.519529 2.207520 3.943099 1.101472 3.413017 2.497960 4.042178 4.824748 5.250681 4.369031 3.863144 2.561811 2.493739 4.183572 4.984118 1.793497 0.000000 3.963508 2.527279 2.134225 3.515607 3.960953 2.205571 3.438363 1.099360 2.695581 2.510924 2.810376 4.231376 4.368042 3.838173 4.997305 4.217723 2.524101 2.532068 3.751714 4.224515 0.000000 4.286850 3.480118 2.108836 2.814771 3.344452 2.179941 2.749484 1.110809 3.231443 3.723842 3.774505 4.878422 3.831692 2.646292 4.150052 4.042653 3.092061 2.486513 2.561042 3.729369 1.769412 0.000000 3.282248 2.581199 2.738106 4.848972 4.810895 3.621100 4.176164 2.759589 2.218747 1.101251 2.167718 3.493550 5.596311 5.459225 5.885609 4.641653 3.311728 4.175648 4.829648 4.526765 2.057784 3.637933 0.000000 2.494937 3.247639 3.350093 5.972744 5.488587 5.034521 4.572180 4.028365 2.119198 1.102217 2.175814 2.723565 6.776226 6.583295 6.443686 5.223118 4.717868 5.771690 5.267005 4.494059 3.575036 4.794537 1.799904 0.000000 2.767064 3.248068 3.904943 6.809280 6.195491 6.164031 4.778872 4.737156 2.871274 2.731701 2.168818 1.105239 7.832666 7.034225 6.924125 6.344534 6.314737 6.872748 4.968497 4.552221 4.510607 4.936782 3.792959 2.751517 0.000000 4.371253 2.608609 4.795394 7.502013 7.213185 6.667656 5.823320 5.145201 4.069568 3.517219 2.167685 1.100889 8.552964 7.564435 7.991177 7.508027 6.957885 7.129651 5.796235 5.865724 4.688813 5.104779 4.320649 3.792075 1.817394 0.000000 4.032718 3.061242 4.988238 7.832686 7.415131 6.894861 6.139369 5.512934 3.884948 2.977021 2.154505 1.107994 8.799069 8.139936 8.274154 7.444456 6.898939 7.460529 6.424830 6.031681 4.942239 5.822214 3.801849 2.732881 1.775411 1.794341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7008753 0.5668936 0.4672889</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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4980 LenP2D= 17199.</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= 150 RedAO= T EigKep= 2.21D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27.</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">-556.123191704197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.063676223918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059515480279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.336039933809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272363709891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.311123755119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024916178690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.406472240839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095348485720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.437448601298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030976360460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438339449796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000890848498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438491956330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152506534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438498269660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006313331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438544838374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046568714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545288787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545132510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545344525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545350622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545351421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545351603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545351602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.438545351611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-556.438545352</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">5.541693364875e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.784614567224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.307117751530e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 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">6.75934670e-01 1.60580356e-01 -2.22988543e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007039152 -0.045954712 0.054191902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276252 0.044973443 -0.064990442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007111985 0.009419806 0.002323180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008309539 0.002884351 -0.000252160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670408 -0.002003288 0.004227442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002097626 0.004996394 -0.002637681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008656463 -0.011244664 0.000991927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010010121 0.002115850 -0.006787199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009387187 0.022767831 -0.043055807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002713397 0.020699603 0.014941859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817343 -0.030802722 0.051516264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012157393 -0.017217607 -0.003026802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630396 0.000108050 0.000050591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266551 -0.000929040 -0.001656444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210992 -0.001550931 -0.000862151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975113 0.000468572 -0.000354684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451547 -0.000698501 0.001930654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733185 0.000036317 -0.001441806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167503 0.002281914 0.000888275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451519 0.007958622 -0.005816380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004551317 -0.006486559 0.001564475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469880 0.001655156 0.003284045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002639977 -0.002628001 -0.004674714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903698 -0.006702489 -0.005086116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554060 0.000096691 0.002903623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254635 0.002383720 -0.002602983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323213 0.003372195 