<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.0421"
                        y3="-1.3435"
                        z3="-0.0253"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4926"
                        y3="1.9490"
                        z3="-0.1392"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7056"
                        y3="0.8967"
                        z3="-0.3191"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1647"
                        y3="-0.5458"
                        z3="-0.0457"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1975"
                        y3="-0.4803"
                        z3="0.0399"/>
                  <atom elementType="C" id="a6" x3="0.6578" y3="0.9196" z3="0.3545"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6412"
                        y3="2.0032"
                        z3="0.1501"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0601"
                        y3="-1.0761"
                        z3="-1.1651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8539"
                        y3="-0.7522"
                        z3="1.3078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9205"
                        y3="-0.5807"
                        z3="-1.3083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1151"
                        y3="-0.9900"
                        z3="1.1503"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5591"
                        y3="1.0436"
                        z3="-1.3983"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5382"
                        y3="1.0666"
                        z3="1.4350"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7613"
                        y3="2.0055"
                        z3="1.2382"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.2453"
                        y3="2.9835"
                        z3="-0.1360"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6309"
                        y3="1.8956"
                        z3="-0.3048"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5455"
                        y3="-1.0312"
                        z3="-2.1317"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3076"
                        y3="-2.1310"
                        z3="-1.0004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9924"
                        y3="-0.5077"
                        z3="-1.2403"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8161"
                        y3="-0.2331"
                        z3="1.3604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0332"
                        y3="-1.8185"
                        z3="1.4894"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.2247"
                        y3="-0.4072"
                        z3="2.1352"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8386"
                        y3="0.0150"
                        z3="-1.3253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1848"
                        y3="-1.6221"
                        z3="-1.5262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2781"
                        y3="-0.2533"
                        z3="-2.1327"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4344"
                        y3="-2.0194"
                        z3="0.9513"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0060"
                        y3="-0.3631"
                        z3="1.2571"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5888"
                        y3="-1.0144"
                        z3="2.1113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.3523"
                        y3="1.8681"
                        z3="0.3075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1379.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=000034732.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000034732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 6 29 4 6 7 12 8 9 6 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4468 1.4437 1.4143 0.9722 1.5383 1.5209 1.5231 1.099 1.5284 1.5328 1.533 1.5331 1.528 1.097 1.0947 1.0953 1.0945 1.096 1.096 1.0945 1.0946 1.0964 1.0952 1.0946 1.0963 1.0952 1.096 1.0946 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">4 6 4 4 4 6 6 7 1 1 1 3 3 8 1 1 1 6 6 10 2 2 2 3 3 5 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 29 6 7 12 7 12 12 3 8 9 8 9 9 6 10 11 10 11 11 3 5 13 5 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.7874 107.5172 101.7093 116.3058 109.8567 113.7838 108.2653 106.696 105.6997 107.9204 106.7596 111.7176 114.6703 109.669 105.8736 107.37 108.2988 113.9728 111.5249 109.5121 112.6737 112.6575 108.098 102.1788 109.9086 111.278 112.0313 110.3479 110.854 107.3025 108.3068 107.8346 110.895 110.8664 111.6637 106.141 108.5471 108.5313 111.952 110.5324 111.4911 108.0298 108.6223 105.9724 111.9365 110.5295 111.4537 108.1607 108.5183 106.0076 110.8737 111.6315 110.8708 108.5736 106.1531 108.5454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">5 5 5 4 4 4 29 29 29 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">3 8 9 6 10 11 3 5 13 1 8 9 1 8 9 1 8 9 2 5 13 2 5 13 2 5 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 3 13 2 3 13 2 3 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">12.8692 132.5302 -109.6412 11.5068 -110.603 131.2297 -177.278 -62.3078 61.0684 -31.8619 -148.9909 85.4429 -156.049 86.822 -38.7441 82.6675 -34.4615 -160.0276 158.8212 37.6724 -80.5573 -75.3104 163.5408 45.311 43.1188 -78.03 163.7402 63.2777 -177.2322 -57.8371 -54.4502 65.0399 -175.5649 -173.7755 -54.2854 65.1098 -58.3544 59.29 -179.5523 57.4262 175.0706 -63.7716 -174.2944 -56.65 64.5078 -176.3402 -55.8561 61.7416 66.9605 -172.5555 -54.9578 -59.6671 60.8169 178.4146 -152.3719 -31.2119 86.0394 -34.5891 86.5708 -156.1778 90.0442 -148.7958 -31.5445 -177.492 -56.8541 60.7621 65.5888 -173.7733 -56.1571 -60.1137 60.5242 178.1403 59.6318 -179.1736 -58.017 175.7428 -63.0625 58.0941 -57.1622 64.0324 -174.811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5136 LenP2D= 18044.