<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103538</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.2047"
                        y3="-0.8147"
                        z3="-1.6282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3686"
                        y3="0.0090"
                        z3="0.1735"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.8742"
                        y3="-0.3277"
                        z3="-1.5556"/>
                  <atom elementType="C" id="a4" x3="0.8420" y3="1.3220" z3="0.3907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0824"
                        y3="0.1021"
                        z3="0.6831"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8440"
                        y3="0.9588"
                        z3="-0.7279"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6680"
                        y3="-0.2956"
                        z3="-0.4138"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6525"
                        y3="-1.2206"
                        z3="0.7707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0256"
                        y3="2.5584"
                        z3="-0.0384"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6052"
                        y3="1.7094"
                        z3="1.6800"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8894"
                        y3="-1.3822"
                        z3="0.2667"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1277"
                        y3="-0.1007"
                        z3="-0.3803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0525"
                        y3="-2.3429"
                        z3="1.4809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4635"
                        y3="-0.1627"
                        z3="-0.7320"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7624"
                        y3="-0.0126"
                        z3="0.0307"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5854"
                        y3="0.2843"
                        z3="1.6431"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5349"
                        y3="1.7942"
                        z3="-0.9067"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.3254"
                        y3="0.8278"
                        z3="-1.6861"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5165"
                        y3="-0.0221"
                        z3="0.2241"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6724"
                        y3="3.4364"
                        z3="-0.1495"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.4751"
                        y3="2.4069"
                        z3="-1.0005"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7412"
                        y3="2.8016"
                        z3="0.7057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.9099"
                        y3="2.0385"
                        z3="2.4611"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1841"
                        y3="0.8774"
                        z3="2.0926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.3026"
                        y3="2.5334"
                        z3="1.4906"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3887"
                        y3="-2.3419"
                        z3="0.3783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3003"
                        y3="-2.0463"
                        z3="2.5052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5638"
                        y3="-3.2464"
                        z3="1.5384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.9788"
                        y3="-2.6078"
                        z3="0.9615"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7903"
                        y3="-1.5578"
                        z3="-1.4024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.4071"
                        y3="0.5960"
                        z3="-1.5205"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4114"
                        y3="-1.1602"
                        z3="-1.1824"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.6225"
                        y3="-0.1384"
                        z3="-0.6328"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8247"
                        y3="-0.7533"
                        z3="0.8348"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8205"
                        y3="0.9740"
                        z3="0.5022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/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-25876.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=000103538.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103538</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 30 12 14 12 5 6 9 10 8 12 16 7 17 18 11 19 11 13 20 21 22 23 24 25 26 27 28 29 15 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4256 0.9727 1.3633 1.4312 1.2236 1.5583 1.5451 1.5425 1.5475 1.5157 1.5049 1.099 1.5333 1.0987 1.0974 1.5 1.0962 1.3454 1.5037 1.0962 1.0951 1.0958 1.0963 1.0943 1.096 1.0876 1.0948 1.0952 1.0945 1.5137 1.0957 1.0957 1.0935 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 12 5 5 5 6 6 9 4 4 4 8 8 12 4 4 4 7 7 17 1 1 1 6 6 11 5 5 11 4 4 4 20 20 21 4 4 4 23 23 24 7 7 8 2 2 3 8 8 8 27 27 28 2 2 2 15 15 31 14 14 14 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 14 6 9 10 9 10 10 8 12 16 12 16 16 7 17 18 17 18 18 6 11 19 11 19 19 11 13 13 20 21 22 21 22 22 23 24 25 24 25 25 8 26 26 3 5 5 27 28 29 28 29 29 15 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">107.884 115.4478 109.6665 111.4524 109.4028 109.2848 110.0106 106.9855 113.9786 112.6417 107.7965 105.0719 108.4278 108.7653 113.1107 110.2969 110.7167 108.5076 109.5825 104.2313 109.0082 108.5482 107.1669 113.992 109.3325 108.5731 121.9338 116.8282 121.2209 110.9725 112.0548 111.0605 106.9505 107.6951 107.8981 110.8526 112.6238 110.9803 107.1635 107.5177 107.4661 124.0663 116.5825 119.3167 126.4205 109.5335 124.046 110.2318 112.1294 110.6895 107.5627 108.5422 107.5475 109.0129 109.4427 109.4461 109.7611 109.7663 109.3972 110.9642 110.5934 110.5988 108.8432 108.8549 106.8724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">30 30 30 14 14 12 12 12 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 12 12 16 16 4 4 8 8 16 16 4 4 4 17 17 17 18 18 18 1 1 6 6 19 19 5 5 13 13 5 5 5 11 11 11 2 2 2 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 11 19 3 5 15 31 32 8 12 16 8 12 16 8 12 16 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 11 13 2 3 2 3 2 3 1 11 19 1 11 19 1 11 19 8 26 8 26 8 26 7 26 7 26 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">174.7781 -60.5269 56.5562 -0.0018 179.9774 -179.999 -59.9415 59.9351 44.4206 -75.1755 164.8269 165.5697 45.9736 -74.0241 -76.3197 164.0842 44.0865 -55.3696 -177.0925 68.066 -177.8168 60.4602 -54.3812 65.002 -56.721 -171.5624 174.5999 -65.9164 54.8363 -64.0288 55.455 176.2077 55.0459 174.5296 -64.7177 -63.508 56.5485 177.0832 175.9613 -63.9822 56.5525 57.3572 177.4137 -62.0516 -18.2029 160.3085 105.5848 -75.9039 -138.2548 40.2566 -119.2104 60.7694 116.1547 -63.8655 0.2266 -179.7936 160.2905 38.852 -82.8574 -76.9866 161.5748 39.8655 36.232 -85.2065 153.0841 -132.5211 49.6358 -10.828 171.3288 111.3 -66.5432 0.4731 178.2609 -177.9735 -0.1857 -57.6389 -177.4434 62.4582 120.8839 1.0793 -119.019 -179.9928 -59.0988 59.0949 60.1465 -178.9595 -60.7659 -60.1248 60.7692 178.9629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 8515 NPrTT= 42570 LenC2= 8004 LenP2D= 26568.</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= 190 RedAO= T EigKep= 1.36D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 10 out of a maximum of 200</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="99">0.00139 0.00225 0.00243 0.00466 0.00585 0.00680 0.00724 0.01117 0.01128 0.01291 0.01367 0.01668 0.02183 0.03119 0.03530 0.04031 0.04438 0.04733 0.04893 0.05004 0.05073 0.05350 0.05372 0.05462 0.05489 0.05537 0.05543 0.05676 0.05808 0.05977 0.06441 0.07066 0.07188 0.07315 0.07749 0.08329 0.08910 0.10991 0.11588 0.13570 0.14179 0.15725 0.15838 0.15962 0.15985 0.16000 0.16000 0.16000 0.16003 0.16005 0.16006 0.16012 0.16026 0.16041 0.16258 0.16428 0.16847 0.19500 0.21708 0.22192 0.23957 0.24972 0.24995 0.25822 0.26613 0.27701 0.27956 0.28219 0.28557 0.30311 0.30588 0.31567 0.31786 0.32113 0.33769 0.33867 0.33999 0.34037 0.34096 0.34116 0.34132 0.34144 0.34163 0.34172 0.34237 0.34239 0.34246 0.34267 0.34302 0.34383 0.34436 0.34940 0.35238 0.37481 0.42362 0.51318 0.52882 0.53834 0.90945</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.72669991D-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">0.00146779 0.00000246 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000055 0.00000055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">2.80507 1.87415 2.64900 2.83040 2.36535 2.98168 2.93585 2.92955 2.93684 2.89848 2.89800 2.09384 2.89718 2.09068 2.08848 2.86397 2.10675 2.56881 2.86501 2.08949 2.08846 2.09057 2.09076 2.08697 2.09019 2.08168 2.09371 2.08549 2.09348 2.88192 2.08839 2.08823 2.08872 2.08549 2.08539 1.89939 2.02272 1.90192 1.93488 1.88523 1.90842 1.94161 1.89196 1.97281 1.94807 1.88540 1.91064 1.89512 1.84659 1.96410 1.91821 1.91271 1.91120 1.87362 1.88177 1.84737 1.94982 1.88515 1.95565 1.92607 1.89842 2.12360 2.02321 2.13638 1.91990 1.94743 1.94070 1.87782 1.88457 1.89116 1.92966 1.95477 1.92432 1.88234 1.88250 1.88802 2.17685 2.02873 2.07724 2.13916 1.92712 2.21687 1.94180 1.94775 1.93945 1.88928 1.85996 1.88210 1.86368 1.88857 1.88981 1.96597 1.96767 1.88534 1.91679 1.93714 1.93652 1.89081 1.89065 1.89065 -3.08103 -0.94794 1.13922 -0.00895 3.12410 3.12777 -1.03487 1.00452 0.77973 -1.38315 2.87701 2.88090 0.71801 -1.30501 -1.33179 2.78852 0.76549 -1.04979 3.09847 1.03353 3.11602 0.98110 -1.08385 1.02686 -1.10806 3.11018 3.02844 -1.17205 0.94160 -1.15745 0.92525 3.03890 0.96201 3.04471 -1.12482 -1.18905 0.91073 3.01404 3.00752 -1.17589 0.92742 0.90861 3.00839 -1.17148 -0.28596 2.85565 1.89732 -1.24425 -2.37767 0.76394 -1.97351 1.15907 2.11215 -1.03846 0.07310 -3.07751 2.90531 0.77595 -1.34240 -1.23901 2.91482 0.79647 0.79938 -1.32997 2.83486 -2.31784 0.85278 -0.24816 2.92246 1.88603 -1.22654 0.00559 3.11742 -3.13602 -0.02420 -1.04140 3.12956 1.02810 2.10021 -0.01202 -2.11347 3.14112 -1.05174 1.05140 1.07038 -3.12248 -1.01935 -1.06882 1.02151 3.12464</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">0.00011 0.00008 0.00011 -0.00027 0.00031 0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00007 -0.00007 0.00000 -0.00007 -0.00003 -0.00005 -0.00008 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00006 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00002 0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00007 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00007 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00004 -0.00004 0.00000 -0.00009 -0.00005 0.00014 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00005 -0.00003 -0.00001 0.00002 0.00005 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00002 0.00001 0.00006 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">0.00027 0.00027 0.00035 -0.00050 0.00063 0.00015 -0.00003 -0.00002 0.00011 0.00008 0.00015 0.00008 0.00031 -0.00023 0.00004 -0.00015 0.00007 -0.00010 -0.00026 0.00006 0.00000 -0.00002 -0.00001 -0.00008 0.00004 0.00012 0.00003 -0.00004 0.00010 0.00002 0.00012 0.00014 0.00013 -0.00009 -0.00008 -0.00023 0.00004 -0.00032 0.00005 -0.00008 0.00002 0.00024 0.00009 0.00012 0.00009 0.00045 0.00021 0.00008 -0.00102 0.00039 -0.00006 -0.00026 0.00021 -0.00118 0.00091 -0.00062 -0.00004 -0.00002 -0.00005 0.00129 -0.00052 -0.00023 -0.00005 0.00029 -0.00017 -0.00007 -0.00002 0.00001 0.00005 0.00022 -0.00001 -0.00026 -0.00013 0.00021 -0.00010 0.00031 0.00030 -0.00037 0.00005 -0.00045 -0.00038 0.00083 0.00013 0.00014 -0.00040 0.00030 -0.00039 0.00022 0.00006 0.00019 0.00006 0.00026 0.00023 -0.00079 -0.00024 -0.00013 -0.00017 -0.00002 -0.00001 0.00059 -0.00423 -0.00472 -0.00540 -0.00019 0.00018 0.00177 0.00222 0.00142 0.00060 0.00017 0.00108 0.00045 0.00002 0.00094 0.00054 0.00011 0.00102 0.00028 -0.00021 -0.00113 0.00040 -0.00009 -0.00101 0.00012 -0.00037 -0.00129 0.00058 0.00043 0.00064 0.00023 0.00008 0.00030 0.00059 0.00044 0.00066 -0.00019 -0.00010 0.00002 0.00010 0.00019 0.00032 -0.00013 -0.00004 0.00009 -0.00088 -0.00080 -0.00053 -0.00045 -0.00158 -0.00150 -0.00345 -0.00305 -0.00382 -0.00342 -0.00347 -0.00308 -0.00139 -0.00091 -0.00111 -0.00105 -0.00057 -0.00077 -0.00052 -0.00003 -0.00023 0.00180 0.00261 0.00095 0.00176 0.00218 0.00299 0.00005 -0.00079 -0.00004 -0.00088 0.00176 0.00120 0.00109 0.00185 0.00128 0.00117 0.00028 0.00002 0.00057 -0.00014 -0.00040 0.00014 0.00053 0.00027 0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="190">0.00005 -0.00009 -0.00008 -0.00064 -0.00015 0.00004 -0.00004 -0.00007 -0.00006 -0.00018 -0.00014 -0.00004 0.00002 -0.00001 -0.00002 -0.00008 -0.00014 -0.00001 -0.00002 -0.00004 -0.00002 -0.00006 -0.00004 -0.00006 -0.00004 -0.00004 -0.00008 -0.00005 0.00000 0.00007 -0.00004 0.00001 -0.00004 -0.00006 -0.00003 0.00025 0.00038 -0.00017 -0.00002 0.00007 0.00005 0.00006 0.00001 -0.00008 -0.00032 -0.00013 0.00033 -0.00004 0.00027 0.00022 0.00011 0.00018 -0.00009 -0.00015 -0.00031 0.00014 -0.00002 -0.00004 -0.00003 -0.00007 0.00001 0.00011 -0.00008 -0.00002 -0.00007 0.00004 0.00012 -0.00005 0.00006 -0.00011 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00004 0.00006 -0.00002 -0.00006 0.00008 0.00000 -0.00003 0.00014 -0.00013 0.00023 0.00037 0.00021 -0.00026 -0.00045 -0.00005 0.00021 -0.00015 -0.00002 0.00002 0.00002 -0.00007 0.00032 0.00036 0.00034 -0.00095 -0.00072 0.00139 0.00142 0.00167 0.00028 0.00015 0.00009 0.00023 0.00010 0.00003 0.00027 0.00014 0.00007 -0.00004 -0.00015 0.00004 0.00005 -0.00006 0.00014 -0.00003 -0.00014 0.00005 0.00105 0.00097 0.00095 0.00086 0.00078 0.00076 0.00098 0.00089 0.00087 -0.00025 -0.00021 -0.00024 -0.00012 -0.00008 -0.00010 -0.00023 -0.00019 -0.00021 -0.00001 0.00051 -0.00024 0.00029 0.00024 0.00076 0.00168 0.00193 0.00178 0.00202 0.00152 0.00177 -0.00054 -0.00060 -0.00054 -0.00032 -0.00037 -0.00032 -0.00081 -0.00086 -0.00081 0.00096 0.00029 0.00111 0.00043 0.00101 0.00034 -0.00077 -0.00008 -0.00132 -0.00063 0.00122 0.00124 0.00136 0.00175 0.00177 0.00189 0.00062 0.00068 0.00047 0.00016 0.00022 0.00002 0.00077 0.00083 0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">0.00032 0.00018 0.00026 -0.00114 0.00048 0.00018 -0.00006 -0.00009 0.00005 -0.00010 0.00002 0.00003 0.00033 -0.00023 0.00002 -0.00023 -0.00007 -0.00011 -0.00029 0.00001 -0.00002 -0.00008 -0.00005 -0.00014 -0.00001 0.00008 -0.00005 -0.00009 0.00010 0.00009 0.00008 0.00015 0.00009 -0.00015 -0.00012 0.00003 0.00042 -0.00049 0.00004 -0.00002 0.00008 0.00030 0.00009 0.00004 -0.00024 0.00032 0.00054 0.00004 -0.00075 0.00061 0.00006 -0.00008 0.00011 -0.00133 0.00061 -0.00048 -0.00006 -0.00005 -0.00008 0.00122 -0.00051 -0.00012 -0.00014 0.00026 -0.00024 -0.00003 0.00010 -0.00004 0.00010 0.00011 0.00001 -0.00023 -0.00013 0.00021 -0.00013 0.00027 0.00031 -0.00039 0.00008 -0.00049 -0.00032 0.00081 0.00007 0.00022 -0.00040 0.00027 -0.00026 0.00009 0.00029 0.00056 0.00027 0.00000 -0.00021 -0.00084 -0.00004 -0.00029 -0.00018 0.00000 0.00001 0.00052 -0.00391 -0.00435 -0.00506 -0.00115 -0.00053 0.00315 0.00364 0.00309 0.00088 0.00032 0.00117 0.00068 0.00012 0.00097 0.00081 0.00025 0.00110 0.00024 -0.00036 -0.00109 0.00045 -0.00015 -0.00088 0.00010 -0.00051 -0.00124 0.00163 0.00140 0.00159 0.00109 0.00086 0.00106 0.00157 0.00134 0.00153 -0.00044 -0.00031 -0.00021 -0.00001 0.00011 0.00022 -0.00035 -0.00023 -0.00013 -0.00090 -0.00029 -0.00076 -0.00016 -0.00135 -0.00074 -0.00176 -0.00112 -0.00204 -0.00140 -0.00195 -0.00131 -0.00193 -0.00150 -0.00165 -0.00137 -0.00093 -0.00108 -0.00132 -0.00089 -0.00104 0.00276 0.00290 0.00206 0.00220 0.00320 0.00333 -0.00072 -0.00087 -0.00137 -0.00151 0.00299 0.00244 0.00245 0.00360 0.00305 0.00306 0.00090 0.00070 0.00104 0.00003 -0.00018 0.00016 0.00130 0.00110 0.00144</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">2.80539 1.87434 2.64927 2.82926 2.36583 2.98186 2.93578 2.92946 2.93689 2.89839 2.89802 2.09387 2.89752 2.09044 2.08850 2.86374 2.10667 2.56870 2.86473 2.08950 2.08844 2.09049 2.09071 2.08682 2.09018 2.08175 2.09366 2.08540 2.09358 2.88201 2.08848 2.08839 2.08880 2.08534 2.08527 1.89942 2.02314 1.90143 1.93491 1.88521 1.90850 1.94192 1.89206 1.97284 1.94783 1.88571 1.91118 1.89516 1.84584 1.96471 1.91826 1.91263 1.91131 1.87229 1.88237 1.84689 1.94976 1.88510 1.95557 1.92729 1.89791 2.12347 2.02307 2.13664 1.91966 1.94740 1.94080 1.87778 1.88468 1.89128 1.92968 1.95454 1.92420 1.88255 1.88237 1.88829 2.17716 2.02835 2.07732 2.13867 1.92680 2.21768 1.94187 1.94797 1.93905 1.88955 1.85970 1.88220 1.86397 1.88913 1.89008 1.96597 1.96745 1.88449 1.91675 1.93685 1.93634 1.89081 1.89065 1.89117 -3.08494 -0.95229 1.13417 -0.01010 3.12357 3.13092 -1.03124 1.00760 0.78061 -1.38283 2.87818 2.88158 0.71814 -1.30404 -1.33098 2.78876 0.76659 -1.04955 3.09811 1.03244 3.11647 0.98095 -1.08473 1.02696 -1.10857 3.10895 3.03007 -1.17065 0.94319 -1.15636 0.92611 3.03995 0.96358 3.04605 -1.12329 -1.18949 0.91041 3.01383 3.00751 -1.17578 0.92764 0.90826 3.00816 -1.17161 -0.28686 2.85536 1.89656 -1.24441 -2.37902 0.76320 -1.97527 1.15795 2.11011 -1.03986 0.07115 -3.07882 2.90337 0.77445 -1.34405 -1.24038 2.91389 0.79539 0.79806 -1.33086 2.83383 -2.31507 0.85568 -0.24609 2.92466 1.88923 -1.22321 0.00487 3.11655 -3.13739 -0.02571 -1.03841 3.13200 1.03055 2.10381 -0.00897 -2.11041 -3.14116 -1.05104 1.05244 1.07040 -3.12266 -1.01919 -1.06751 1.02261 3.12608</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">0.000306 0.000043 0.006269 0.001468</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">-1.010985e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 30 12 14 12 5 6 9 10 8 12 16 7 17 18 11 19 11 13 20 21 22 23 24 25 26 27 28 29 15 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4844 0.9918 1.4018 1.4978 1.2517 1.5778 1.5536 1.5502 1.5541 1.5338 1.5336 1.108 1.5331 1.1063 1.1052 1.5155 1.1148 1.3594 1.5161 1.1057 1.1052 1.1063 1.1064 1.1044 1.1061 1.1016 1.1079 1.1036 1.1078 1.525 1.1051 1.105 1.1053 1.1036 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 12 5 5 5 6 6 9 4 4 4 8 8 12 4 4 4 7 7 17 1 1 1 6 6 11 5 5 11 4 4 4 20 20 21 4 4 4 23 23 24 7 7 8 2 2 3 8 8 8 27 27 28 2 2 2 15 15 31 14 14 14 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 14 6 9 10 9 10 10 8 12 16 12 16 16 7 17 18 17 18 18 6 11 19 11 19 19 11 13 13 20 21 22 21 22 22 23 24 25 24 25 25 8 26 26 3 5 5 27 28 29 28 29 29 15 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">108.8273 115.8936 108.9722 110.8604 108.0157 109.3444 111.2463 108.4015 113.0336 111.616 108.0253 109.4718 108.5821 105.8018 112.5347 109.9051 109.5902 109.5037 107.3506 107.8172 105.8467 111.7164 108.0111 112.0508 110.3558 108.7716 121.6731 115.9212 122.4057 110.002 111.5795 111.1939 107.5911 107.9781 108.3557 110.5617 111.9999 110.2556 107.8502 107.8594 108.1758 124.7245 116.2379 119.0173 122.5649 110.4158 127.0173 111.2569 111.598 111.1222 108.2479 106.568 107.8367 106.7809 108.2069 108.2783 112.6418 112.739 108.0219 109.8237 110.9897 110.9545 108.3356 108.326 108.3265</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">30 30 30 14 14 12 12 12 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 12 12 16 16 4 4 8 8 16 16 4 4 4 17 17 17 18 18 18 1 1 6 6 19 19 5 5 13 13 5 5 5 11 11 11 2 2 2 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">6 11 19 3 5 15 31 32 8 12 16 8 12 16 8 12 16 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 11 13 2 3 2 3 2 3 1 11 19 1 11 19 1 11 19 8 26 8 26 8 26 7 26 7 26 27 28 29 27 28 29 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-176.5297 -54.3128 65.2728 -0.5128 178.998 179.2081 -59.2939 57.5546 44.6755 -79.2487 164.8406 165.0633 41.1391 -74.7716 -76.3057 159.7701 43.8594 -60.1486 177.5294 59.2167 178.5347 56.2128 -62.1 58.8349 -63.487 178.2002 173.5168 -67.1534 53.9498 -66.3169 53.0129 174.116 55.1194 174.4491 -64.4477 -68.1274 52.1808 172.6918 172.3183 -67.3736 53.1375 52.0598 172.3679 -67.121 -16.3844 163.6167 108.7086 -71.2903 -136.2306 43.7705 -113.0736 66.41 121.0173 -59.4991 4.1882 -176.3282 166.4617 44.4588 -76.9138 -70.9901 167.007 45.6343 45.8013 -76.2016 162.4258 -132.8023 48.8606 -14.2182 167.4447 108.0615 -70.2756 0.3205 178.6148 -179.6807 -1.3864 -59.6678 179.3103 58.906 120.3333 -0.6886 -121.0929 -180.0268 -60.2601 60.2407 61.3281 -178.9052 -58.4043 -61.2387 58.528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="3.2047"
                                 y3="-0.8147"
                                 z3="-1.6282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3686"
                                 y3="0.0090"
                                 z3="0.1735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.8742"
                                 y3="-0.3277"
                                 z3="-1.5556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.8420" y3="1.3220" z3="0.3907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0824"
                                 y3="0.1021"
                                 z3="0.6831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8440"
                                 y3="0.9588"
                                 z3="-0.7279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6680"
                                 y3="-0.2956"
                                 z3="-0.4138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6525"
                                 y3="-1.2206"
                                 z3="0.7707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0256"
                                 y3="2.5584"
                                 z3="-0.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6052"
                                 y3="1.7094"
                                 z3="1.6800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8894"
                                 y3="-1.3822"
                                 z3="0.2667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1277"
                                 y3="-0.1007"
                                 z3="-0.3803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0525"
                                 y3="-2.3429"
                                 z3="1.4809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4635"
                                 y3="-0.1627"
                                 z3="-0.7320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.7624"
                                 y3="-0.0126"
                                 z3="0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.5854"
                                 y3="0.2843"
                                 z3="1.6431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5349"
                                 y3="1.7942"
                                 z3="-0.9067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.3254"
                                 y3="0.8278"
                                 z3="-1.6861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.5165"
                                 y3="-0.0221"
                                 z3="0.2241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6724"
                                 y3="3.4364"
                                 z3="-0.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4751"
                                 y3="2.4069"
                                 z3="-1.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7412"
                                 y3="2.8016"
                                 z3="0.7057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.9099"
                                 y3="2.0385"
                                 z3="2.4611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1841"
                                 y3="0.8774"
                                 z3="2.0926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.3026"
                                 y3="2.5334"
                                 z3="1.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.3887"
                                 y3="-2.3419"
                                 z3="0.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3003"
                                 y3="-2.0463"
                                 z3="2.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.5638"
                                 y3="-3.2464"
                                 z3="1.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.9788"
                                 y3="-2.6078"
                                 z3="0.9615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7903"
                                 y3="-1.5578"
                                 z3="-1.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.4071"
                                 y3="0.5960"
                                 z3="-1.5205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.4114"
                                 y3="-1.1602"
                                 z3="-1.1824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.6225"
                                 y3="-0.1384"
                                 z3="-0.6328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.8247"
                                 y3="-0.7533"
                                 z3="0.8348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8205"