0.004431132</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064990442</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015535929</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450537905065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546411995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008506931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450545761696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000650299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546506771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000745075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546519796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546520748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546521111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546521137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450546521133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.450546521</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.537098890857e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761228150405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.193003952368e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.763144 -18.731017 -14.035095 -10.003963 -10.000895 -9.936779 -9.929737 -9.916894 -9.904741 -9.902728 -9.902272 -9.899360 -0.958661 -0.944514 -0.858990 -0.734062 -0.713256 -0.694586 -0.659224 -0.616355 -0.576511 -0.537288 -0.495070 -0.486764 -0.454067 -0.430300 -0.418346 -0.413385 -0.407776 -0.396830 -0.385620 -0.382075 -0.371358 -0.355884 -0.345426 -0.341732 -0.337685 -0.323637 -0.317742 -0.311587 -0.297473 -0.290340 -0.287054 -0.212458 -0.204705 -0.199474 -0.074503 -0.020301 0.079041 0.081253 0.087807 0.095346 0.100907 0.107062 0.110386 0.124156 0.126919 0.135879 0.143084 0.147729 0.157015 0.160751 0.165942 0.172825 0.176652 0.185436 0.190967 0.192712 0.207691 0.209189 0.214599 0.226206 0.241477 0.247021 0.262810 0.271600 0.282783 0.287841 0.297668 0.303048 0.310584 0.322037 0.331136 0.346832 0.353600 0.374197 0.389159 0.398611 0.413799 0.415407 0.438391 0.444252 0.458989 0.462446 0.474758 0.485563 0.503362 0.519706 0.534657 0.545682 0.554142 0.608423 0.650887 0.701135 0.717544 0.729956 0.779872 0.802817 0.814171 0.824649 0.855170 0.861681 0.884865 0.932438 0.940057 0.961881 0.972825 1.003284 1.009113 1.022864 1.056982 1.076116 1.095987 1.114255 1.127681 1.133607 1.146195 1.153185 1.164590 1.200117 1.202939 1.272449 1.318973 1.341426 1.449373 1.469119 1.640418 1.691064 22.359143 22.471541 22.504881 22.568558 22.594197 22.611651 22.626705 22.656956 22.661622 31.495531 41.522955 41.561274</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.117174 29.117791 22.046444 15.958367 15.957844 15.958066 15.957947 15.954084 15.957817 15.958603 15.957833 15.954637 2.614928 2.435799 2.038057 1.488467 1.517650 1.478800 1.469821 1.588006 1.454756 1.431794 1.472072 1.368065 1.228944 1.253424 1.334023 1.108324 1.166671 1.296730 1.275583 1.203882 1.533050 1.400351 1.380465 1.558452 1.742263 1.510832 1.325504 1.609922 1.365493 1.238693 1.393990 2.326327 1.981240 2.365961 2.058960 2.190441 1.372251 1.166300 1.231580 1.095928 1.231667 1.226270 1.186235 1.229929 1.196929 1.104033 1.110281 1.334608 1.319291 1.567739 1.184255 1.379610 1.318057 1.274238 1.260103 1.397978 1.274999 1.234843 1.151641 1.493483 1.710746 1.315118 1.519490 1.435769 1.169635 1.363514 1.478842 1.489230 1.722939 1.703821 1.861654 1.895137 1.793959 1.788606 2.027509 2.151552 2.312294 2.115632 2.684378 2.308362 2.689414 1.845350 2.712719 2.301895 3.092881 1.986932 2.183320 2.075125 2.005914 2.411770 2.063298 2.097907 2.448749 2.230497 2.624485 2.662999 2.565628 2.691553 2.725326 2.871163 2.709696 2.969553 2.995194 2.962921 2.949539 2.850410 3.001553 2.974508 2.794539 2.611559 2.597650 2.607524 2.696910 2.690802 2.711747 2.703363 2.827151 2.781947 2.678941 2.783146 2.808989 2.658503 2.900968 3.836087 5.119956 5.156740 57.411126 57.414453 57.404252 57.412629 57.395746 57.378920 57.397404 57.370063 57.387099 80.073471 105.845678 105.844787</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.537098890857D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1513.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T12:15:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.240999 -0.181705 -0.111958 -0.401154 -0.385588 -0.382417 -0.407322 -0.423825 0.211634 -0.619939 0.249727 -0.783848 0.221207 0.195907 0.207198 0.219963 0.204746 0.209132 0.213129 0.260134 0.269431 0.214340 0.250930 0.247552 0.266496 0.250012 0.247215</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.93678 -9.92974 -9.91689 -9.90474 -9.90273 -9.90227 -9.89936 -0.95866 -0.94451 -0.85899 -0.73406 -0.71326 -0.69459 -0.65922 -0.61636 -0.57651 -0.53729 -0.49507 -0.48676 -0.45407 -0.43030 -0.41835 -0.41338 -0.40778 -0.39683 -0.38562 -0.38207 -0.37136 -0.35588 -0.34543 -0.34173 -0.33768 -0.32364 -0.31774 -0.31159 -0.29747 -0.29034 -0.28705 -0.21246 -0.20470 -0.19947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.07450 -0.02030 0.07904 0.08125 0.08781 0.09535 0.10091 0.10706 0.11039 0.12416 0.12692 0.13588 0.14308 0.14773 0.15701 0.16075 0.16594 0.17282 0.17665 0.18544 0.19097 0.19271 0.20769 0.20919 0.21460 0.22621 0.24148 0.24702 0.26281 0.27160 0.28278 0.28784 0.29767 0.30305 0.31058 0.32204 0.33114 0.34683 0.35360 0.37420 0.38916 0.39861 0.41380 0.41541 0.43839 0.44425 0.45899 0.46245 0.47476 0.48556 0.50336 0.51971 0.53466 0.54568 0.55414 0.60842 0.65089 0.70114 0.71754 0.72996 0.77987 0.80282 0.81417 0.82465 0.85517 0.86168 0.88486 0.93244 0.94006 0.96188 0.97282 1.00328 1.00911 1.02286 1.05698 1.07612 1.09599 1.11425 1.12768 1.13361 1.14619 1.15319 1.16459 1.20012 1.20294 1.27245 1.31897 1.34143 1.44937 1.46912 1.64042 1.69106 22.35914 22.47154 22.50488 22.56856 22.59420 22.61165 22.62671 22.65696 22.66162 31.49553 41.52295 41.56127</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.76314 -18.73102 -14.03510 -10.00396 -10.00089 -9.93678 -9.92974 -9.91689 -9.90474 -9.90273 -9.90227 -9.89936 -0.95866 -0.94451 -0.85899 -0.73406 -0.71326 -0.69459 -0.65922 -0.61636 -0.57651 -0.53729 -0.49507 -0.48676 -0.45407 -0.43030 -0.41835 -0.41338 -0.40778 -0.39683 -0.38562 -0.38207 -0.37136 -0.35588 -0.34543 -0.34173 -0.33768 -0.32364 -0.31774 -0.31159 -0.29747 -0.29034 -0.28705 -0.21246 -0.20470 -0.19947 -0.07450 -0.02030 0.07904 0.08125 0.08781 0.09535 0.10091 0.10706 0.11039 0.12416 0.12692 0.13588 0.14308 0.14773 0.15701 0.16075 0.16594 0.17282 0.17665 0.18544 0.19097 0.19271 0.20769 0.20919 0.21460 0.22621 0.24148 0.24702 0.26281 0.27160 0.28278 0.28784 0.29767 0.30305 0.31058 0.32204 0.33114 0.34683 0.35360 0.37420 0.38916 0.39861 0.41380 0.41541 0.43839 0.44425 0.45899 0.46245 0.47476 0.48556 0.50336 0.51971 0.53466 0.54568 0.55414 0.60842 0.65089 0.70114 0.71754 0.72996 0.77987 0.80282 0.81417 0.82465 0.85517 0.86168 0.88486 0.93244 0.94006 0.96188 0.97282 1.00328 1.00911 1.02286 1.05698 1.07612 1.09599 1.11425 1.12768 1.13361 1.14619 1.15319 1.16459 1.20012 1.20294 1.27245 1.31897 1.34143 1.44937 1.46912 1.64042 1.69106 22.35914 22.47154 22.50488 22.56856 22.59420 22.61165 22.62671 22.65696 22.66162 31.49553 41.52295 41.56127</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="150">-0.00001 0.58057 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01943 -0.10202 0.05939 -0.02686 0.01045 -0.01020 -0.01865 0.01931 0.00764 -0.01768 -0.01657 0.00318 -0.02026 -0.02753 0.00604 0.00647 0.00624 0.00785 0.02094 0.01027 0.02186 -0.01810 0.00579 -0.02778 0.02856 -0.01135 0.00287 -0.00599 -0.00258 -0.00312 -0.00808 -0.00018 0.00025 0.00132 0.00114 -0.00021 -0.01428 -0.00671 -0.00357 -0.00963 -0.01294 0.01194 -0.00870 0.00137 0.00629 -0.00543 -0.00130 0.00651 -0.01640 0.00029 0.01934 0.00903 -0.00088 -0.01019 -0.00893 -0.00798 -0.00093 -0.00030 0.01509 -0.01772 0.00887 -0.01384 0.01916 0.02059 -0.00751 -0.00126 0.00485 -0.02254 -0.00674 -0.00152 -0.01087 0.00530 -0.00614 0.00635 0.00363 -0.00041 0.00683 -0.01255 0.00550 0.01140 0.01364 0.01347 0.01800 0.00862 -0.01227 -0.00096 -0.01480 0.00110 -0.00829 0.00153 -0.00609 -0.00146 -0.00195 0.00642 0.00592 0.00800 0.00364 -0.00958 -0.00075 0.00304 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                           <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>