</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= 146 RedAO= T EigKep= 2.21D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 5 out of a maximum of 174</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="81">0.00268 0.00333 0.00390 0.00395 0.00430 0.00588 0.00701 0.01234 0.02961 0.03455 0.03996 0.04075 0.04382 0.04863 0.05422 0.05441 0.05457 0.05482 0.05563 0.05594 0.05654 0.05668 0.05679 0.05710 0.05725 0.06076 0.06399 0.06615 0.08276 0.09485 0.10513 0.13085 0.14007 0.15567 0.15837 0.15916 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16063 0.16193 0.16772 0.17871 0.18658 0.25054 0.25434 0.28794 0.29147 0.29257 0.29533 0.29674 0.30367 0.33121 0.33898 0.33960 0.34086 0.34117 0.34130 0.34133 0.34144 0.34193 0.34214 0.34227 0.34282 0.34284 0.34290 0.34298 0.34301 0.34422 0.35396 0.37355 0.43420 0.52805</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.08205622D-06.</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">0.00238175 0.00000822 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000758 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">2.85566 2.83289 2.77182 1.87163 2.94798 2.91045 2.90361 2.09563 2.90611 2.91815 2.95799 2.91404 2.90701 2.10383 2.08843 2.08626 2.08968 2.08578 2.08674 2.09063 2.08879 2.08578 2.08722 2.08895 2.08593 2.08382 2.08601 2.09374 2.08660 1.93817 1.90718 1.80043 2.03834 1.88210 1.98710 1.85162 1.89295 1.81835 1.86738 1.86998 1.96933 1.99066 1.93701 1.80674 1.89351 1.86870 1.96694 1.97028 1.94788 1.88668 2.01298 1.91541 1.81957 1.92533 1.90120 1.94983 1.91193 1.94569 1.88325 1.88520 1.88573 1.92616 1.92646 1.93424 1.88851 1.89778 1.88957 1.94289 1.90251 1.94673 1.89292 1.89289 1.88427 1.94957 1.89858 1.94131 1.89457 1.88176 1.89688 1.92691 1.93795 1.92826 1.88408 1.88697 1.89826 0.19811 2.28764 -1.91714 0.20472 -1.88836 2.29023 3.09796 -1.15735 0.99738 -0.52467 -2.54384 1.50813 -2.71817 1.54585 -0.68537 1.42966 -0.58950 -2.82072 2.80625 0.65606 -1.38258 -1.25080 2.88220 0.84356 0.82960 -1.32059 2.92396 1.04940 3.13517 -1.06177 -1.04734 1.03843 3.12468 -3.10409 -1.01832 1.06793 -1.01510 1.07159 -3.11839 0.97451 3.06120 -1.12878 -3.04962 -0.96293 1.13028 -3.03216 -0.94485 1.13412 1.24844 -2.94743 -0.86846 -0.99924 1.08808 -3.11614 -2.59902 -0.53337 1.52195 -0.55684 1.50881 -2.71906 1.66978 -2.54776 -0.49244 -3.00424 -0.91330 1.17542 1.28893 -2.90331 -0.81460 -0.94946 1.14149 -3.05298 1.08554 -3.10861 -1.00087 3.06247 -1.13167 0.97606 -0.98411 1.10493 -3.07052</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00001 0.00007 -0.00004 -0.00023 -0.00033 0.00016 0.00008 -0.00002 -0.00001 -0.00003 -0.00034 0.00002 0.00008 -0.00007 0.00003 0.00004 -0.00001 0.00007 0.00005 -0.00006 0.00000 0.00003 0.00007 -0.00002 0.00005 0.00002 0.00005 -0.00006 0.00009 -0.00002 0.00004 0.00002 -0.00004 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00005 0.00009 0.00001 -0.00013 0.00017 -0.00016 -0.00001 0.00001 -0.00007 0.00007 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00007 0.00004 -0.00008 -0.00002 -0.00003 0.00014 -0.00003 0.00006 -0.00005 -0.00008 -0.00005 0.00008 -0.00011 0.00012 0.00001 -0.00007 -0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00007 -0.00002 0.00006 0.00007 0.00002 -0.00002 -0.00012 0.00001 -0.00010 -0.00008 -0.00011 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 0.00002 0.00004 0.00002 0.00008 -0.00006 0.00004 -0.00001 -0.00008 0.00002 -0.00003 -0.00010 0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00002 -0.00008 0.00004 0.00000 -0.00005 0.00007 0.00003 -0.00014 -0.00002 -0.00006 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00077 0.00068 0.00033 -0.00026 -0.00052 -0.00037 0.00017 -0.00002 -0.00022 -0.00012 -0.00062 -0.00017 0.00010 -0.00026 -0.00015 -0.00005 -0.00016 -0.00003 -0.00006 -0.00011 -0.00002 -0.00013 -0.00004 -0.00002 -0.00014 -0.00005 -0.00005 -0.00015 -0.00002 -0.00067 -0.00008 -0.00010 0.00036 0.00045 -0.00009 -0.00006 -0.00053 -0.00009 -0.00030 -0.00059 0.00001 0.00067 0.00017 0.00009 -0.00032 -0.00040 0.00024 0.00037 -0.00004 -0.00005 -0.00073 -0.00020 -0.00007 -0.00004 0.00111 0.00027 0.00000 0.00013 -0.00012 -0.00010 -0.00022 0.00005 0.00007 0.00032 -0.00031 -0.00006 -0.00009 0.00046 0.00008 0.00017 -0.00028 -0.00012 -0.00036 0.00009 -0.00023 0.00057 -0.00029 -0.00012 -0.00003 0.00005 0.00046 0.00009 -0.00011 -0.00048 -0.00005 0.00090 0.00073 0.00046 -0.00022 -0.00039 0.00006 -0.00343 -0.00400 -0.00323 -0.00123 -0.00083 -0.00166 -0.00127 -0.00086 -0.00170 -0.00117 -0.00077 -0.00160 0.00028 0.00121 -0.00003 0.00060 0.00153 0.00030 -0.00015 0.00078 -0.00046 -0.00263 -0.00260 -0.00278 -0.00271 -0.00268 -0.00286 -0.00221 -0.00218 -0.00237 0.00067 0.00036 0.00049 0.00038 0.00007 0.00021 0.00146 0.00115 0.00128 0.00070 0.00070 0.00041 0.00082 0.00082 0.00053 0.00009 0.00009 -0.00020 -0.00008 -0.00059 -0.00016 -0.00029 -0.00081 -0.00037 0.00018 -0.00034 0.00009 0.00461 0.00415 0.00431 0.00457 0.00411 0.00427 0.00389 0.00343 0.00359 0.00059 0.00079 0.00109 0.00065 0.00085 0.00115 0.00125 0.00146 0.00176</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00002 0.00011 -0.00017 -0.00032 -0.00109 0.00072 0.00003 -0.00005 -0.00004 -0.00024 -0.00120 0.00003 0.00003 -0.00015 0.00017 0.00013 0.00004 0.00017 0.00018 -0.00013 0.00001 0.00015 0.00019 -0.00007 0.00022 0.00005 0.00018 -0.00013 0.00024 -0.00009 -0.00007 0.00038 -0.00088 0.00003 -0.00011 0.00133 -0.00051 0.00031 0.00018 0.00068 0.00005 -0.00044 -0.00060 0.00054 -0.00021 0.00071 0.00038 -0.00016 -0.00111 0.00137 -0.00094 -0.00034 0.00052 -0.00046 -0.00010 0.00033 -0.00031 -0.00020 0.00019 0.00010 -0.00010 -0.00011 0.00045 0.00019 -0.00063 0.00002 0.00007 0.00080 -0.00046 0.00033 -0.00016 -0.00014 -0.00042 0.00045 -0.00084 0.00055 0.00018 -0.00001 -0.00037 0.00006 0.00005 0.00001 0.00024 -0.00047 0.00010 0.00072 0.00101 0.00075 -0.00186 -0.00249 -0.00146 -0.00699 -0.00596 -0.00706 0.00102 0.00061 0.00181 0.00143 0.00102 0.00221 0.00270 0.00228 0.00348 -0.00220 -0.00209 -0.00204 -0.00310 -0.00299 -0.00294 -0.00290 -0.00279 -0.00274 -0.00142 -0.00117 -0.00163 -0.00115 -0.00090 -0.00136 -0.00241 -0.00216 -0.00262 0.00035 -0.00022 0.00028 0.00084 0.00028 0.00077 -0.00024 -0.00081 -0.00031 0.00135 0.00135 0.00074 0.00079 0.00079 0.00017 0.00163 0.00163 0.00102 0.00102 0.00254 0.00224 0.00128 0.00280 0.00249 -0.00006 0.00147 0.00116 0.00003 0.00000 -0.00065 -0.00071 -0.00074 -0.00139 0.00012 0.00009 -0.00056 0.00181 0.00219 0.00236 0.00280 0.00317 0.00334 0.00225 0.00263 0.00280</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00075 0.00078 0.00016 -0.00058 -0.00161 0.00035 0.00020 -0.00007 -0.00027 -0.00035 -0.00182 -0.00015 0.00013 -0.00041 0.00002 0.00007 -0.00012 0.00014 0.00012 -0.00024 -0.00001 0.00002 0.00015 -0.00009 0.00008 0.00000 0.00013 -0.00028 0.00022 -0.00076 -0.00015 0.00028 -0.00052 0.00048 -0.00020 0.00127 -0.00105 0.00022 -0.00012 0.00008 0.00005 0.00023 -0.00043 0.00062 -0.00053 0.00030 0.00062 0.00022 -0.00115 0.00132 -0.00168 -0.00054 0.00044 -0.00050 0.00101 0.00060 -0.00031 -0.00008 0.00008 0.00000 -0.00032 -0.00006 0.00051 0.00051 -0.00094 -0.00004 -0.00003 0.00126 -0.00038 0.00050 -0.00044 -0.00026 -0.00078 0.00054 -0.00106 0.00112 -0.00011 -0.00013 -0.00040 0.00011 0.00052 0.00010 0.00013 -0.00095 0.00005 0.00162 0.00173 0.00121 -0.00209 -0.00289 -0.00140 -0.01042 -0.00996 -0.01029 -0.00021 -0.00021 0.00015 0.00016 0.00015 0.00051 0.00153 0.00152 0.00188 -0.00192 -0.00089 -0.00207 -0.00250 -0.00146 -0.00264 -0.00306 -0.00202 -0.00320 -0.00405 -0.00377 -0.00442 -0.00386 -0.00358 -0.00423 -0.00462 -0.00435 -0.00499 0.00101 0.00014 0.00077 0.00123 0.00035 0.00099 0.00121 0.00034 0.00097 0.00205 0.00205 0.00115 0.00161 0.00161 0.00071 0.00172 0.00172 0.00082 0.00094 0.00195 0.00208 0.00099 0.00200 0.00212 0.00012 0.00113 0.00125 0.00464 0.00414 0.00366 0.00386 0.00336 0.00287 0.00401 0.00351 0.00303 0.00240 0.00298 0.00345 0.00344 0.00402 0.00449 0.00351 0.00409 0.00456</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">2.85640 2.83367 2.77198 1.87105 2.94637 2.91079 2.90380 2.09556 2.90584 2.91780 2.95617 2.91390 2.90714 2.10342 2.08845 2.08634 2.08956 2.08592 2.08686 2.09039 2.08878 2.08580 2.08738 2.08886 2.08602 2.08382 2.08614 2.09346 2.08683 1.93741 1.90704 1.80071 2.03783 1.88258 1.98691 1.85289 1.89190 1.81856 1.86726 1.87006 1.96939 1.99089 1.93657 1.80737 1.89297 1.86900 1.96757 1.97050 1.94673 1.88799 2.01130 1.91487 1.82001 1.92483 1.90221 1.95043 1.91162 1.94562 1.88333 1.88520 1.88541 1.92610 1.92698 1.93475 1.88757 1.89774 1.88954 1.94415 1.90213 1.94724 1.89248 1.89263 1.88349 1.95011 1.89751 1.94243 1.89446 1.88163 1.89648 1.92702 1.93847 1.92836 1.88421 1.88602 1.89831 0.19973 2.28937 -1.91593 0.20263 -1.89124 2.28883 3.08754 -1.16731 0.98709 -0.52488 -2.54405 1.50827 -2.71801 1.54600 -0.68486 1.43119 -0.58799 -2.81885 2.80432 0.65518 -1.38464 -1.25330 2.88074 0.84092 0.82654 -1.32261 2.92076 1.04535 3.13140 -1.06618 -1.05120 1.03485 3.12045 -3.10871 -1.02267 1.06294 -1.01409 1.07173 -3.11762 0.97574 3.06155 -1.12779 -3.04841 -0.96259 1.13125 -3.03011 -0.94280 1.13527 1.25005 -2.94583 -0.86776 -0.99751 1.08980 -3.11532 -2.59807 -0.53142 1.52403 -0.55586 1.51080 -2.71694 1.66990 -2.54663 -0.49119 -2.99960 -0.90915 1.17907 1.29279 -2.89995 -0.81172 -0.94545 1.14500 -3.04996 1.08794 -3.10563 -0.99742 3.06592 -1.12765 0.98056 -0.98060 1.10902 -3.06596</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">0.000338 0.000066 0.009348 0.002382</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">-4.505798e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 6 29 4 6 7 12 8 9 6 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5111 1.4991 1.4668 0.9904 1.56 1.5401 1.5365 1.109 1.5378 1.5442 1.5653 1.542 1.5383 1.1133 1.1052 1.104 1.1058 1.1037 1.1043 1.1063 1.1053 1.1037 1.1045 1.1054 1.1038 1.1027 1.1039 1.108 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">4 6 4 4 4 6 6 7 1 1 1 3 3 8 1 1 1 6 6 10 2 2 2 3 3 5 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 29 6 7 12 7 12 12 3 8 9 8 9 9 6 10 11 10 11 11 3 5 13 5 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">111.0489 109.2736 103.1569 116.7885 107.8362 113.8526 106.0901 108.4582 104.1835 106.993 107.1418 112.8345 114.0563 110.9824 103.5187 108.4899 107.0687 112.6975 112.8889 111.6051 108.0985 115.3353 109.7452 104.2538 110.313 108.9306 111.7168 109.5455 111.48 107.9024 108.0142 108.0444 110.3606 110.3781 110.824 108.2034 108.7346 108.2641 111.3193 109.0057 111.5396 108.4561 108.4548 107.9605 111.702 108.7804 111.2287 108.5511 107.8167 108.6831 110.4038 111.0364 110.481 107.9498 108.1157 108.7622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">5 5 5 4 4 4 29 29 29 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 8 9 6 10 11 3 5 13 1 8 9 1 8 9 1 8 9 2 5 13 2 5 13 2 5 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 3 13 2 3 13 2 3 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">11.3507 131.0719 -109.8441 11.7296 -108.195 131.2203 177.4998 -66.3113 57.1457 -30.0615 -145.7511 86.4093 -155.7398 88.5705 -39.269 81.9136 -33.776 -161.6156 160.7861 37.5896 -79.2158 -71.6658 165.1377 48.3323 47.5324 -75.6641 167.5305 60.1262 179.632 -60.8348 -60.0082 59.4975 179.0308 -177.8512 -58.3454 61.1878 -58.161 61.3975 -178.6707 55.8355 175.3939 -64.6742 -174.7303 -55.1718 64.76 -173.7298 -54.1357 64.9804 71.5305 -168.8754 -49.7593 -57.252 62.3421 -178.5418 -148.9127 -30.5598 87.2012 -31.9048 86.4482 -155.7908 95.6712 -145.9759 -28.2149 -172.1304 -52.328 67.3464 73.8503 -166.3472 -46.6729 -54.3999 65.4025 -174.9231 62.1969 -178.1102 -57.3457 175.4669 -64.8402 55.9243 -56.3851 63.3078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.0421"
                                 y3="-1.3435"
                                 z3="-0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4926"
                                 y3="1.9490"
                                 z3="-0.1392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.7056"
                                 y3="0.8967"
                                 z3="-0.3191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1647"
                                 y3="-0.5458"
                                 z3="-0.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1975"
                                 y3="-0.4803"
                                 z3="0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6578" y3="0.9196" z3="0.3545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6412"
                                 y3="2.0032"
                                 z3="0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0601"
                                 y3="-1.0761"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8539"
                                 y3="-0.7522"
                                 z3="1.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9205"
                                 y3="-0.5807"
                                 z3="-1.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1151"