                                 y3="0.9740"
                                 z3="0.5022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.914920 0.000000 4.108511 2.310062 0.000000 3.771445 3.475500 3.074888 0.000000 4.121608 2.344157 2.413183 1.558258 0.000000 2.409844 4.411422 3.119099 1.545052 2.536902 0.000000 1.425580 5.079866 3.721817 2.568682 2.987650 1.533347 0.000000 3.526074 3.315963 2.922286 2.577814 1.515680 2.900907 2.514141 0.000000 4.900198 3.503789 3.382471 1.542505 2.562350 2.518076 3.907495 3.915161 0.000000 4.457989 4.577334 4.557006 1.547529 2.534801 2.533458 3.087648 3.212377 2.483714 0.000000 2.375440 4.480479 3.474224 2.902606 2.502904 2.543928 1.499999 1.345382 4.369801 3.411184 0.000000 4.564728 1.363291 1.223569 2.549163 1.504859 3.174014 3.800848 2.397517 2.918529 3.871697 3.341219 0.000000 4.755129 3.550359 3.735847 3.926851 2.572043 4.401901 3.896466 1.503651 5.131970 4.382778 2.483586 3.106056 0.000000 6.759672 1.431159 2.722135 4.690642 3.674842 5.424697 6.141189 4.507629 4.478759 5.917282 5.580154 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.13230 0.85948 0.94400 0.91027 1.21491 1.14415 1.10356 0.39439 0.33952 0.37568 1.13234 0.85927 0.95073 0.88018 1.00239 1.25316 1.19661 0.12206 0.45622 0.37643 1.13248 0.85917 0.97505 0.83739 1.29738 1.01994 1.08333 0.42774 0.36085 0.20153 1.17437 0.81400 0.72461 0.49666 0.85351 0.84942 0.86512 -0.02547 -0.02768 -0.04456 1.17422 0.81386 0.72049 0.69650 0.89133 0.88089 0.90201 0.08510 0.02750 0.14063 1.17424 0.81410 0.72224 0.65500 0.89150 0.88478 0.90976 0.13820 0.14378 0.18045 1.17435 0.81405 0.74350 0.55919 0.91472 0.89104 0.78034 0.17843 0.02122 0.05356 1.17441 0.81393 0.75221 0.37379 0.90007 0.86742 0.80513 -0.05077 -0.17145 0.11133 1.17422 0.81421 0.72405 0.72217 0.91089 0.88835 0.92517 0.20823 0.17655 0.23461 1.17423 0.81421 0.72510 0.70568 0.91110 0.92420 0.88491 0.21791 0.23866 0.17433 1.17438 0.81395 0.74705 0.53625 0.90701 0.89667 0.81469 0.11849 0.17862 0.24939 1.17454 0.81373 0.80355 0.24884 0.84582 0.73721 0.89424 0.05337 0.17847 0.06756 1.17416 0.81426 0.72479 0.73065 0.93051 0.90248 0.91696 0.24742 0.18297 0.21401 1.17431 0.81425 0.74843 0.57579 0.78541 0.98084 0.86005 0.01404 0.19129 0.09122 1.17418 0.81433 0.72680 0.67186 0.88431 0.93727 0.91631 0.14042 0.22754 0.19096 0.51415 0.24797 0.51775 0.27149 0.51011 0.21331 0.52606 0.26981 0.51429 0.26391 0.51601 0.24801 0.51497 0.26673 0.51557 0.27332 0.51667 0.24698 0.51460 0.26470 0.52209 0.26063 0.51304 0.26216 0.51430 0.25585 0.51385 0.24906 0.50058 0.16602 0.51792 0.25810 0.51792 0.25829 0.51189 0.27200 0.51274 0.25955 0.51270 0.25890</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2227 -0.1926 2.9515</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2006</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.8703 -85.5222 -100.1439</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8777 6.1548 -2.1061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9752 2.3232 -12.2984 -2.8777 6.1548 -2.1061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.5819 -18.5609 5.8074 17.2540 -25.6570 -9.0753 -12.3052 1.2693 -5.1414 2.4477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2599.7814 -1054.3528 -689.0090 -88.6543 59.4684 -31.6406 6.4708 7.3937 -3.3093 -599.7420 -632.4828 -288.5816 23.8277 -16.1955 -7.5647</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="3.457779"
                                 y3="-0.669551"
                                 z3="-1.585226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.423046"
                                 y3="0.047354"
                                 z3="0.189297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.00745"
                                 y3="-0.440837"
                                 z3="-1.593497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.834388"
                                 y3="1.282466"
                                 z3="0.366787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.059748"
                                 y3="0.01816"
                                 z3="0.669474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.859248"
                                 y3="0.922119"
                                 z3="-0.743813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.786043"
                                 y3="-0.229365"
                                 z3="-0.336872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.752627"
                                 y3="-1.277735"
                                 z3="0.784709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.036912"
                                 y3="2.474478"
                                 z3="-0.105673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.551393"
                                 y3="1.69055"
                                 z3="1.683838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.027935"
                                 y3="-1.364199"
                                 z3="0.322145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.160499"
                                 y3="-0.160441"
                                 z3="-0.383258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.046067"
                                 y3="-2.446552"
                                 z3="1.442885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.590967"
                                 y3="-0.074519"
                                 z3="-0.740468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.844666"
                                 y3="0.168204"
                                 z3="0.093255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.585465"
                                 y3="0.191848"
                                 z3="1.629234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.465536"
                                 y3="1.811432"
                                 z3="-0.999788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.321316"
                                 y3="0.605639"
                                 z3="-1.655888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.570476"
                                 y3="0.134378"
                                 z3="0.366854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.585554"
                                 y3="3.38327"
                                 z3="-0.201735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4948"
                                 y3="2.277463"
                                 z3="-1.092037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.846111"
                                 y3="2.689707"
                                 z3="0.617328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.821218"
                                 y3="2.075311"
                                 z3="2.420649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.082768"
                                 y3="0.839994"
                                 z3="2.146265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.288208"
                                 y3="2.491508"
                                 z3="1.486399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.579149"
                                 y3="-2.309568"
                                 z3="0.448275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.260273"
                                 y3="-2.199228"
                                 z3="2.47851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.689136"
                                 y3="-3.342757"
                                 z3="1.477438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.879041"
                                 y3="-2.713629"
                                 z3="0.895061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.029093"
                                 y3="-1.45425"
                                 z3="-1.381679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.467457"
                                 y3="0.668405"
                                 z3="-1.549246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.568563"
                                 y3="-1.081542"
                                 z3="-1.194923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.741881"
                                 y3="0.090063"
                                 z3="-0.547517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.930813"
                                 y3="-0.576108"
                                 z3="0.9035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.828541"
                                 y3="1.174231"
                                 z3="0.546517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.184415 0.000000 4.471090 2.328218 0.000000 3.808268 3.488249 3.194504 0.000000 4.234337 2.411763 2.495968 1.577836 0.000000 2.407632 4.469222 3.285966 1.553583 2.548934 0.000000 1.484379 5.242903 4.001802 2.567047 3.028618 1.533123 0.000000 3.647510 3.492173 3.074757 2.595376 1.533812 2.898336 2.547902 0.000000 4.928170 3.416369 3.413888 1.550250 2.575824 2.532284 3.915775 3.936402 0.000000 4.459951 4.553011 4.672410 1.554108 2.534087 2.564908 3.048558 3.202683 2.517857 0.000000 2.482953 4.671334 3.706190 2.903685 2.527840 2.528236 1.515547 1.359357 4.379734 3.378283 0.000000 4.799209 1.401793 1.251688 2.573737 1.533556 3.228127 3.947416 2.504505 2.877898 3.879872 3.480336 0.000000 4.895607 3.726602 3.788457 3.960431 2.585376 4.406498 3.948535 1.516099 5.159598 4.409045 2.520981 3.164949 0.000000 7.124079 1.497784 2.745252 4.759327 3.803424 5.540591 6.391645 4.758225 4.419464 5.952865 5.862123 2.458080 4.860205 0.000000 8.511740 2.426535 4.235598 5.793794 4.821823 6.797906 7.653156 5.822245 5.336007 6.764396 7.045090 3.729364 5.707689 1.525047 0.000000 5.236658 2.339017 3.311248 2.190708 1.108010 3.484433 3.925565 2.159488 2.919112 2.610603 3.310532 2.122475 2.719322 3.836599 4.527757 0.000000 2.735426 5.331428 4.181726 2.192710 3.518425 1.106338 2.169570 3.957453 2.738853 2.837626 3.467511 4.173310 5.472742 6.348644 7.571921 4.340900 0.000000 2.489091 4.211488 2.553851 2.187786 2.767630 1.105175 2.140668 3.134808 2.782177 3.519053 2.879616 2.892381 4.532607 5.042929 6.424187 3.820872 1.787076 0.000000 2.114147 5.996783 5.013108 2.967202 3.644669 2.186874 1.114842 3.179456 4.325806 2.869288 2.151085 4.799136 4.498945 7.249556 8.419656 4.343817 2.429220 3.061420 0.000000 5.156460 4.509203 4.370178 2.190550 3.535446 2.823722 4.232203 4.767174 1.105709 2.711739 4.989326 3.954685 6.081335 5.448840 6.317511 3.861205 2.577188 3.220425 4.448410 0.000000 4.954897 3.214551 2.811304 2.210187 2.897695 2.738569 4.197427 4.209238 1.105166 3.498122 4.650356 2.624671 5.388384 3.904058 4.977471 3.429771 2.998214 2.532035 4.821581 1.783987 0.000000 5.887217 3.106761 3.835895 2.206167 2.785363 3.506571 4.756472 4.280722 1.106281 2.807807 4.978095 3.036998 5.278133 4.125384 4.756162 2.707617 3.788593 3.769428 5.108687 1.789289 1.793124 0.000000 5.525645 4.429085 5.078228 2.201619 2.841582 3.524369 4.095851 3.731478 2.697781 1.106384 4.205962 4.097278 4.690856 5.837963 6.415300 2.480429 3.804314 4.362131 3.942552 2.939930 3.756559 2.531686 0.000000 4.253634 4.975978 5.017548 2.218282 2.728864 2.899871 2.793581 2.847435 3.497971 1.104374 2.861623 4.232982 3.929921 6.431239 7.256410 2.794079 3.314792 3.884726 2.424350 3.771339 4.381412 3.786478 1.786842 0.000000 4.560161 5.463724 5.380127 2.197477 3.506809 2.760586 3.312900 4.130081 2.818008 1.106080 4.036051 4.735190 5.423424 6.790297 7.629973 3.683318 2.583617 3.790165 2.907516 2.558138 3.799906 3.258608 1.788324 1.790286 0.000000 2.756225 5.535712 4.530418 3.994189 3.525766 3.518968 2.233049 2.124629 5.480669 4.310898 1.101575 4.392626 2.724797 6.669250 7.834438 4.203157 4.369489 3.808948 2.638604 6.066741 5.732590 6.062486 5.119350 3.612382 4.920638 0.000000 5.716448 3.868489 4.497939 4.216616 2.868734 4.961708 4.592035 2.178091 5.345224 4.363944 3.253164 3.627227 1.107941 5.096051 5.684261 2.558175 5.967745 5.240415 4.957767 6.250073 5.731018 5.263923 4.409610 3.851896 5.429737 3.492327 0.000000 4.918469 4.778895 4.553042 4.758922 3.536864 4.948969 4.169167 2.179042 6.072365 5.110799 2.653635 4.124377 1.103593 5.824069 6.698192 3.760463 5.988148 5.080081 4.650375 6.933238 6.292121 6.283900 5.501142 4.459254 6.049443 2.387217 1.791978 0.000000 5.397971 3.241154 3.372683 4.379919 2.860910 4.837645 4.595876 2.176307 5.350431 5.091755 3.255719 2.869162 1.107820 4.122427 4.967296 3.011145 5.937409 4.729319 5.309271 6.365546 5.385833 5.410569 5.305870 4.792292 6.121650 3.510266 1.776174 1.787218 0.000000 0.991758 6.808294 5.141851 4.555534 4.805605 3.280584 2.033995 3.931872 5.796162 5.042436 2.629783 5.440831 4.982702 7.770465 9.140644 5.750598 3.640773 3.413267 2.406540 6.054075 5.871557 6.703434 6.099669 4.636607 5.179339 2.486491 5.818480 4.785010 5.555120 0.000000 7.053390 2.121092 2.698891 4.749118 4.118011 5.393226 6.432893 5.200377 4.136961 6.056935 6.150847 2.714511 5.567823 1.105130 2.201071 4.316911 6.067027 4.790372 7.313626 5.060946 3.410982 3.956155 6.011006 6.670175 6.757702 7.029926 5.893400 6.521312 4.910467 7.793074 0.000000 7.049224 2.121952 2.669956 5.235785 4.122755 5.803386 6.468654 4.757113 5.128772 6.495053 5.805358 2.702962 4.678336 1.105046 2.202204 4.300728 6.694604 5.193264 7.408339 6.178807 4.554286 4.991825 6.504481 6.840569 7.365999 6.480935 5.068344 5.512043 3.776939 7.609084 1.788318 0.000000 9.289112 3.399910 4.877578 6.745746 5.811443 7.649053 8.536504 6.769367 6.198978 7.793096 7.952436 4.591165 6.625440 2.165813 1.105300 5.597967 8.398175 7.168197 9.357245 7.141512 5.710786 5.664236 7.471646 8.309271 8.624737 8.717189 6.666762 7.565890 5.795596 9.927369 2.551655 2.552470 0.000000 8.750484 2.680986 4.652534 6.081110 4.912759 7.145856 7.823594 5.727817 5.854466 6.911270 7.027321 4.005471 5.344046 2.179314 1.103593 4.471968 8.001801 6.858288 8.547789 6.879572 5.639436 5.237579 6.512882 7.262240 7.865387 7.720858 5.189327 6.290277 4.581039 9.288331 3.115475 2.552365 1.790828 0.000000 8.752540 2.680274 4.667853 5.666814 4.908463 6.815793 7.793097 6.100682 5.007565 6.501049 7.314728 4.012526 6.138025 2.178830 1.103539 4.487878 7.483358 6.557029 8.465050 5.895096 4.762698 4.261623 6.020307 7.101908 7.298405 8.186598 5.998491 7.191284 5.552971 9.438460 2.549634 3.115874 1.790676 1.789297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9258450 0.3727096 0.3409546</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= 186 186 187 187 187 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 8515 NPrTT= 42570 LenC2= 7975 LenP2D= 26370.