                        </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="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13252 0.85921 0.97055 0.86198 1.20972 1.09983 1.06785 0.44026 0.30826 0.33810 1.13255 0.85915 0.97755 0.86347 1.21448 1.06351 1.08592 0.42193 0.33476 0.26542 1.15922 0.83108 0.82414 0.68425 1.01738 1.00684 1.04715 0.17881 0.15459 0.19508 1.17430 0.81429 0.72336 0.62246 0.89418 0.86777 0.89248 0.17678 0.09352 0.14535 1.17429 0.81427 0.72441 0.61893 0.86657 0.89550 0.89742 0.07825 0.14402 0.16308 1.17429 0.81425 0.72421 0.61821 0.85004 0.88524 0.92394 0.03805 0.13898 0.20801 1.17430 0.81423 0.73160 0.63827 0.83470 0.83850 0.96606 0.05521 0.10742 0.23341 1.17430 0.81424 0.73163 0.65278 0.92290 0.86471 0.85226 0.10697 0.14657 0.13335 1.17455 0.81416 0.78762 0.26230 0.82616 0.85578 0.79475 0.10620 0.06884 0.09882 1.17423 0.81411 0.72690 0.70053 0.88370 0.90061 0.91629 0.15896 0.15040 0.18794 1.17473 0.81391 0.79987 0.33830 0.82920 0.76293 0.82783 0.05357 0.10292 0.04396 1.17419 0.81430 0.72715 0.70883 0.89244 0.90356 0.94580 0.16825 0.18380 0.24410 0.51491 0.26166 0.51264 0.29403 0.51299 0.28152 0.51216 0.27578 0.51220 0.28421 0.51277 0.28006 0.51301 0.27528 0.50763 0.22430 0.51426 0.21986 0.51174 0.27420 0.50916 0.23846 0.50511 0.24525 0.50159 0.22727 0.50581 0.24552 0.50148 0.25720</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.288278 -0.218738 -0.098548 -0.404483 -0.376734 -0.375230 -0.393686 -0.399713 0.210819 -0.613681 0.252779 -0.762426 0.223430 0.193325 0.205493 0.212055 0.203591 0.207170 0.211705 0.268072 0.265878 0.214055 0.252376 0.249640 0.271143 0.248668 0.241317</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">8.37820960e-01 2.69826619e-01 -1.81435097e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1295 0.6858 -0.4612</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2843</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.1673 -75.5915 -79.8554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4201 -4.6145 8.7101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0374 -2.3868 -6.6507 1.4201 -4.6145 8.7101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.2002 -47.9696 -61.8514 -2.1519 -23.9452 -1.6215 -6.3347 -7.8297 -15.3686 -15.2101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2220.1891 -537.6023 -478.4559 83.5413 19.4618 79.1625 106.9749 50.0012 123.3979 -488.8997 -469.1702 -177.9075 57.9846 6.0612 25.3128</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">-556.4505465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.53E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.501E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7191043,-1.7744998,-4.9446046,1.0558061,-3.4307431,6.4757801</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.837821 0.2698266 -0.1814351</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.61252033"
                        y3="-1.1352751"
                        z3="1.95144997">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015693 -0.000014356 0.000010082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018910 -0.000038050 0.000024714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044692 -0.000030381 0.000053113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019097 0.000004073 -0.000004483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026489 0.000004123 0.000025362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025094 0.000028704 0.000011247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020650 0.000026025 -0.000029978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015948 -0.000047255 -0.000021831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000037121 0.000090492 -0.000044220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015874 -0.000097066 -0.000017854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026974 -0.000014412 0.000007311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015573 0.000031742 -0.000046028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000509 0.000015661 0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003605 0.000013909 0.000005067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004511 0.000020476 -0.000003628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001539 0.000004966 -0.000003202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009145 0.000000041 -0.000003436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002305 0.000004554 0.000006679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006876 0.000015262 -0.000006791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009220 0.000005896 0.000011797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026011 -0.000000268 -0.000021303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006502 0.000019144 -0.000010311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020139 0.000003111 0.000033605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007811 0.000010306 0.000005213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003129 -0.000015839 -0.000004787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015317 0.000000107 0.000006049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014588 -0.000040967 0.000014807</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.24268884"
                        y3="1.55043326"
                        z3="-1.09324835"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70849225"
                        y3="-0.1561808"
                        z3="0.29728785"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.49566222"
                        y3="0.33450385"
                        z3="-0.44821277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.11124922"
                        y3="-0.74294734"
                        z3="0.59447469"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.43705654"
                        y3="1.46217405"
                        z3="-0.48246169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.68248871"
                        y3="-1.27565953"
                        z3="0.34395769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02233423"
                        y3="0.88147296"
                        z3="-0.71391234"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37660574"
                        y3="-0.16696295"
                        z3="1.15797912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.34422638"