                                 y3="-0.9900"
                                 z3="1.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.5591"
                                 y3="1.0436"
                                 z3="-1.3983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5382"
                                 y3="1.0666"
                                 z3="1.4350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.7613"
                                 y3="2.0055"
                                 z3="1.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.2453"
                                 y3="2.9835"
                                 z3="-0.1360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.6309"
                                 y3="1.8956"
                                 z3="-0.3048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5455"
                                 y3="-1.0312"
                                 z3="-2.1317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3076"
                                 y3="-2.1310"
                                 z3="-1.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.9924"
                                 y3="-0.5077"
                                 z3="-1.2403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8161"
                                 y3="-0.2331"
                                 z3="1.3604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0332"
                                 y3="-1.8185"
                                 z3="1.4894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.2247"
                                 y3="-0.4072"
                                 z3="2.1352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.8386"
                                 y3="0.0150"
                                 z3="-1.3253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1848"
                                 y3="-1.6221"
                                 z3="-1.5262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2781"
                                 y3="-0.2533"
                                 z3="-2.1327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4344"
                                 y3="-2.0194"
                                 z3="0.9513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0060"
                                 y3="-0.3631"
                                 z3="1.2571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5888"
                                 y3="-1.0144"
                                 z3="2.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.3523"
                                 y3="1.8681"
                                 z3="0.3075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.599650 0.000000 2.379889 2.443723 0.000000 1.446758 3.646096 1.538287 0.000000 1.443715 2.453703 2.376300 2.364658 0.000000 2.375912 1.414318 1.520895 2.372565 1.532961 0.000000 3.750289 3.147592 1.523102 2.600537 3.773345 2.549778 0.000000 2.406219 4.777591 2.538174 1.528403 3.524055 3.698511 3.374510 0.000000 2.391988 4.537549 2.585395 1.532827 3.315500 3.164227 2.996288 2.502532 0.000000 2.399237 2.819446 3.171376 3.333742 1.533119 2.571034 4.635642 4.013864 4.595594 0.000000 2.409217 3.269256 3.697989 3.519207 1.527996 2.530532 4.906061 4.775017 3.979236 2.500022 0.000000 2.818655 2.571878 1.098961 2.173125 2.734289 2.137412 2.118800 2.607779 3.496338 2.965614 4.216899 0.000000 2.861324 2.041474 2.157028 2.773477 2.184921 1.096993 2.697772 4.254744 3.007716 3.485692 2.607158 3.038451 0.000000 4.008052 3.533877 2.183832 2.917784 4.045939 2.795022 1.094710 3.919361 2.760132 5.169985 4.899717 3.053141 2.491579 0.000000 4.515815 2.926824 2.163224 3.531375 4.242184 2.849923 1.095253 4.266532 4.050976 4.909185 5.360556 2.414018 3.053427 1.763850 0.000000 4.208897 4.127169 2.169052 2.859599 4.518890 3.493251 1.094540 3.145939 3.196100 5.277719 5.741822 2.492790 3.709089 1.774579 1.769720 0.000000 2.656111 4.699117 2.776283 2.175320 3.541664 3.852446 3.797809 1.095967 3.464551 3.590835 4.916626 2.411567 4.632917 4.541403 4.493412 3.616879 0.000000 2.663093 5.641771 3.492498 2.174979 4.011578 4.464920 4.342735 1.095991 2.726668 4.513874 5.048531 3.646047 4.924875 4.735019 5.294693 4.099011 1.752198 0.000000 3.373867 5.230968 2.837323 2.183806 4.381201 4.231375 3.172313 1.094494 2.801567 4.913913 5.659871 2.890060 4.701147 3.738281 4.057131 2.604168 1.778248 1.778091 0.000000 3.364886 5.057198 2.924274 2.191351 4.232471 3.795857 2.801117 2.767731 1.094559 5.447767 4.993373 3.786085 3.598071 2.477673 3.879838 2.708977 3.800809 3.071477 2.621093 0.000000 2.612817 5.410883 3.522145 2.174992 3.785400 4.003332 4.068511 2.756493 1.096414 4.999102 4.243795 4.324743 3.865082 3.841875 5.130489 4.167846 3.737654 2.524293 3.176401 1.772870 0.000000 2.673799 4.255384 2.827226 2.186123 3.203542 2.911202 3.150258 3.469481 1.095221 4.666913 3.530432 3.877301 2.402120 2.629386 4.081130 3.637841 4.324202 3.738468 3.811675 1.778533 1.749999 0.000000 3.369857 2.637974 3.788296 4.240081 2.191416 2.897571 5.118433 5.021297 5.435197 1.094557 2.768045 3.550734 3.743923 5.629627 5.186971 5.873117 4.578771 5.585181 5.854998 6.264996 5.917659 5.353851 0.000000 2.630871 3.893028 4.019435 3.816995 2.175118 3.511268 5.530918 4.295077 5.009928 1.096289 2.751011 3.827702 4.325402 6.031011 5.908451 6.087446 3.825040 4.551604 5.303492 5.938921 5.188828 5.148449 1.774236 0.000000 2.675326 2.978284 2.923476 3.226205 2.185913 2.818977 4.338811 3.571670 4.679248 1.095219 3.467187 2.365713 3.875316 5.069822 4.564125 4.820713 2.928796 4.202988 4.370156 5.381880 5.151133 4.950017 1.777369 1.750303 0.000000 2.670896 4.221892 4.469581 4.014851 2.174718 3.485714 5.782192 5.056629 4.485800 2.727589 1.096001 4.885042 3.654167 5.821171 6.304873 6.523977 5.130403 5.129147 6.044709 5.561113 4.504371 4.170110 3.079784 2.521538 3.737271 0.000000 3.374972 3.096101 4.224627 4.373260 2.183113 2.823836 5.331162 5.660459 4.875715 2.794090 1.094583 4.662606 2.857574 5.323323 5.586950 6.270239 5.713709 6.037890 6.499132 5.824467 5.250304 4.321091 2.615296 3.163259 3.806368 1.778643 0.000000 2.658129 3.722330 3.850119 3.529022 2.174644 2.773709 4.835816 4.904393 3.544932 3.462916 1.095951 4.600666 2.427283 4.594047 5.391260 5.666702 5.275146 