</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= 190 RedAO= T EigKep= 1.50D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 186 186 186 MxSgAt= 35 MxSgA2= 35.</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">-693.610766986069</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.628972100144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018205114075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.882009650161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253037550017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.903366103411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.978643546750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.920963833915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.017597730504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.021390067481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100426233566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.022654120335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001264052854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.022816753116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162632781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.022851565048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034811932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.022856325996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004760948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023043960451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187634455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044420118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000459667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044309206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044551660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044577906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044578591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044578713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044578709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.023044578721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-694.023044579</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.915028759012e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.821465795250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.335217962338e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   939524096 MDV=   774765312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765312 LenY=   774728771</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=  18145 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">-4.81063588e-01 -7.57937632e-02 1.16122077e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414153 0.004868757 -0.036370606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054012 0.003446293 0.018262967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004016861 -0.008162322 -0.042647525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007855688 0.006086486 -0.002211386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007767914 0.000004335 0.006794696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003463101 -0.000408584 -0.004251898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010536036 0.005615073 0.014604259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005496107 -0.005027137 0.010761501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002255989 -0.002390634 -0.001052132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001346615 -0.003995531 0.001790074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645055 0.008349448 0.003571964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017647018 0.012766431 0.030210970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905689 0.000067186 -0.001308850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027748152 -0.003139271 -0.015453696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001189370 0.001653931 0.008707749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004790050 0.000668618 0.002934433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003991755 0.005507683 0.002440699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004457011 -0.007109172 -0.001988851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007465664 0.005370039 0.011453932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004733170 0.003924080 0.000027914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003134796 -0.001913449 -0.006094826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004833730 0.001650489 0.005041893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004828499 0.002355077 0.004504625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003059841 -0.006320642 0.001710802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003353422 0.004694096 -0.002776816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004686597 -0.007579945 -0.000004104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004968615 0.001119661 0.007198947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801889 -0.004032413 -0.000912183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008888311 -0.002324886 -0.000953821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010235848 -0.013229953 -0.000872426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002748806 0.001868124 -0.007443573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002597589 -0.004542079 -0.006349140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627175 -0.000835487 -0.004479042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680989 -0.005248424 0.003716223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601722 0.006244122 0.001437227</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042647525</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008996085</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037181538319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037763864006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000582325687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037752462908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011401097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037768613396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016150488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037846740835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078127439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037842879310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003861525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847682416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004803106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847651111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847741731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847742482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847742598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847742620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037847742653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-694.037847743</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.905648938082e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.785885404558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.318062652247e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   939524096 MDV=   774765312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765312 LenY=   774728771</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="190">-18.802844 -18.756362 -18.748571 -10.023145 -9.955428 -9.945269 -9.920867 -9.918331 -9.915765 -9.896940 -9.895142 -9.891889 -9.882438 -9.880106 -9.879627 -1.002522 -0.925264 -0.913854 -0.774742 -0.715740 -0.707532 -0.678689 -0.639474 -0.617380 -0.609979 -0.579582 -0.546212 -0.508015 -0.503718 -0.460310 -0.449878 -0.435155 -0.432124 -0.425374 -0.407434 -0.394371 -0.385230 -0.371301 -0.368682 -0.359915 -0.355318 -0.352710 -0.346601 -0.342645 -0.333725 -0.325469 -0.317404 -0.315055 -0.309090 -0.300714 -0.286892 -0.281979 -0.272308 -0.262840 -0.254483 -0.223122 -0.209869 -0.209006 -0.048022 -0.017385 0.053154 0.055369 0.078685 0.083601 0.097706 0.104464 0.108276 0.113407 0.120435 0.123486 0.129736 0.141570 0.144752 0.149226 0.157417 0.158519 0.160869 0.162779 0.166865 0.175861 0.184309 0.187468 0.189554 0.193662 0.200050 0.202703 0.209177 0.217134 0.228436 0.233644 0.238441 0.242709 0.254753 0.258703 0.269194 0.272499 0.281967 0.287331 0.299951 0.303386 0.310610 0.315832 0.324031 0.328849 0.347906 0.369362 0.370463 0.377185 0.384122 0.394810 0.414755 0.417863 0.431993 0.442587 0.459543 0.473150 0.475531 0.485382 0.496975 0.506489 0.511019 0.527236 0.541766 0.560275 0.566289 0.574299 0.602287 0.628933 0.639132 0.671612 0.700568 0.728182 0.754596 0.782335 0.806819 0.812336 0.822315 0.830843 0.863421 0.869482 0.902441 0.918458 0.921485 0.943310 0.951493 0.985294 1.000857 1.008378 1.026440 1.042977 1.052641 1.063071 1.066325 1.078243 1.085341 1.092666 1.098477 1.122488 1.129461 1.140835 1.158837 1.174082 1.183725 1.222222 1.230977 1.262475 1.292237 1.316137 1.336813 1.353698 1.467023 1.484917 1.721139 1.764745 1.768523 22.379467 22.492177 22.510080 22.548600 22.604718 22.616410 22.640822 22.658857 22.675048 22.685607 22.713460 22.753060 41.522681 41.530413 41.570203</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.115543 29.116548 29.118425 15.955876 15.959681 15.959982 15.960601 15.955300 15.956308 15.956599 15.954363 15.955802 15.956060 15.955867 15.955668 2.483154 2.814832 2.516467 1.407306 1.440566 1.541732 1.570345 1.469801 1.347171 1.444331 1.566093 1.560444 1.687089 1.384474 1.406863 1.393578 1.146528 1.336540 1.237706 1.110795 1.930325 1.259430 1.193845 1.142977 1.352907 1.229857 1.241267 1.251700 1.185072 1.184578 1.324759 1.284946 1.324604 1.172821 1.963365 1.878200 1.352917 1.509622 1.614047 2.245782 2.235631 1.514042 2.191314 2.203461 1.662803 1.773540 1.631891 1.388740 1.172915 1.189641 1.142673 1.156740 1.223753 1.315101 1.263845 1.140383 1.274632 1.435476 1.123314 1.222157 1.097602 1.157885 1.107214 1.227724 1.404252 1.325945 1.180070 1.273829 1.335301 1.555898 1.294051 1.341016 1.498395 1.377770 1.437292 1.493038 1.458506 1.819220 1.613218 1.412784 1.453970 1.496071 1.740721 1.632998 1.508807 1.547799 2.101153 1.360476 1.567054 1.719865 1.687432 1.836200 1.699418 1.771550 2.332202 1.845116 2.475323 2.251569 2.056850 2.217077 2.010660 2.212749 1.938663 2.118870 2.559421 2.421590 2.057350 2.098836 2.292183 2.030292 2.185000 2.380672 2.021059 2.265347 2.334819 2.260149 2.290218 2.532806 2.422297 2.731001 2.525571 2.845917 2.561921 2.990274 2.924387 3.230590 2.949193 3.065303 2.923129 2.911414 2.942454 2.918679 2.782921 2.769655 2.896734 2.834013 2.525322 2.643401 2.692782 2.680994 2.644583 2.625875 2.786690 2.702849 2.728694 2.822379 2.705837 2.743279 2.786214 2.843159 2.737493 2.823990 2.890292 2.776173 2.865283 3.342019 3.214978 4.935627 5.072455 5.199153 57.409369 57.405724 57.402102 57.406864 57.399719 57.383078 57.394058 57.398608 57.395747 57.390642 57.392261 57.396186 105.848601 105.847199 105.839928</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.905648938082D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2457.