                        y3="1.0416635"
                        z3="1.11907807"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.35742015"
                        y3="0.88529502"
                        z3="-0.02795834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47032461"
                        y3="-0.12164932"
                        z3="0.20192518"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.49564596"
                        y3="0.75001381"
                        z3="-0.2231396"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.56102409"
                        y3="-0.13462272"
                        z3="-1.45219907"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.82308568"
                        y3="-1.5896179"
                        z3="0.55985159"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.16034099"
                        y3="-0.31251768"
                        z3="1.61362302"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.45105813"
                        y3="2.01681708"
                        z3="0.47670848"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.66428592"
                        y3="2.18697988"
                        z3="-1.2872755"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6469912"
                        y3="-1.81503972"
                        z3="-0.62594744"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35580538"
                        y3="-1.96644253"
                        z3="1.13726532"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.25330281"
                        y3="1.66708287"
                        z3="-0.71435896"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98391798"
                        y3="0.40521134"
                        z3="-1.7167059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.81731016"
                        y3="2.00257984"
                        z3="1.01066355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.86864"
                        y3="1.01604373"
                        z3="2.08820935"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.07683294"
                        y3="-1.02777664"
                        z3="0.69755652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.96659469"
                        y3="-0.37653103"
                        z3="-0.74713154"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.22207548"
                        y3="0.31535308"
                        z3="0.88862111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246774</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.61252"
                        y3="-1.13528"
                        z3="1.95145"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.24269"
                        y3="1.55043"
                        z3="-1.09325"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70849"
                        y3="-0.15618"
                        z3="0.29729"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.49566"
                        y3="0.3345"
                        z3="-0.44821"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.11125"
                        y3="-0.74295"
                        z3="0.59448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.43706"
                        y3="1.46217"
                        z3="-0.48246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.68249"
                        y3="-1.27566"
                        z3="0.34396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02233"
                        y3="0.88147"
                        z3="-0.71391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37661"
                        y3="-0.16696"
                        z3="1.15798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.34423"
                        y3="1.04166"
                        z3="1.11908"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.35742"
                        y3="0.8853"
                        z3="-0.02796"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47033"
                        y3="-0.12165"
                        z3="0.20193"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.49565"
                        y3="0.75001"
                        z3="-0.22314"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.56102"
                        y3="-0.13462"
                        z3="-1.4522"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.82309"
                        y3="-1.58962"
                        z3="0.55985"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.16034"
                        y3="-0.31252"
                        z3="1.61362"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.45106"
                        y3="2.01682"
                        z3="0.47671"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.66429"
                        y3="2.18698"
                        z3="-1.28728"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.64699"
                        y3="-1.81504"
                        z3="-0.62595"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35581"
                        y3="-1.96644"
                        z3="1.13726"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2533"
                        y3="1.66708"
                        z3="-0.71436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98392"
                        y3="0.40521"
                        z3="-1.71671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.81731"
                        y3="2.00258"
                        z3="1.01066"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.86864"
                        y3="1.01604"
                        z3="2.08821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.07683"
                        y3="-1.02778"
                        z3="0.69756"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9666"
                        y3="-0.37653"
                        z3="-0.74713"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.22208"
                        y3="0.31535"
                        z3="0.88862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C9H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</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/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/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-15141.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=000246774-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">000246774</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000281 0.000080 0.062169 0.018645</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">-7.000161e-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">731.7673341011</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.61252"
                                 y3="-1.135275"
                                 z3="1.95145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.242689"