5.109932 5.698891 4.536235 3.761944 2.878375 3.798932 3.735763 4.322886 1.752331 1.778287 0.000000 3.970158 0.972198 3.269097 4.280298 2.630619 1.942470 3.998883 5.505101 5.055560 2.965448 2.989199 3.473587 2.281363 4.219809 3.792563 5.020752 5.435852 6.278381 6.050283 5.677675 5.849831 4.616536 2.517241 3.946138 3.407172 3.941304 2.511437 3.485030 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4275478 1.0162529 0.8105888</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.89677 -9.88027 -9.87842 -9.87376 -9.87295 -9.87211 -0.96071 -0.94282 -0.73948 -0.72280 -0.66489 -0.62489 -0.62191 -0.61573 -0.55332 -0.51739 -0.49825 -0.46034 -0.43777 -0.41099 -0.39868 -0.38859 -0.38101 -0.36820 -0.35151 -0.34825 -0.34437 -0.33527 -0.32737 -0.31961 -0.31337 -0.31041 -0.30628 -0.29626 -0.28826 -0.26980 -0.24946 -0.21820 -0.19017</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.03466 0.07585 0.08445 0.10140 0.10296 0.10981 0.11928 0.12152 0.12696 0.13729 0.14410 0.14931 0.16011 0.16568 0.17472 0.17923 0.18372 0.18694 0.19447 0.20288 0.20986 0.21312 0.21956 0.22670 0.23028 0.23831 0.24916 0.25593 0.26067 0.26849 0.29055 0.29795 0.30444 0.31471 0.33012 0.33569 0.34161 0.35835 0.36418 0.39069 0.40424 0.41715 0.42219 0.42656 0.44247 0.46075 0.47693 0.49383 0.50955 0.52722 0.53218 0.54062 0.55880 0.58160 0.65477 0.70248 0.74280 0.78557 0.82078 0.83325 0.84969 0.90107 0.90683 0.93891 0.95345 0.98643 0.99082 1.01745 1.03128 1.05058 1.06517 1.08691 1.09674 1.11875 1.12151 1.13687 1.14227 1.15261 1.17397 1.17808 1.19277 1.20477 1.24368 1.26143 1.29614 1.32923 1.33940 1.39220 1.45801 1.78364 1.86260 22.44178 22.55122 22.60651 22.63747 22.65009 22.66402 22.67320 22.68779 22.71334 41.54507 41.62981</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="146">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.76189 -18.74274 -9.94666 -9.94512 -9.94244 -9.89677 -9.88027 -9.87842 -9.87376 -9.87295 -9.87211 -0.96071 -0.94282 -0.73948 -0.72280 -0.66489 -0.62489 -0.62191 -0.61573 -0.55332 -0.51739 -0.49825 -0.46034 -0.43777 -0.41099 -0.39868 -0.38859 -0.38101 -0.36820 -0.35151 -0.34825 -0.34437 -0.33527 -0.32737 -0.31961 -0.31337 -0.31041 -0.30628 -0.29626 -0.28826 -0.26980 -0.24946 -0.21820 -0.19017 0.03466 0.07585 0.08445 0.10140 0.10296 0.10981 0.11928 0.12152 0.12696 0.13729 0.14410 0.14931 0.16011 0.16568 0.17472 0.17923 0.18372 0.18694 0.19447 0.20288 0.20986 0.21312 0.21956 0.22670 0.23028 0.23831 0.24916 0.25593 0.26067 0.26849 0.29055 0.29795 0.30444 0.31471 0.33012 0.33569 0.34161 0.35835 0.36418 0.39069 0.40424 0.41715 0.42219 0.42656 0.44247 0.46075 0.47693 0.49383 0.50955 0.52722 0.53218 0.54062 0.55880 0.58160 0.65477 0.70248 0.74280 0.78557 0.82078 0.83325 0.84969 0.90107 0.90683 0.93891 0.95345 0.98643 0.99082 1.01745 1.03128 1.05058 1.06517 1.08691 1.09674 1.11875 1.12151 1.13687 1.14227 1.15261 1.17397 1.17808 1.19277 1.20477 1.24368 1.26143 1.29614 1.32923 1.33940 1.39220 1.45801 1.78364 1.86260 22.44178 22.55122 22.60651 22.63747 22.65009 22.66402 22.67320 22.68779 22.71334 41.54507 41.62981</array>
                     <matrix cols="146"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13232 0.85935 0.93861 0.92907 0.94948 1.13576 1.35762 0.14675 0.36763 0.46862 1.13226 0.85950 0.94224 0.90561 1.02478 1.18968 1.25854 0.22487 0.42380 0.44374 1.17425 0.81400 0.72456 0.57048 0.86527 0.87204 0.91858 0.05270 0.03126 0.13902 1.17445 0.81394 0.74762 0.43632 0.78042 0.83729 0.90282 -0.07369 0.02300 0.01014 1.17443 0.81390 0.74798 0.43103 0.79480 0.83286 0.90297 -0.04752 0.03302 -0.00435 1.17434 0.81395 0.73959 0.57738 0.85497 0.81275 0.92400 0.07834 0.07273 0.19169 1.17419 0.81427 0.72477 0.70078 0.90651 0.90422 0.92173 0.20427 0.20073 0.22291 1.17422 0.81420 0.72921 0.68521 0.91136 0.92280 0.89425 0.20100 0.22816 0.18517 1.17422 0.81421 0.72801 0.68155 0.91554 0.93052 0.88122 0.21461 0.24603 0.15805 1.17422 0.81422 0.72836 0.66978 0.91528 0.93041 0.87959 0.21984 0.22270 0.15723 1.17422 0.81419 0.72861 0.68893 0.90754 0.92277 0.89827 0.18624 0.22593 0.18903 0.51738 0.22572 0.52425 0.25259 0.51635 0.26243 0.51270 0.24165 0.51564 0.26770 0.51403 0.26076 0.51290 0.25745 0.51438 0.27874 0.51515 0.26840 0.51218 0.25324 0.51661 0.26755 0.51415 0.28911 0.51204 0.26010 0.51505 0.25486 0.51233 0.24861 0.51541 0.29786 0.51391 0.26036 0.49931 0.16424</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3793 0.4963 1.0575</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2282</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.6554 -76.0809 -68.5420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0787 2.6130 2.0385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4374 -6.9881 0.5507 0.0787 2.6130 2.0385</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.4746 -7.0256 -2.3498 0.2636 5.5026 2.6991 1.3855 0.7928 3.1285 5.5102</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1122.1981 -732.5704 -427.8414 41.9859 10.9660 8.1190 1.1655 1.0091 -1.2355 -295.4408 -277.5689 -191.4506 6.9042 7.1734 3.0956</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.047007"
                                 y3="-1.388173"
                                 z3="-0.005646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.426337"
                                 y3="2.034381"
                                 z3="-0.215438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.721343"
                                 y3="0.891049"
                                 z3="-0.300982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.218849"
                                 y3="-0.563358"
                                 z3="-0.034902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.26096"
                                 y3="-0.509878"
                                 z3="0.041416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.674708"
                                 y3="0.908476"
                                 z3="0.34923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6381"
                                 y3="2.032679"
                                 z3="0.164995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.088418"
                                 y3="-1.114983"
                                 z3="-1.177061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.915618"
                                 y3="-0.750408"