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T17:27:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.418264 -0.229375 -0.194857 0.320007 -0.332532 -0.514044 -0.130396 0.423936 -0.778436 -0.770340 -0.436510 0.182661 -0.838222 -0.235624 -0.683994 0.237876 0.210757 0.276581 0.204128 0.221801 0.235981 0.218293 0.211118 0.236358 0.220701 0.217278 0.224798 0.229848 0.237093 0.333406 0.223977 0.223795 0.216101 0.227706 0.228396</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="53">-9.94527 -9.92087 -9.91833 -9.91577 -9.89694 -9.89514 -9.89189 -9.88244 -9.88011 -9.87963 -1.00252 -0.92526 -0.91385 -0.77474 -0.71574 -0.70753 -0.67869 -0.63947 -0.61738 -0.60998 -0.57958 -0.54621 -0.50802 -0.50372 -0.46031 -0.44988 -0.43516 -0.43212 -0.42537 -0.40743 -0.39437 -0.38523 -0.37130 -0.36868 -0.35992 -0.35532 -0.35271 -0.34660 -0.34265 -0.33373 -0.32547 -0.31740 -0.31505 -0.30909 -0.30071 -0.28689 -0.28198 -0.27231 -0.26284 -0.25448 -0.22312 -0.20987 -0.20901</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.04802 -0.01738 0.05315 0.05537 0.07869 0.08360 0.09771 0.10446 0.10828 0.11341 0.12044 0.12349 0.12974 0.14157 0.14475 0.14923 0.15742 0.15852 0.16087 0.16278 0.16686 0.17586 0.18431 0.18747 0.18955 0.19366 0.20005 0.20270 0.20918 0.21713 0.22844 0.23364 0.23844 0.24271 0.25475 0.25870 0.26919 0.27250 0.28197 0.28733 0.29995 0.30339 0.31061 0.31583 0.32403 0.32885 0.34791 0.36936 0.37046 0.37719 0.38412 0.39481 0.41475 0.41786 0.43199 0.44259 0.45954 0.47315 0.47553 0.48538 0.49698 0.50649 0.51102 0.52724 0.54177 0.56027 0.56629 0.57430 0.60229 0.62893 0.63913 0.67161 0.70057 0.72818 0.75460 0.78233 0.80682 0.81234 0.82231 0.83084 0.86342 0.86948 0.90244 0.91846 0.92148 0.94331 0.95149 0.98529 1.00086 1.00838 1.02644 1.04298 1.05264 1.06307 1.06633 1.07824 1.08534 1.09267 1.09848 1.12249 1.12946 1.14083 1.15884 1.17408 1.18372 1.22222 1.23098 1.26248 1.29224 1.31614 1.33681 1.35370 1.46702 1.48492 1.72114 1.76475 1.76852 22.37947 22.49218 22.51008 22.54860 22.60472 22.61641 22.64082 22.65886 22.67505 22.68561 22.71346 22.75306 41.52268 41.53041 41.57020</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="190">-18.80284 -18.75636 -18.74857 -10.02315 -9.95543 -9.94527 -9.92087 -9.91833 -9.91577 -9.89694 -9.89514 -9.89189 -9.88244 -9.88011 -9.87963 -1.00252 -0.92526 -0.91385 -0.77474 -0.71574 -0.70753 -0.67869 -0.63947 -0.61738 -0.60998 -0.57958 -0.54621 -0.50802 -0.50372 -0.46031 -0.44988 -0.43516 -0.43212 -0.42537 -0.40743 -0.39437 -0.38523 -0.37130 -0.36868 -0.35992 -0.35532 -0.35271 -0.34660 -0.34265 -0.33373 -0.32547 -0.31740 -0.31505 -0.30909 -0.30071 -0.28689 -0.28198 -0.27231 -0.26284 -0.25448 -0.22312 -0.20987 -0.20901 -0.04802 -0.01738 0.05315 0.05537 0.07869 0.08360 0.09771 0.10446 0.10828 0.11341 0.12044 0.12349 0.12974 0.14157 0.14475 0.14923 0.15742 0.15852 0.16087 0.16278 0.16686 0.17586 0.18431 0.18747 0.18955 0.19366 0.20005 0.20270 0.20918 0.21713 0.22844 0.23364 0.23844 0.24271 0.25475 0.25870 0.26919 0.27250 0.28197 0.28733 0.29995 0.30339 0.31061 0.31583 0.32403 0.32885 0.34791 0.36936 0.37046 0.37719 0.38412 0.39481 0.41475 0.41786 0.43199 0.44259 0.45954 0.47315 0.47553 0.48538 0.49698 0.50649 0.51102 0.52724 0.54177 0.56027 0.56629 0.57430 0.60229 0.62893 0.63913 0.67161 0.70057 0.72818 0.75460 0.78233 0.80682 0.81234 0.82231 0.83084 0.86342 0.86948 0.90244 0.91846 0.92148 0.94331 0.95149 0.98529 1.00086 1.00838 1.02644 1.04298 1.05264 1.06307 1.06633 1.07824 1.08534 1.09267 1.09848 1.12249 1.12946 1.14083 1.15884 1.17408 1.18372 1.22222 1.23098 1.26248 1.29224 1.31614 1.33681 1.35370 1.46702 1.48492 1.72114 1.76475 1.76852 22.37947 22.49218 22.51008 22.54860 22.60472 22.61641 22.64082 22.65886 22.67505 22.68561 22.71346 22.75306 41.52268 41.53041 41.57020</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="190">0.00000 0.00000 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00283 -0.12572 0.01866 0.00258 0.01276 0.03025 -0.00676 -0.00182 0.00046 0.00926 0.01844 -0.00418 0.00650 0.00111 0.01500 0.00106 0.00776 0.00042 -0.00158 0.00382 -0.00190 -0.01603 0.00084 -0.00284 0.00254 0.00179 0.00137 0.01123 0.00408 0.01023 -0.00107 -0.01221 -0.00247 0.00351 0.03617 -0.00070 -0.01270 0.02459 -0.00075 0.00264 0.00440 0.00020 0.00542 -0.01595 0.03090 0.03617 -0.00090 -0.00853 -0.00941 0.00361 0.00216 -0.00793 0.00812 0.01179 0.00845 0.00990 -0.00359 0.00223 0.00782 -0.00537 0.00578 0.00490 -0.00646 0.00346 0.00223 -0.00142 -0.00018 0.00260 -0.01781 0.00351 0.00343 0.00227 0.00898 -0.00788 0.00983 -0.00553 -0.00358 -0.00371 0.00025 -0.00644 0.00009 -0.00245 -0.00468 0.00025 0.00159 0.00913 -0.00109 -0.00486 -0.00713 -0.00389 -0.00058 -0.00068 -0.01209 -0.00179 -0.00041 -0.00115 0.00124 -0.00089 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13240 0.85941 0.94795 0.92702 1.19783 1.14058 1.08525 0.40145 0.35426 0.39486 1.13245 0.85921 0.95407 0.90330 0.98025 1.24450 1.17938 0.15637 0.46613 0.39511 1.13253 0.85913 0.97699 0.84935 1.30344 1.01755 1.05663 0.44483 0.36821 0.21042 1.17441 0.81400 0.72439 0.50543 0.84911 0.84080 0.86156 -0.03112 -0.02540 -0.04039 1.17429 0.81388 0.71865 0.71401 0.87528 0.87609 0.89175 0.07861 0.03771 0.12115 1.17426 0.81411 0.72241 0.65818 0.88174 0.89345 0.89942 0.13741 0.17149 0.16475 1.17444 0.81405 0.74108 0.58185 0.88669 0.88604 0.77458 0.16393 0.02443 0.06478 1.17445 0.81397 0.75301 0.39199 0.89539 0.86071 0.79452 -0.07290 -0.14847 0.12265 1.17425 0.81423 0.72265 0.73221 0.90379 0.88533 0.91960 0.20212 0.17924 0.23383 1.17426 0.81424 0.72331 0.71881 0.90783 0.91892 0.87864 0.22201 0.23474 0.17289 1.17441 0.81401 0.74621 0.55299 0.90569 0.88903 0.80436 0.11239 0.16618 0.25292 1.17468 0.81373 0.80415 0.29805 0.83050 0.71830 0.87138 0.05848 0.18371 0.06374 1.17420 0.81429 0.72275 0.74403 0.92388 0.89354 0.91243 0.24956 0.17956 0.21748 1.17444 0.81422 0.75010 0.60124 0.75200 0.97456 0.84888 0.02547 0.19140 0.09386 1.17422 0.81436 0.72611 0.68201 0.87945 0.93304 0.90787 0.14480 0.22773 0.18429 0.50983 0.25721 0.51370 0.26879 0.50682 0.22087 0.51646 0.27697 0.51073 0.27145 0.51166 0.25348 0.51052 0.27170 0.51128 0.27795 0.51242 0.25500 0.51056 0.27034 0.51539 0.27454 0.50781 0.26800 0.51070 0.26167 0.50795 0.25344 0.49106 0.17849 0.51302 0.25991 0.51284 0.25873 0.50727 0.28057 0.50878 0.26241 0.50878 0.26187</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.440997 -0.270760 -0.219072 0.327221 -0.301419 -0.517227 -0.111866 0.414657 -0.767245 -0.765633 -0.418191 0.183287 -0.831729 -0.226173 -0.673874 0.232956 0.217511 0.272303 0.206570 0.217819 0.234857 0.217771 0.210770 0.232582 0.219104 0.210074 0.224195 0.227631 0.238604 0.330453 0.227066 0.228436 0.212156 0.228816 0.229346</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.40739842e-01 -9.11579575e-02 1.19819891e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3744 -0.2317 3.0455</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3493</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.3490 -85.7946 -100.1239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7741 6.5370 -2.2514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7402 2.2946 -12.0347 -3.7741 6.5370 -2.2514</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.5985 -17.3808 3.7181 16.4679 -26.6076 -5.9875 -13.3224 0.6827 -4.5175 4.3814</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2757.2503 -1047.5025 -686.5685 -76.0355 71.6042 3.5532 16.2710 1.8944 9.1953 -627.5583 -667.1692 -287.1474 30.1753 -17.9982 0.6224</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">-694.0378477</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.278E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.785E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2415666,1.7059599,-8.9475265,-2.8059343,4.8600943,-1.6738917</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5407398 -0.091158 1.1981989</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="3.4577789"
                        y3="-0.66955051"
                        z3="-1.58522626">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000039881 0.000014821 -0.000119481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000309030 -0.000110429 -0.000160663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000054463 -0.000098109 -0.000302223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000044220 0.000164599 -0.000057664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015193 -0.000179659 0.000044855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000064781 0.000136086 -0.000031581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001853 -0.000005080 0.000096854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000044508 -0.000029857 0.000050197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047608 -0.000012653 0.000037678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009239 -0.000034799 0.000092212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000085156 0.000102607 -0.000032916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000207550 0.000215549 0.000255323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000081115 0.000018298 -0.000000323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000258550 0.000119893 0.000307317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000036646 0.000027208 0.000086063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000049532 -0.000011515 -0.000016522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000026226 -0.000053424 0.000044391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017742 -0.000101154 0.000024644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016447 -0.000120222 -0.000005961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019083 -0.000016707 -0.000004803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007877 -0.000002846 0.000003417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020352 -0.000002191 -0.000018554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010498 0.000010293 -0.000018556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038769 0.000016560 -0.000026875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017955 0.000006438 -0.000003060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000039327 0.000007229 0.000037295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000035086 0.000008715 -0.000029216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000019701 0.000019740 0.000004889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019037 0.000009697 -0.000025507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000072512 -0.000040559 0.000026109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005384 -0.000041167 -0.000061353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000022745 -0.000006499 -0.000053946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000023066 -0.000002188 -0.000017991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000019622 0.000004869 -0.000064064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009378 -0.000013544 -0.000059983</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.42304578"
                        y3="0.04735367"
                        z3="0.1892969"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.00744965"
                        y3="-0.44083732"
                        z3="-1.59349719"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83438757"
                        y3="1.28246631"
                        z3="0.36678712"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.05974789"
                        y3="0.01816044"
                        z3="0.66947362"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.85924807"
                        y3="0.92211934"
                        z3="-0.74381303"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7860433"
                        y3="-0.22936477"
                        z3="-0.3368722"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75262729"
                        y3="-1.27773522"
                        z3="0.78470887"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03691192"
                        y3="2.47447826"
                        z3="-0.1056728"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.55139264"
                        y3="1.69054992"
                        z3="1.68383824"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.02793496"
                        y3="-1.36419944"
                        z3="0.32214542"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16049863"
                        y3="-0.16044065"