                                 y3="1.550433"
                                 z3="-1.093248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.708492"
                                 y3="-0.156181"
                                 z3="0.297288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.495662"
                                 y3="0.334504"
                                 z3="-0.448213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.111249"
                                 y3="-0.742947"
                                 z3="0.594475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.437057"
                                 y3="1.462174"
                                 z3="-0.482462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.682489"
                                 y3="-1.27566"
                                 z3="0.343958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.022334"
                                 y3="0.881473"
                                 z3="-0.713912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.376606"
                                 y3="-0.166963"
                                 z3="1.157979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.344226"
                                 y3="1.041663"
                                 z3="1.119078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.35742"
                                 y3="0.885295"
                                 z3="-0.027958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.470325"
                                 y3="-0.121649"
                                 z3="0.201925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.495646"
                                 y3="0.750014"
                                 z3="-0.22314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.561024"
                                 y3="-0.134623"
                                 z3="-1.452199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.823086"
                                 y3="-1.589618"
                                 z3="0.559852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.160341"
                                 y3="-0.312518"
                                 z3="1.613623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.451058"
                                 y3="2.016817"
                                 z3="0.476708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.664286"
                                 y3="2.18698"
                                 z3="-1.287275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.646991"
                                 y3="-1.81504"
                                 z3="-0.625947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.355805"
                                 y3="-1.966443"
                                 z3="1.137265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.253303"
                                 y3="1.667083"
                                 z3="-0.714359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.983918"
                                 y3="0.405211"
                                 z3="-1.716706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.81731"
                                 y3="2.00258"
                                 z3="1.010664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.86864"
                                 y3="1.016044"
                                 z3="2.088209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.076833"
                                 y3="-1.027777"
                                 z3="0.697557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.966595"
                                 y3="-0.376531"
                                 z3="-0.747132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.222075"
                                 y3="0.315353"
                                 z3="0.888621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.375004 0.000000 2.332370 3.681792 0.000000 4.979537 5.901121 2.926578 0.000000 3.982682 6.064046 2.491155 1.547861 0.000000 4.687279 4.720262 2.492994 1.547080 2.544973 0.000000 2.805495 5.045729 1.484615 2.551031 1.545282 2.957715 0.000000 3.720776 3.354367 1.482480 2.546983 2.951979 1.546682 2.491609 0.000000 1.273923 3.391126 1.385043 4.222059 3.579724 3.641680 2.476229 2.561294 0.000000 2.442805 2.441407 2.514721 5.136243 4.828178 4.127937 3.889962 2.997686 1.548735 0.000000 3.323467 1.261116 3.254270 5.893942 5.739768 4.850399 4.596620 3.448664 2.537187 1.538410 0.000000 3.500761 2.445490 4.180048 7.011115 6.622479 6.154189 5.282368 4.693506 3.238393 2.591286 1.518335 0.000000 5.863149 6.841266 3.928686 1.106017 2.194079 2.193675 3.512664 3.510276 5.146569 5.999226 6.857179 8.024785 0.000000 5.477646 6.054035 3.346357 1.110108 2.182024 2.180241 2.838492 2.832396 4.724299 5.661854 6.172250 7.223307 1.779519 0.000000 4.670929 7.027538 3.438659 2.196736 1.106690 3.510118 2.174244 3.946261 4.474273 5.825589 6.683515 7.448281 2.557204 2.496805 0.000000 3.876279 6.323802 2.787246 2.186835 1.107403 2.840113 2.173416 3.378477 3.569144 4.729641 5.880071 6.781965 2.507132 3.097008 1.783437 0.000000 4.636384 4.971271 2.791173 2.185601 2.840074 1.108076 3.383597 2.178953 3.637129 3.970862 4.965530 6.301692 2.504978 3.095384 3.859501 2.687277 0.000000 5.680156 4.951893 3.438949 2.197016 3.510731 1.106662 3.951547 2.174649 4.557120 4.813570 5.338333 6.721677 2.559518 2.494229 4.360893 3.861188 1.784953 0.000000 3.494345 5.164725 2.117772 2.840724 2.186976 3.374155 1.110363 2.769317 3.161249 4.489236 4.866694 5.453427 3.854425 2.677689 2.488438 3.092487 4.067616 4.181914 0.000000 2.286491 5.503886 2.098005 3.519529 2.207521 3.943100 1.101472 3.413017 2.497960 4.042178 4.824748 5.250682 4.369032 3.863144 2.561812 2.493739 4.183572 4.984119 1.793496 0.000000 3.963508 2.527279 2.134225 3.515607 3.960953 2.205571 3.438364 1.099360 2.695582 2.510924 2.810376 4.231376 4.368041 3.838173 4.997306 4.217723 2.524100 2.532067 3.751715 4.224516 0.000000 4.286850 3.480119 2.108837 2.814770 3.344452 2.179941 2.749484 1.110809 3.231443 3.723842 3.774505 4.878423 3.831692 2.646292 4.150052 4.042653 3.092061 2.486513 2.561042 3.729369 1.769412 0.000000 3.282248 2.581199 2.738106 4.848972 4.810895 3.621100 4.176164 2.759589 2.218747 1.101252 2.167718 3.493551 5.596311 5.459225 5.885609 4.641653 3.311728 4.175648 4.829648 4.526765 2.057784 3.637933 0.000000 2.494938 3.247638 3.350092 5.972744 5.488587 5.034522 4.572181 4.028365 2.119198 1.102217 2.175813 2.723565 6.776226 6.583295 6.443686 5.223118 4.717867 5.771690 5.267005 4.494059 3.575036 4.794537 1.799903 0.000000 2.767064 3.248068 3.904943 6.809280 6.195491 6.164031 4.778873 4.737156 2.871274 2.731701 2.168818 1.105240 7.832666 7.034225 6.924125 6.344534 6.314737 6.872748 4.968497 4.552221 4.510608 4.936782 3.792960 2.751517 0.000000 4.371253 2.608609 4.795394 7.502013 7.213186 6.667657 5.823320 5.145201 4.069568 3.517220 2.167685 1.100890 8.552964 7.564436 7.991177 7.508028 6.957885 7.129651 5.796235 5.865724 4.688813 5.104779 4.320649 3.792076 1.817395 0.000000 4.032718 3.061241 4.988237 7.832685 7.415131 6.894861 6.139369 5.512933 3.884947 2.977021 2.154504 1.107994 8.799068 8.139935 8.274154 7.444455 6.898939 7.460528 6.424829 6.031680 4.942239 5.822213 3.801849 2.732880 1.775411 1.794341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.770581"