                                 z3="1.330433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.966937"
                                 y3="-0.577581"
                                 z3="-1.32786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.160634"
                                 y3="-1.043151"
                                 z3="1.169529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.55365"
                                 y3="0.998434"
                                 z3="-1.391915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.585842"
                                 y3="1.030977"
                                 z3="1.452196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.810463"
                                 y3="1.999285"
                                 z3="1.256111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.170333"
                                 y3="3.003429"
                                 z3="-0.075134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.622068"
                                 y3="1.992835"
                                 z3="-0.338035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.542722"
                                 y3="-1.062306"
                                 z3="-2.135025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.349242"
                                 y3="-2.17089"
                                 z3="-0.986244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.027326"
                                 y3="-0.537396"
                                 z3="-1.270735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.908271"
                                 y3="-0.2644"
                                 z3="1.344953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.051966"
                                 y3="-1.829242"
                                 z3="1.519594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.310284"
                                 y3="-0.33387"
                                 z3="2.155062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.943978"
                                 y3="-0.060823"
                                 z3="-1.310005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.13462"
                                 y3="-1.636827"
                                 z3="-1.589238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.35333"
                                 y3="-0.11191"
                                 z3="-2.116913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.485312"
                                 y3="-2.074625"
                                 z3="0.947791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.067448"
                                 y3="-0.417039"
                                 z3="1.284648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.612689"
                                 y3="-1.054265"
                                 z3="2.128098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.314051"
                                 y3="2.086381"
                                 z3="0.220675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.696003 0.000000 2.423311 2.434554 0.000000 1.511148 3.711852 1.560003 0.000000 1.499099 2.562533 2.451399 2.481560 0.000000 2.407185 1.466785 1.540141 2.428869 1.565301 0.000000 3.817189 3.087962 1.536522 2.637259 3.858033 2.578150 0.000000 2.450895 4.816297 2.580808 1.537845 3.615131 3.749508 3.451329 0.000000 2.458403 4.616647 2.604264 1.544220 3.436578 3.228691 3.029990 2.539744 0.000000 2.468084 2.889996 3.230820 3.438193 1.542045 2.586668 4.694504 4.093586 4.708569 0.000000 2.442846 3.453770 3.769525 3.619635 1.538322 2.586448 4.990010 4.854492 4.089916 2.547789 0.000000 2.824610 2.525397 1.108958 2.173285 2.760842 2.132730 2.160941 2.620727 3.510639 2.973429 4.253987 0.000000 2.875401 2.119966 2.191334 2.830242 2.195522 1.113300 2.757937 4.320857 3.073347 3.496225 2.619518 3.064061 0.000000 4.064123 3.555779 2.199752 2.929822 4.147894 2.861533 1.105151 3.961849 2.752707 5.252228 5.003351 3.097310 2.591978 0.000000 4.557731 2.775146 2.171348 3.567343 4.274119 2.823666 1.104003 4.361013 4.077053 4.922948 5.386960 2.476735 3.050812 1.786137 0.000000 4.320377 4.050474 2.197285 2.931729 4.635241 3.537923 1.105811 3.263017 3.287590 5.352173 5.862098 2.525441 3.797471 1.788868 1.788281 0.000000 2.677253 4.699957 2.802494 2.182742 3.592034 3.869431 3.857216 1.103746 3.499391 3.633755 4.963396 2.403565 4.666988 4.576552 4.572966 3.705138 0.000000 2.704853 5.703809 3.534842 2.183346 4.104705 4.517771 4.416001 1.104255 2.751871 4.613538 5.124269 3.665151 4.981230 4.765375 5.384563 4.222702 1.788611 0.000000 3.431588 5.250029 2.880701 2.190559 4.484629 4.291839 3.255235 1.106314 2.836785 4.994751 5.755485 2.914195 4.788437 3.781595 4.173167 2.726946 1.796267 1.791378 0.000000 3.438118 5.148596 2.970996 2.201709 4.375152 3.899338 2.877882 2.784996 1.105340 5.568632 5.131376 3.824845 3.728046 2.517408 3.964313 2.830101 3.822516 3.062956 2.632589 0.000000 2.631841 5.480557 3.533417 2.170945 3.860209 4.037276 4.113473 2.789882 1.103745 5.081951 4.299591 4.326383 3.891455 3.845174 5.164798 4.287665 3.768788 2.546434 3.225854 1.792342 0.000000 2.760879 4.326312 2.807032 2.203853 3.333133 2.957135 3.109403 3.509797 1.104512 4.788561 3.677176 3.863752 2.439697 2.549883 4.016332 3.653747 4.357694 3.784426 3.837414 1.792949 1.786070 0.000000 3.443203 2.809126 3.919026 4.382643 2.204662 2.973582 5.249173 5.143339 5.573429 1.105426 2.779691 3.655425 3.792437 5.782189 5.276562 6.011914 4.670557 5.707484 5.990420 6.429546 6.007777 5.493631 0.000000 2.632057 3.983310 4.025703 3.848903 2.166178 3.516755 5.547615 4.275075 5.070961 1.103829 2.822043 3.769659 4.331998 6.072973 5.894676 6.112777 3.761756 4.555639 5.287333 5.993646 5.218177 5.252128 1.793549 0.000000 2.791554 2.868362 2.933905 3.339862 2.196655 2.753829 4.330706 3.706090 4.793526 1.102709 3.509936 2.322726 3.825410 5.083702 4.499230 4.837163 3.048064 4.384842 4.481874 5.492632 5.269672 5.039233 1.784341 1.792826 0.000000 2.706583 4.399825 4.542828 4.119517 2.183801 3.540545 5.872414 5.133704 4.611740 2.772805 1.103867 4.914591 3.675210 5.928363 6.340091 6.654541 5.172389 5.207943 6.137924 5.703104 4.579745 4.346755 3.059970 2.598301 3.811305 0.000000 3.425058 3.309526 4.310481 4.487199 2.194913 2.890882 5.421893 5.755874 4.994414 2.839383 1.107962 4.720159 2.878052 5.443661 5.613144 6.388363 5.776175 6.129720 6.609897 5.977972 5.315817 4.464199 2.621899 3.258415 3.821246 1.788840 0.000000 2.667531 3.881575 3.890036 3.596828 2.185021 2.810078 4.893939 4.962455 3.630089 3.506618 1.104184 4.614878 2.420639 4.669315 5.391134 5.770598 5.303858 5.161674 5.774857 4.655780 3.794807 3.010559 3.818352 3.798734 4.356078 1.787660 1.798274 0.000000 4.154905 0.990422 3.303719 4.423553 2.807435 2.022729 3.952909 5.619976 5.212393 3.100829 3.273809 3.465225 2.370069 4.253391 3.615165 4.968519 5.508017 6.428632 6.135049 5.836336 6.006779 4.768152 2.711139 4.143701 3.349595 4.227529 2.822543 3.740833 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3655602 0.9870836 0.7793315</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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5132 LenP2D= 17935.