                        z3="-0.38325848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.04606666"
                        y3="-2.44655212"
                        z3="1.44288472"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.59096725"
                        y3="-0.07451902"
                        z3="-0.74046848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.84466576"
                        y3="0.16820367"
                        z3="0.09325462"/>
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                        id="a16"
                        x3="-0.58546469"
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                        z3="1.62923432"/>
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                        x3="2.46553575"
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                        z3="-0.99978816"/>
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                        z3="-1.65588779"/>
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                        z3="0.36685369"/>
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                        z3="-0.20173465"/>
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                        z3="-1.09203695"/>
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                        id="a35"
                        x3="-4.82854131"
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
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                  <bond atomRefs2="a6 a18" order="S"/>
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                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103538</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.45778"
                        y3="-0.66955"
                        z3="-1.58523"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.42305"
                        y3="0.04735"
                        z3="0.1893"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.00745"
                        y3="-0.44084"
                        z3="-1.5935"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83439"
                        y3="1.28247"
                        z3="0.36679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.05975"
                        y3="0.01816"
                        z3="0.66947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.85925"
                        y3="0.92212"
                        z3="-0.74381"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.78604"
                        y3="-0.22937"
                        z3="-0.33687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75263"
                        y3="-1.27774"
                        z3="0.78471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03691"
                        y3="2.47448"
                        z3="-0.10567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.55139"
                        y3="1.69055"
                        z3="1.68384"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.02793"
                        y3="-1.3642"
                        z3="0.32215"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1605"
                        y3="-0.16044"
                        z3="-0.38326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.04607"
                        y3="-2.44655"
                        z3="1.44289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.59097"
                        y3="-0.07452"
                        z3="-0.74047"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.84467"
                        y3="0.1682"
                        z3="0.09326"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.58547"
                        y3="0.19185"
                        z3="1.62923"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.46554"
                        y3="1.81143"
                        z3="-0.99979"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.32132"
                        y3="0.60564"
                        z3="-1.65589"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.57048"
                        y3="0.13438"
                        z3="0.36685"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.58555"
                        y3="3.38327"
                        z3="-0.20174"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.4948"
                        y3="2.27746"
                        z3="-1.09204"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.84611"
                        y3="2.68971"
                        z3="0.61733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.82122"
                        y3="2.07531"
                        z3="2.42065"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.08277"
                        y3="0.83999"
                        z3="2.14627"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.28821"
                        y3="2.49151"
                        z3="1.4864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.57915"
                        y3="-2.30957"
                        z3="0.44828"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.26027"
                        y3="-2.19923"
                        z3="2.47851"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.68914"
                        y3="-3.34276"
                        z3="1.47744"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.87904"
                        y3="-2.71363"
                        z3="0.89506"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.02909"
                        y3="-1.45425"
                        z3="-1.38168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.46746"
                        y3="0.66841"
                        z3="-1.54925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.56856"
                        y3="-1.08154"
                        z3="-1.19492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74188"
                        y3="0.09006"
                        z3="-0.54752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.93081"
                        y3="-0.57611"
                        z3="0.9035"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.82854"
                        y3="1.17423"
                        z3="0.54652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/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-26526.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=000103538-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">000103538</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000515 0.000135 0.113092 0.029278</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.287349e-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">1083.2200381738</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="3.457779"
                                 y3="-0.669551"
                                 z3="-1.585226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.423046"
                                 y3="0.047354"
                                 z3="0.189297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.00745"
                                 y3="-0.440837"
                                 z3="-1.593497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.834388"
                                 y3="1.282466"
                                 z3="0.366787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.059748"
                                 y3="0.01816"
                                 z3="0.669474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.859248"
                                 y3="0.922119"
                                 z3="-0.743813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.786043"
                                 y3="-0.229365"
                                 z3="-0.336872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.752627"
                                 y3="-1.277735"
                                 z3="0.784709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.036912"
                                 y3="2.474478"
                                 z3="-0.105673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.551393"
                                 y3="1.69055"
                                 z3="1.683838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.027935"
                                 y3="-1.364199"
                                 z3="0.322145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.160499"
                                 y3="-0.160441"
                                 z3="-0.383258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.046067"
                                 y3="-2.446552"
                                 z3="1.442885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.590967"
                                 y3="-0.074519"
                                 z3="-0.740468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.844666"
                                 y3="0.168204"
                                 z3="0.093255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.585465"
                                 y3="0.191848"
                                 z3="1.629234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.465536"
                                 y3="1.811432"
                                 z3="-0.999788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.321316"
                                 y3="0.605639"
                                 z3="-1.655888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.570476"
                                 y3="0.134378"
                                 z3="0.366854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.585554"
                                 y3="3.38327"
                                 z3="-0.201735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4948"
                                 y3="2.277463"
                                 z3="-1.092037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.846111"
                                 y3="2.689707"
                                 z3="0.617328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.821218"
                                 y3="2.075311"
                                 z3="2.420649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.082768"
                                 y3="0.839994"
                                 z3="2.146265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.288208"
                                 y3="2.491508"
                                 z3="1.486399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.579149"
                                 y3="-2.309568"
                                 z3="0.448275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.260273"
                                 y3="-2.199228"
                                 z3="2.47851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.689136"
                                 y3="-3.342757"
                                 z3="1.477438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.879041"
                                 y3="-2.713629"
                                 z3="0.895061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.029093"
                                 y3="-1.45425"
                                 z3="-1.381679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.467457"
                                 y3="0.668405"
                                 z3="-1.549246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.568563"
                                 y3="-1.081542"
                                 z3="-1.194923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.741881"
                                 y3="0.090063"
                                 z3="-0.547517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.930813"
                                 y3="-0.576108"
                                 z3="0.9035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.828541"
                                 y3="1.174231"