                                 y3="2.1665"
                                 z3="0.362185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.474163"
                                 y3="-1.796058"
                                 z3="-0.370354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.54136"
                                 y3="0.303113"
                                 z3="-0.134353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.308779"
                                 y3="-0.648694"
                                 z3="-0.116662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.96824"
                                 y3="0.860088"
                                 z3="-0.057646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.158225"
                                 y3="-1.491095"
                                 z3="0.483373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.606393"
                                 y3="1.150244"
                                 z3="-0.727779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.813595"
                                 y3="-1.152591"
                                 z3="-0.201907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.58081"
                                 y3="0.907608"
                                 z3="0.407555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.647731"
                                 y3="-0.002369"
                                 z3="1.064973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.583811"
                                 y3="-0.594774"
                                 z3="-0.002509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.614085"
                                 y3="0.35693"
                                 z3="-0.584003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.255659"
                                 y3="-0.851837"
                                 z3="0.41759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.465936"
                                 y3="-0.94733"
                                 z3="-1.174234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.752601"
                                 y3="1.456176"
                                 z3="-0.561848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.92758"
                                 y3="1.194068"
                                 z3="0.997411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.074773"
                                 y3="-1.289208"
                                 z3="1.569702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.361341"
                                 y3="-2.572196"
                                 z3="0.362275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.667661"
                                 y3="0.930523"
                                 z3="-1.81446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.301927"
                                 y3="2.201416"
                                 z3="-0.602975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.020518"
                                 y3="-1.723173"
                                 z3="0.230855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.868077"
                                 y3="-1.441508"
                                 z3="-1.273101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.20253"
                                 y3="-0.820263"
                                 z3="1.652852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.216303"
                                 y3="0.664819"
                                 z3="1.733155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.168072"
                                 y3="1.353632"
                                 z3="-0.754921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.037281"
                                 y3="-0.049569"
                                 z3="-1.515464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.43518"
                                 y3="0.49705"
                                 z3="0.146626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7008754 0.5668936 0.4672889</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= 5253 NPrTT= 26403 LenC2= 4980 LenP2D= 17199.</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= 150 RedAO= T EigKep= 2.21D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27.</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">-556.130518023878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.220604705816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090086681938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.299247743279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078643037463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.762745359799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.536502383480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.408291743613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645546383814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.444417618258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036125874645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450018210096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005600591837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450409878891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391668795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450438558694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028679803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450439886451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001327757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469418018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029531567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469590421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469477666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469625575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469627434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469627737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469627780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.450469627773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-556.450469628</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">5.537103239733e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761228635610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.193005079073e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65943031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88156 IEndB=       88156 NGot=   939524096 MDV=   875302466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302466 LenY=   875279525</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=  11325 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523672 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=65862803.