</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= 146 RedAO= T EigKep= 2.53D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">-503.190120991982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.291992822088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101871830106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517935807809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225942985720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.523089153621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005153345813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.525939371257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002850217636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.525989080367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049709110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.525993214597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004134230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526361913182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368698585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362500413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000587231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362458466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362567681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362570161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362570389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362570395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.526362570403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-503.526362570</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.017182502570e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.627816717412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.958692666026e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84308 IEndB=       84308 NGot=   402653184 MDV=   344986331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986331 LenY=   344964574</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=  10731 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">1.49219614e-01 1.95250700e-01 4.16041501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174945 -0.023222309 0.000093274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001877535 0.026241395 -0.018296343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003453060 0.013095876 0.003242242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028921269 -0.001216781 -0.003103449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028171971 -0.011267133 0.002854255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008640648 -0.009207876 -0.001011745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001349851 0.001789469 0.000586105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258228 -0.003927327 -0.004314213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002630889 0.002093376 0.005573125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001036725 0.003416432 -0.005574744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001902542 -0.005997852 0.004930491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003307928 -0.003249637 -0.005829054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003252373 -0.005001009 0.011214771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001406160 -0.000673921 0.006639660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627622 0.004977415 -0.002007410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007199984 0.000378239 -0.002401385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475855 0.002473592 -0.004907465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002332453 -0.005038486 0.003121250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005962883 0.003619226 0.000094299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005831168 0.003373033 0.000625021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549994 -0.005435490 -0.002816637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470633 0.004341088 0.004732370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005364852 0.003888462 -0.001561699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782353 -0.005859962 0.003403325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955608 0.004818617 -0.003376082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003261707 -0.004088141 -0.002899527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007279771 0.004226291 0.000402982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003554323 0.001927342 0.005441148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015853084 0.003526070 0.005145434</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028921269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007657082</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">-503.537056491637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537238086385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181594748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537215116338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022970047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537246808785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031692447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537527829794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281021009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528208252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000378458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528223383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528318637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528320239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528320439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528320476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537528320473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-503.537528320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.009459173905e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.601978671885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.835602342003e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84308 