                                 z3="0.546517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.184415 0.000000 4.471090 2.328218 0.000000 3.808268 3.488249 3.194504 0.000000 4.234338 2.411763 2.495968 1.577837 0.000000 2.407632 4.469223 3.285966 1.553583 2.548935 0.000000 1.484379 5.242903 4.001802 2.567046 3.028618 1.533123 0.000000 3.647510 3.492173 3.074757 2.595375 1.533811 2.898335 2.547902 0.000000 4.928170 3.416368 3.413887 1.550250 2.575825 2.532284 3.915775 3.936401 0.000000 4.459951 4.553011 4.672410 1.554108 2.534087 2.564907 3.048558 3.202683 2.517857 0.000000 2.482953 4.671334 3.706190 2.903684 2.527840 2.528235 1.515546 1.359357 4.379733 3.378282 0.000000 4.799209 1.401793 1.251689 2.573737 1.533557 3.228128 3.947416 2.504505 2.877898 3.879873 3.480336 0.000000 4.895607 3.726603 3.788457 3.960431 2.585376 4.406497 3.948534 1.516099 5.159598 4.409045 2.520981 3.164949 0.000000 7.124079 1.497784 2.745252 4.759327 3.803424 5.540590 6.391645 4.758225 4.419463 5.952864 5.862123 2.458080 4.860204 0.000000 8.511740 2.426535 4.235598 5.793794 4.821823 6.797907 7.653156 5.822245 5.336007 6.764397 7.045090 3.729364 5.707689 1.525047 0.000000 5.236658 2.339017 3.311247 2.190708 1.108010 3.484432 3.925565 2.159488 2.919112 2.610604 3.310532 2.122474 2.719322 3.836598 4.527757 0.000000 2.735427 5.331428 4.181727 2.192710 3.518426 1.106339 2.169570 3.957454 2.738853 2.837625 3.467511 4.173311 5.472742 6.348644 7.571921 4.340900 0.000000 2.489092 4.211489 2.553851 2.187786 2.767630 1.105175 2.140668 3.134808 2.782177 3.519053 2.879616 2.892382 4.532607 5.042929 6.424187 3.820872 1.787077 0.000000 2.114147 5.996783 5.013108 2.967201 3.644669 2.186874 1.114843 3.179456 4.325806 2.869288 2.151085 4.799136 4.498944 7.249556 8.419656 4.343818 2.429221 3.061420 0.000000 5.156460 4.509203 4.370178 2.190551 3.535447 2.823723 4.232203 4.767175 1.105710 2.711740 4.989326 3.954686 6.081336 5.448841 6.317512 3.861205 2.577188 3.220426 4.448410 0.000000 4.954897 3.214551 2.811303 2.210187 2.897696 2.738569 4.197427 4.209238 1.105165 3.498122 4.650355 2.624671 5.388384 3.904058 4.977472 3.429771 2.998213 2.532035 4.821581 1.783988 0.000000 5.887217 3.106761 3.835894 2.206167 2.785363 3.506571 4.756472 4.280721 1.106281 2.807808 4.978095 3.036998 5.278132 4.125384 4.756161 2.707617 3.788593 3.769428 5.108687 1.789290 1.793124 0.000000 5.525645 4.429085 5.078228 2.201619 2.841581 3.524369 4.095850 3.731477 2.697781 1.106385 4.205962 4.097278 4.690856 5.837963 6.415299 2.480429 3.804314 4.362131 3.942552 2.939931 3.756558 2.531686 0.000000 4.253634 4.975978 5.017549 2.218282 2.728864 2.899872 2.793581 2.847435 3.497972 1.104375 2.861623 4.232982 3.929921 6.431239 7.256411 2.794080 3.314793 3.884726 2.424350 3.771340 4.381412 3.786478 1.786842 0.000000 4.560161 5.463724 5.380127 2.197477 3.506810 2.760586 3.312900 4.130081 2.818008 1.106080 4.036051 4.735191 5.423424 6.790297 7.629973 3.683318 2.583617 3.790165 2.907517 2.558137 3.799905 3.258608 1.788324 1.790287 0.000000 2.756224 5.535712 4.530417 3.994188 3.525766 3.518967 2.233048 2.124629 5.480669 4.310898 1.101575 4.392626 2.724797 6.669249 7.834438 4.203157 4.369489 3.808947 2.638604 6.066740 5.732589 6.062486 5.119350 3.612382 4.920638 0.000000 5.716448 3.868490 4.497939 4.216616 2.868733 4.961708 4.592034 2.178090 5.345224 4.363944 3.253165 3.627227 1.107941 5.096050 5.684262 2.558176 5.967745 5.240415 4.957766 6.250074 5.731018 5.263923 4.409609 3.851895 5.429737 3.492327 0.000000 4.918468 4.778895 4.553041 4.758921 3.536862 4.948968 4.169167 2.179041 6.072364 5.110799 2.653635 4.124376 1.103592 5.824068 6.698192 3.760463 5.988147 5.080080 4.650375 6.933238 6.292120 6.283900 5.501141 4.459254 6.049443 2.387217 1.791977 0.000000 5.397971 3.241154 3.372683 4.379919 2.860909 4.837644 4.595875 2.176306 5.350430 5.091755 3.255719 2.869161 1.107820 4.122426 4.967297 3.011145 5.937409 4.729318 5.309270 6.365546 5.385833 5.410569 5.305869 4.792292 6.121650 3.510265 1.776174 1.787217 0.000000 0.991758 6.808295 5.141852 4.555534 4.805605 3.280584 2.033996 3.931873 5.796162 5.042436 2.629783 5.440832 4.982702 7.770465 9.140645 5.750598 3.640773 3.413267 2.406540 6.054075 5.871557 6.703434 6.099669 4.636607 5.179340 2.486491 5.818480 4.785010 5.555120 0.000000 7.053390 2.121092 2.698891 4.749118 4.118011 5.393225 6.432892 5.200377 4.136960 6.056936 6.150847 2.714511 5.567823 1.105130 2.201071 4.316911 6.067027 4.790371 7.313626 5.060946 3.410982 3.956155 6.011005 6.670176 6.757701 7.029926 5.893400 6.521311 4.910467 7.793074 0.000000 7.049224 2.121952 2.669956 5.235785 4.122754 5.803386 6.468653 4.757112 5.128772 6.495053 5.805358 2.702961 4.678337 1.105046 2.202205 4.300728 6.694604 5.193263 7.408339 6.178807 4.554286 4.991825 6.504480 6.840569 7.365999 6.480934 5.068344 5.512042 3.776939 7.609084 1.788318 0.000000 9.289112 3.399910 4.877578 6.745746 5.811443 7.649053 8.536504 6.769367 6.198978 7.793096 7.952436 4.591165 6.625440 2.165814 1.105301 5.597967 8.398176 7.168198 9.357245 7.141513 5.710786 5.664237 7.471646 8.309271 8.624737 8.717188 6.666762 7.565889 5.795596 9.927369 2.551655 2.552470 0.000000 8.750484 2.680986 4.652534 6.081110 4.912759 7.145856 7.823594 5.727817 5.854466 6.911271 7.027321 4.005470 5.344046 2.179314 1.103594 4.471968 8.001802 6.858288 8.547789 6.879573 5.639437 5.237579 6.512881 7.262240 7.865386 7.720858 5.189327 6.290276 4.581040 9.288331 3.115475 2.552365 1.790828 0.000000 8.752540 2.680273 4.667852 5.666814 4.908463 6.815793 7.793096 6.100681 5.007565 6.501049 7.314727 4.012526 6.138025 2.178829 1.103538 4.487878 7.483358 6.557029 8.465049 5.895096 4.762698 4.261623 6.020307 7.101908 7.298405 8.186597 5.998491 7.191283 5.552971 9.438460 2.549634 3.115874 1.790676 1.789297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20O3</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="3.512946"
                                 y3="-0.489952"
                                 z3="-1.622786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.389071"
                                 y3="-0.049936"
                                 z3="0.171529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.956907"
                                 y3="-0.385319"
                                 z3="-1.633194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.832202"
                                 y3="1.261564"
                                 z3="0.438452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.026821"
                                 y3="-0.043653"
                                 z3="0.65767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.868899"
                                 y3="1.000517"
                                 z3="-0.688816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.826734"
                                 y3="-0.148123"
                                 z3="-0.351706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.821246"
                                 y3="-1.321162"
                                 z3="0.694144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.071166"
                                 y3="2.456306"
                                 z3="0.038709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.534949"
                                 y3="1.605623"
                                 z3="1.781219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.099372"
                                 y3="-1.342846"
                                 z3="0.231784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.120094"
                                 y3="-0.186088"
                                 z3="-0.408285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.146363"
                                 y3="-2.548302"
                                 z3="1.274847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.551314"
                                 y3="-0.145392"
                                 z3="-0.768384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.812932"
                                 y3="0.009397"
                                 z3="0.074309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.559057"
                                 y3="0.054549"
                                 z3="1.624503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.45058"
                                 y3="1.920691"
                                 z3="-0.886077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.341804"
                                 y3="0.727305"
                                 z3="-1.620985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.599317"
                                 y3="0.192215"
                                 z3="0.376415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.525831"
                                 y3="3.386287"
                                 z3="0.002329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.521444"
                                 y3="2.30918"
                                 z3="-0.959787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.887474"
                                 y3="2.602991"
                                 z3="0.770817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.792867"
                                 y3="1.922764"
                                 z3="2.53807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.088997"
                                 y3="0.742716"
                                 z3="2.191175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.249463"
                                 y3="2.437591"
                                 z3="1.637302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.676557"
                                 y3="-2.278603"
                                 z3="0.30022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.168789"
                                 y3="-2.375323"
                                 z3="2.32284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.814172"
                                 y3="-3.42669"
                                 z3="1.255322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.769846"
                                 y3="-2.805934"
                                 z3="0.707879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.105581"
                                 y3="-1.269739"
                                 z3="-1.466903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.44705"
                                 y3="0.650155"
                                 z3="-1.528348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.499876"
                                 y3="-1.12077"
                                 z3="-1.285217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.706361"
                                 y3="-0.053116"
                                 z3="-0.57343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.879811"
                                 y3="-0.786589"
                                 z3="0.835789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.825826"
                                 y3="0.984927"
                                 z3="0.590032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9258451 0.3727096 0.3409546</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= 8515 NPrTT= 42570 LenC2= 7975 LenP2D= 26370.</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= 190 RedAO= T EigKep= 1.50D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 186 186 186 186 MxSgAt= 35 MxSgA2= 35.</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">-693.642173663126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.628435338470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013738324655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.875430651049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246995312578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.015112543233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.860318107816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.960781706189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.945669162957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.034747370358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073965664169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037280132425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002532762066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037630990499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350858074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037665217394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034226895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037671058519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005841125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037855649798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184591279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856283759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000633961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856146383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000137376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856432156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856473986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856475680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856475846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856475872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.037856475908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-694.037856476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.905648392007e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.785885451012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.318062717161e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129520 IEndB=      129520 NGot=   939524096 MDV=   774764992</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774764992 LenY=   774728451</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=  18145 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523552 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=168123614.