</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= 11325 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.76D+02 5.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 6.56D+01 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 5.14D-02 2.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 1.85D-05 3.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 1.01D-09 3.90D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 9.89D-14 3.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 368 with 84 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 108.31 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">130.725 4.909 110.237 2.985 2.553 83.976</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">182.048 16.466 225.687 10.660 18.452 143.344</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">PT1095.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T12:19:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.76314 -18.73101 -14.03510 -10.00397 -10.00089 -9.93677 -9.92973 -9.91689 -9.90473 -9.90272 -9.90226 -9.89935 -0.95866 -0.94451 -0.85899 -0.73406 -0.71326 -0.69459 -0.65922 -0.61636 -0.57651 -0.53729 -0.49507 -0.48676 -0.45407 -0.43030 -0.41835 -0.41338 -0.40777 -0.39683 -0.38562 -0.38208 -0.37136 -0.35589 -0.34542 -0.34173 -0.33768 -0.32364 -0.31774 -0.31159 -0.29747 -0.29034 -0.28706 -0.21246 -0.20471 -0.19947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.07451 -0.02029 0.07905 0.08127 0.08782 0.09535 0.10090 0.10707 0.11041 0.12415 0.12693 0.13589 0.14309 0.14774 0.15702 0.16075 0.16595 0.17284 0.17665 0.18545 0.19095 0.19271 0.20772 0.20920 0.21462 0.22619 0.24149 0.24704 0.26279 0.27161 0.28276 0.28785 0.29769 0.30306 0.31056 0.32204 0.33116 0.34683 0.35360 0.37417 0.38919 0.39859 0.41381 0.41543 0.43841 0.44427 0.45898 0.46248 0.47476 0.48560 0.50333 0.51971 0.53466 0.54574 0.55409 0.60843 0.65090 0.70113 0.71754 0.72993 0.77987 0.80285 0.81420 0.82470 0.85520 0.86170 0.88489 0.93246 0.94005 0.96190 0.97284 1.00327 1.00913 1.02288 1.05699 1.07612 1.09599 1.11426 1.12768 1.13362 1.14620 1.15320 1.16460 1.20013 1.20295 1.27245 1.31897 1.34143 1.44935 1.46913 1.64041 1.69107 22.35914 22.47155 22.50488 22.56856 22.59420 22.61166 22.62671 22.65696 22.66163 31.49553 41.52296 41.56128</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.288319 -0.218757 -0.098390 -0.404428 -0.376708 -0.375320 -0.393845 -0.399416 0.210757 -0.613727 0.252780 -0.762314 0.223424 0.193282 0.205503 0.212043 0.203597 0.207175 0.211701 0.268107 0.265784 0.213955 0.252398 0.249643 0.271123 0.248652 0.241297</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.288319 -0.218757 -0.098390 0.012278 0.040838 0.035453 0.085963 0.080324 0.210757 -0.111686 0.252780 -0.001242</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">-8.19017977e-01 -3.51403913e-01 1.16428124e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30724734e+02 4.90932267e+00 1.10237222e+02 2.98525495e+00 2.55318843e+00 8.39763388e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-18.0310 -13.3786 -5.5512 0.0008 0.0009 0.0012 39.8096 57.1190 61.1376</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">39.7566 56.9950 61.0775 71.1112 137.8259 148.6306 168.2459 259.8354 292.6839 344.8096 387.0742 406.2947 423.9722 461.3220 473.7608 520.3671 529.4891 591.1892 654.6305 724.9501 799.8422 807.5609 827.5797 848.6627 890.0400 904.6833 937.3334 946.5862 991.7472 1019.8928 1027.5640 1051.8795 1087.7131 1109.8644 1124.3087 1147.9936 1154.3354 1204.9061 1230.2385 1245.2523 1254.1723 1267.6454 1275.8751 1329.2783 1336.8563 1342.6960 1347.0616 1361.1603 1375.5006 1415.7905 1444.2753 1450.9111 1454.9679 1456.3601 1463.9140 1468.1979 1475.3832 1493.8193 1582.4823 1628.3938 2961.0994 2964.4438 2969.6647 2980.0121 2983.8908 2988.7622 3038.7611 3041.6418 3047.1567 3056.0510 3063.5864 3090.4397 3103.1214 3114.0649 3124.0335</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.6048 3.7326 4.0633 6.0470 1.2354 2.8500 2.5732 2.0731 2.8533 3.6626 2.4535 2.1232 2.8658 3.0787 3.2640 2.1347 2.6728 3.2815 3.9298 3.4369 1.5375 3.4490 2.6869 1.4686 2.5064 1.7451 2.9408 1.3354 2.1366 1.9586 1.9237 2.0183 1.4124 1.5630 2.3700 1.6800 1.3869 2.5628 2.2600 1.5082 1.2701 1.5794 1.1835 1.2742 1.3625 1.5477 1.4275 1.3442 1.2497 2.6876 1.0701 1.0668 1.0974 1.0905 1.0866 1.0897 1.0885 1.0904 7.6270 7.5208 1.0708 1.0701 1.0641 1.0379 1.0612 1.0611 1.0959 1.0581 1.1021 1.1031 1.0946 1.0940 1.0939 1.1034 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0034 0.0071 0.0089 0.0180 0.0138 0.0371 0.0429 0.0825 0.1440 0.2566 0.2166 0.2065 0.3035 0.3860 0.4316 0.3406 0.4415 0.6757 0.9922 1.0642 0.5795 1.3252 1.0842 0.6232 1.1698 0.8415 1.5223 0.7050 1.2381 1.2003 1.1968 1.3158 0.9846 1.1343 1.7651 1.3045 1.0888 2.1921 2.0153 1.3780 1.1771 1.4953 1.1351 1.3266 1.4347 1.6440 1.5262 1.4673 1.3931 3.1740 1.3152 1.3232 1.3688 1.3628 1.3720 1.3840 1.3961 1.4337 11.2533 11.7499 5.5317 5.5404 5.5292 5.4303 5.5671 5.5847 5.9625 5.7675 6.0291 6.0697 6.0530 6.1561 6.2059 6.3044 6.3321</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="27">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">169.11028</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1061.06609 3183.56264 3862.15300</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99985 0.01724 5.0E-5 -0.01724 0.99958 -0.02332 -4.5E-4 0.02331 0.99973</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.08163 0.02721 0.02243</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.70088 0.56689 0.46729</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">603297.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="75">57.20 82.00 87.88 102.31 198.30 213.85 242.07 373.84 421.11 496.10 556.91 584.57 610.00 663.74 681.64 748.69 761.82 850.59 941.87 1043.04 1150.79 1161.90 1190.70 1221.03 1280.57 1301.64 1348.61 1361.92 1426.90 1467.40 1478.43 1513.42 1564.97 1596.85 1617.63 1651.70 1660.83 1733.59 1770.04 1791.64 1804.47 1823.86 1835.70 1912.53 1923.44 1931.84 1938.12 1958.40 1979.04 2037.00 2077.99 2087.53 2093.37 2095.37 2106.24 2112.41 2122.74 2149.27 2276.84 2342.89 4260.36 4265.17 4272.68 4287.57 4293.15 4300.16 4372.09 4376.24 4384.17 4396.97 4407.81 4446.45 4464.69 4480.44 