</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= 18145 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 2.03D+02 6.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 6.02D+01 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.27D-01 2.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 4.10D-05 5.66D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.52D-09 4.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.52D-13 4.22D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 1.56D-16 1.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 472 with 108 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 137.91 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">169.434 -1.690 126.984 -6.939 -0.971 117.310</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.727 -3.206 192.247 -29.557 2.593 220.021</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">PT2271.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T17:37:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.80284 -18.75636 -18.74857 -10.02314 -9.95543 -9.94526 -9.92087 -9.91833 -9.91577 -9.89694 -9.89514 -9.89189 -9.88244 -9.88011 -9.87962 -1.00252 -0.92526 -0.91385 -0.77474 -0.71574 -0.70753 -0.67869 -0.63947 -0.61738 -0.60998 -0.57958 -0.54621 -0.50801 -0.50372 -0.46031 -0.44988 -0.43515 -0.43212 -0.42537 -0.40743 -0.39437 -0.38523 -0.37130 -0.36868 -0.35992 -0.35532 -0.35271 -0.34660 -0.34265 -0.33373 -0.32547 -0.31740 -0.31505 -0.30909 -0.30071 -0.28689 -0.28198 -0.27231 -0.26284 -0.25448 -0.22312 -0.20987 -0.20900</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.04802 -0.01738 0.05315 0.05537 0.07868 0.08360 0.09771 0.10446 0.10827 0.11341 0.12043 0.12349 0.12973 0.14157 0.14475 0.14923 0.15742 0.15852 0.16087 0.16278 0.16687 0.17586 0.18432 0.18747 0.18955 0.19366 0.20005 0.20270 0.20917 0.21713 0.22844 0.23364 0.23844 0.24270 0.25475 0.25870 0.26919 0.27250 0.28197 0.28733 0.29996 0.30338 0.31061 0.31583 0.32403 0.32885 0.34791 0.36935 0.37046 0.37717 0.38412 0.39480 0.41474 0.41787 0.43198 0.44259 0.45955 0.47315 0.47552 0.48536 0.49697 0.50649 0.51103 0.52722 0.54176 0.56027 0.56627 0.57429 0.60228 0.62891 0.63912 0.67162 0.70056 0.72817 0.75459 0.78234 0.80681 0.81234 0.82231 0.83085 0.86342 0.86948 0.90244 0.91846 0.92148 0.94331 0.95149 0.98529 1.00087 1.00838 1.02644 1.04298 1.05264 1.06307 1.06632 1.07824 1.08534 1.09266 1.09848 1.12249 1.12947 1.14083 1.15884 1.17408 1.18372 1.22224 1.23097 1.26247 1.29224 1.31614 1.33682 1.35369 1.46702 1.48492 1.72114 1.76475 1.76852 22.37947 22.49218 22.51008 22.54860 22.60472 22.61641 22.64082 22.65885 22.67504 22.68561 22.71346 22.75306 41.52268 41.53041 41.57020</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.440985 -0.270775 -0.219085 0.327147 -0.301531 -0.516986 -0.111862 0.414616 -0.767345 -0.765724 -0.418150 0.183374 -0.831722 -0.226177 -0.673851 0.232970 0.217447 0.272248 0.206553 0.217829 0.234895 0.217809 0.210802 0.232613 0.219129 0.210089 0.224199 0.227636 0.238597 0.330444 0.227067 0.228434 0.212151 0.228805 0.229340</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.110541 -0.270775 -0.219085 0.327147 -0.068561 -0.027292 0.094691 0.414616 -0.096812 -0.103181 -0.208061 0.183374 -0.141290 0.229324 -0.003556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.40240234e-01 -1.81314134e-01 1.18812763e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69433739e+02 -1.68986754e+00 1.26984404e+02 -6.93914878e+00 -9.71218766e-01 1.17309888e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.4209 -0.0009 -0.0005 -0.0004 3.9080 7.7857 14.7071 42.5960 48.4998</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">-5.6449 42.5277 48.4172 102.0691 125.7619 129.8215 151.4402 174.0248 186.3881 190.5323 234.3924 236.4899 248.6817 256.7191 277.6039 286.8136 294.9918 314.0268 333.3020 370.8568 406.5390 436.0413 445.3588 481.8665 503.1190 520.1185 609.0324 685.2799 738.4386 794.5918 797.8507 823.6715 831.1447 872.1644 900.0877 916.3637 937.1807 942.3049 955.0156 977.9277 995.6093 1011.7552 1023.3211 1039.1139 1049.4381 1091.6992 1100.3872 1113.5328 1126.2992 1134.8977 1150.8291 1184.1149 1211.2174 1226.4632 1247.6637 1262.8408 1290.5891 1294.0258 1313.3693 1333.1345 1337.6732 1354.0077 1377.6303 1390.3480 1398.4848 1399.3211 1401.1514 1461.1468 1461.9757 1463.0783 1468.5535 1470.3533 1473.0618 1473.6793 1483.4778 1486.4185 1496.1455 1634.7330 1692.8835 2907.8145 2963.6692 2971.2806 2974.8387 2994.7933 2998.9356 3002.3750 3009.6807 3035.2266 3063.3615 3066.7356 3067.2659 3071.1221 3074.4022 3076.8287 3078.0095 3083.5492 3091.7032 3105.3704 3546.9626</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.0934 3.7671 3.4661 3.1191 3.1423 2.4831 1.8290 3.1458 2.2453 1.8420 1.1412 1.0570 1.5415 1.5800 2.4401 1.8671 2.5134 3.8672 2.6397 3.5796 2.9521 3.6176 3.1001 3.2776 3.3625 3.7059 2.5059 6.8676 5.9569 1.9463 1.4878 3.1538 1.7175 2.5378 2.5650 2.9924 1.7472 1.9468 3.3145 2.3527 1.5894 1.4907 2.1898 1.9456 1.5675 3.0458 1.8035 2.2410 1.4018 1.4724 1.7252 2.6700 2.6388 1.6064 1.1361 1.6611 1.2197 1.4325 1.4583 1.6356 1.9242 1.3962 1.2028 1.6113 1.2128 1.2621 1.2575 1.0633 1.0507 1.0408 1.0610 1.0685 1.0602 1.0566 1.0536 1.0679 1.0569 8.9313 7.3166 1.0822 1.0375 1.0351 1.0358 1.0357 1.0791 1.0642 1.0582 1.0966 1.1000 1.1012 1.1061 1.0998 1.0997 1.0921 1.0985 1.0970 1.0986 1.1026 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0040 0.0048 0.0191 0.0293 0.0247 0.0247 0.0561 0.0460 0.0394 0.0369 0.0348 0.0562 0.0614 0.1108 0.0905 0.1289 0.2247 0.1728 0.2901 0.2875 0.4053 0.3623 0.4484 0.5015 0.5907 0.5476 1.9002 1.9138 0.7240 0.5580 1.2606 0.6990 1.1374 1.2244 1.4805 0.9042 1.0185 1.7811 1.3257 0.9283 0.8991 1.3511 1.2378 1.0171 2.1387 1.2867 1.6372 1.0477 1.1173 1.3462 2.2057 2.2809 1.4237 1.0420 1.5607 1.1969 1.4132 1.4821 1.7126 2.0287 1.5082 1.3450 1.8352 1.3975 1.4560 1.4546 1.3375 1.3232 1.3127 1.3482 1.3610 1.3554 1.3519 1.3661 1.3901 1.3939 14.0624 12.3541 5.3911 5.3690 5.3844 5.4005 5.4731 5.7180 5.6519 5.6474 5.9523 6.0818 6.1019 6.1311 6.1116 6.1239 6.0912 6.1316 6.1456 6.1871 6.2647 7.9029</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.3596 0.6519 0.8622 0.5149 0.0930 2.8857 0.6179 2.4957 1.2358 2.6911 113.9428 16.1466 19.0141 1.5789 2.8725 3.0756 16.7059 7.2406 6.9089 2.9490 3.0660 3.6419 2.5076 0.8237 1.1507 6.0087 1.3491 3.8701 8.4049 5.8750 3.1224 8.2380 9.1437 4.9515 1.4545 5.5696 17.1552 20.2228 59.3292 35.9624 2.5237 4.4931 49.8653 94.7011 8.6639 247.9426 66.0849 13.9457 4.7928 6.1116 8.4504 16.9337 14.4933 21.0958 0.1903 20.5003 13.5404 39.4966 37.6520 32.4034 20.8427 2.0453 20.5036 1.7625 14.6589 24.1307 15.9227 7.3364 11.1477 11.4285 10.4144 11.1906 7.7883 4.9560 4.9560 11.9392 21.5481 117.5022 11.0086 60.0005 32.0853 29.7107 27.7171 22.5849 25.3846 18.5297 18.8899 21.2825 7.8699 2.4308 7.8172 55.7281 24.6531 27.6152 34.7485 44.8486 30.2314 43.4167 4.1849</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-693.740129</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-693.723622</scalar>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-693.783021</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.109</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">127.002</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.280</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.949</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.654</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.392</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.223</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.765</scalar>
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               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000103538</scalar>
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               <property dictRef="cc:multipole">
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                        x3="2.786043"
                        y3="-0.229365"
                        z3="-0.336872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.752627"
                        y3="-1.277735"
                        z3="0.784709"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.036912"
                        y3="2.474478"
                        z3="-0.105673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.551393"
                        y3="1.69055"
                        z3="1.683838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.027935"
                        y3="-1.364199"
                        z3="0.322145"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.160499"
                        y3="-0.160441"
                        z3="-0.383258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.046067"
                        y3="-2.446552"
                        z3="1.442885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.590967"
                        y3="-0.074519"
                        z3="-0.740468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.844666"
                        y3="0.168204"
                        z3="0.093255"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.585465"
                        y3="0.191848"
                        z3="1.629234"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.465536"
                        y3="1.811432"
                        z3="-0.999788"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.321316"
                        y3="0.605639"
                        z3="-1.655888"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.570476"
                        y3="0.134378"
                        z3="0.366854"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.585554"
                        y3="3.38327"
                        z3="-0.201735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.4948"
                        y3="2.277463"
                        z3="-1.092037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.846111"
                        y3="2.689707"
                        z3="0.617328"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.821218"
                        y3="2.075311"
                        z3="2.420649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.082768"
                        y3="0.839994"
                        z3="2.146265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.288208"
                        y3="2.491508"
                        z3="1.486399"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.579149"
                        y3="-2.309568"
                        z3="0.448275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.260273"
                        y3="-2.199228"
                        z3="2.47851"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.689136"
                        y3="-3.342757"
                        z3="1.477438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.879041"
                        y3="-2.713629"
                        z3="0.895061"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.029093"
                        y3="-1.45425"
                        z3="-1.381679"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.467457"
                        y3="0.668405"
                        z3="-1.549246"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.568563"
                        y3="-1.081542"
                        z3="-1.194923"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.741881"
                        y3="0.090063"
                        z3="-0.547517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.930813"
                        y3="-0.576108"
                        z3="0.9035"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.828541"
                        y3="1.174231"
                        z3="0.546517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,9,10,14,11,6,8,7,5,12,4,1,3,2/E:(3,4)/CRV:6.3,8.3,11.3,14.1/rA:35OOO1CCCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s4;s7s8;s2s3s5;s8;s2;s14;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;s1;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