4494.78</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.229784</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.242251</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.243196</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.190024</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-556.220686</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-556.208218</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-556.207274</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-556.260446</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">152.015</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">46.524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">111.910</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.284</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.946</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">150.238</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">39.680</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.271</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.122</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.834</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.690</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.455</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.687</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.458</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.586</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.190</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.498</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.011</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.418</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.879</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.336</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.762</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.308</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.727</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.205</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.609</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.185</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.588</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.051</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.465</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.393885e-87</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-87.404630</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-201.256598</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.194269e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.288404</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">42.110607</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.173822e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.240105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.763203</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">0.864391e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.936710</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.274951</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.129297e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.111589</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.072454</scalar>
                     </list>
                  </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">-2.0817 -0.8932 0.2959</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2845</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.6789 -85.7273 -70.1075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2915 2.9027 -3.5081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8257 -12.2227 3.3970 4.2915 2.9027 -3.5081</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.9687 -10.7603 -0.5181 -26.3231 20.0302 3.4674 3.6295 0.0422 -2.0533 -3.8001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2211.9900 -747.5527 -228.4140 39.8608 8.7853 5.2462 -14.8767 0.6692 5.1628 -545.1289 -413.6277 -154.7086 -10.4772 7.4344 -1.6369</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="46">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-556.4504696</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.519E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.998E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2297839</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2422514</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
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                        x3="1.682489"
                        y3="-1.27566"
                        z3="0.343958"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.022334"
                        y3="0.881473"
                        z3="-0.713912"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.376606"
                        y3="-0.166963"
                        z3="1.157979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.344226"
                        y3="1.041663"
                        z3="1.119078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.35742"
                        y3="0.885295"
                        z3="-0.027958"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.470325"
                        y3="-0.121649"
                        z3="0.201925"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.495646"
                        y3="0.750014"
                        z3="-0.22314"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.561024"
                        y3="-0.134623"
                        z3="-1.452199"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.823086"
                        y3="-1.589618"
                        z3="0.559852"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.160341"
                        y3="-0.312518"
                        z3="1.613623"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.451058"
                        y3="2.016817"
                        z3="0.476708"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.664286"
                        y3="2.18698"
                        z3="-1.287275"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.646991"
                        y3="-1.81504"
                        z3="-0.625947"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.355805"
                        y3="-1.966443"
                        z3="1.137265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.253303"
                        y3="1.667083"
                        z3="-0.714359"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.983918"
                        y3="0.405211"
                        z3="-1.716706"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.81731"
                        y3="2.00258"
                        z3="1.010664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.86864"
                        y3="1.016044"
                        z3="2.088209"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.076833"
                        y3="-1.027777"
                        z3="0.697557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.966595"
                        y3="-0.376531"
                        z3="-0.747132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.222075"
                        y3="0.315353"
                        z3="0.888621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,7,8,10,11,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.3,11.1,12.1/rA:27O1O1NCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