IEndB=       84308 NGot=   402653184 MDV=   344986331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986331 LenY=   344964574</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=  10731 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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.764436 -18.741227 -9.950342 -9.950208 -9.948683 -9.901102 -9.884176 -9.881708 -9.878905 -9.877963 -9.876568 -0.934885 -0.911271 -0.730689 -0.714077 -0.661242 -0.620772 -0.615496 -0.613492 -0.548127 -0.503698 -0.489121 -0.450339 -0.427467 -0.401947 -0.392689 -0.384827 -0.374517 -0.365515 -0.349783 -0.345891 -0.341881 -0.334410 -0.326890 -0.315397 -0.308080 -0.307596 -0.306348 -0.289727 -0.286892 -0.266289 -0.251172 -0.218006 -0.189132 0.027893 0.062862 0.077098 0.094469 0.099786 0.105517 0.111099 0.120063 0.123927 0.133969 0.138726 0.142328 0.152128 0.159655 0.170524 0.171924 0.178421 0.182631 0.188546 0.191960 0.203250 0.205912 0.213914 0.221201 0.222072 0.229355 0.240813 0.245399 0.250486 0.261835 0.284315 0.286320 0.303469 0.310586 0.320053 0.331306 0.338676 0.355238 0.355901 0.380767 0.398536 0.402650 0.412784 0.419683 0.429048 0.455302 0.465218 0.483349 0.500339 0.517404 0.525994 0.534630 0.554361 0.585187 0.651022 0.689816 0.743824 0.778780 0.809718 0.828620 0.841013 0.892068 0.901882 0.926203 0.943164 0.980993 0.986332 1.005858 1.017564 1.039870 1.050495 1.075162 1.094048 1.107464 1.117995 1.135318 1.138970 1.145680 1.161291 1.169643 1.186639 1.204541 1.237957 1.250645 1.285126 1.313968 1.337176 1.372547 1.445412 1.742091 1.823617 22.433532 22.542826 22.600324 22.624438 22.640701 22.654791 22.669713 22.681436 22.701679 41.527480 41.607865</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.118047 29.117337 15.961413 15.960737 15.958618 15.956485 15.955613 15.956564 15.955653 15.955648 15.955775 2.446894 2.407114 1.471819 1.672610 1.467073 1.316458 1.472043 1.377137 1.491418 1.641421 1.413789 1.312916 1.281524 1.191859 1.124082 1.087262 1.208921 1.139619 1.083250 1.112148 1.048278 1.127288 1.054342 1.366547 1.264494 1.312218 1.556375 1.623464 1.430882 1.656430 1.927398 2.230223 2.303774 1.542283 1.840810 1.331676 1.288798 1.170341 1.328908 1.575388 1.084270 1.184608 1.204699 1.134668 1.044470 1.163670 1.311946 1.060549 1.228858 1.349999 1.186222 1.192493 1.125535 1.124417 1.240802 1.154091 1.268766 1.395808 1.554971 1.735761 1.474187 1.289611 1.539083 1.275447 1.483401 1.348864 1.497403 2.009434 1.479604 1.473536 1.305958 1.957314 2.128083 2.233286 2.575307 2.509362 2.119396 2.769796 1.972338 2.064405 2.096478 1.929749 2.103358 2.051729 2.048830 1.816178 1.992742 2.246270 1.979670 2.404918 2.355029 2.670981 2.922319 2.770820 3.063500 3.055176 3.101588 3.000996 2.977469 2.732109 2.871588 2.826819 2.872588 2.768266 2.645228 2.573825 2.674928 2.757889 2.662426 2.700873 2.695466 2.650351 2.657365 2.996308 2.869239 2.731421 2.890205 2.811216 2.851504 3.135830 2.834000 3.119967 4.913077 5.430950 57.419286 57.415744 57.407475 57.396101 57.373625 57.398330 57.400271 57.385674 57.382132 105.847062 105.842504</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.009459173905D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT737.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 17:56:58 2017</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.285216 -0.405019 -0.162155 0.347693 0.320879 -0.239738 -0.774390 -0.745574 -0.743966 -0.711633 -0.735722 0.256894 0.223165 0.221221 0.245643 0.216659 0.225214 0.229643 0.206880 0.216450 0.234580 0.215837 0.196743 0.227852 0.230089 0.239063 0.186725 0.225733 0.336449</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="39">-9.90110 -9.88418 -9.88171 -9.87890 -9.87796 -9.87657 -0.93489 -0.91127 -0.73069 -0.71408 -0.66124 -0.62077 -0.61550 -0.61349 -0.54813 -0.50370 -0.48912 -0.45034 -0.42747 -0.40195 -0.39269 -0.38483 -0.37452 -0.36552 -0.34978 -0.34589 -0.34188 -0.33441 -0.32689 -0.31540 -0.30808 -0.30760 -0.30635 -0.28973 -0.28689 -0.26629 -0.25117 -0.21801 -0.18913</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.02789 0.06286 0.07710 0.09447 0.09979 0.10552 0.11110 0.12006 0.12393 0.13397 0.13873 0.14233 0.15213 0.15965 0.17052 0.17192 0.17842 0.18263 0.18855 0.19196 0.20325 0.20591 0.21391 0.22120 0.22207 0.22935 0.24081 0.24540 0.25049 0.26183 0.28432 0.28632 0.30347 0.31059 0.32005 0.33131 0.33868 0.35524 0.35590 0.38077 0.39854 0.40265 0.41278 0.41968 0.42905 0.45530 0.46522 0.48335 0.50034 0.51740 0.52599 0.53463 0.55436 0.58519 0.65102 0.68982 0.74382 0.77878 0.80972 0.82862 0.84101 0.89207 0.90188 0.92620 0.94316 0.98099 0.98633 1.00586 1.01756 1.03987 1.05050 1.07516 1.09405 1.10746 1.11800 1.13532 1.13897 1.14568 1.16129 1.16964 1.18664 1.20454 1.23796 1.25065 1.28513 1.31397 1.33718 1.37255 1.44541 1.74209 1.82362 22.43353 22.54283 22.60032 22.62444 22.64070 22.65479 22.66971 22.68144 22.70168 41.52748 41.60787</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13245 0.85927 0.94528 0.94437 0.92452 1.11364 1.35123 0.17802 0.38525 0.47912 1.13235 0.85944 0.94556 0.92125 1.04195 1.15450 1.24046 0.25838 0.42304 0.45404 1.17431 0.81401 0.72417 0.58253 0.85353 0.86253 0.91239 0.04801 0.02844 0.13426 1.17456 0.81392 0.74695 0.46872 0.75766 0.82422 0.89350 -0.05762 0.02964 0.00512 1.17454 0.81390 0.74732 0.45932 0.77532 0.81458 0.89579 -0.04318 0.03108 -0.00491 1.17447 0.81395 0.73827 0.60390 0.84487 0.78568 0.90763 0.09568 0.06694 0.18627 1.17423 0.81430 0.72316 0.71222 0.90223 0.89710 0.91477 0.20785 0.19851 0.22096 1.17425 0.81424 0.72824 0.69390 0.90561 0.91746 0.88907 0.19924 0.22251 0.18345 1.17425 0.81424 0.72695 0.69045 0.90801 0.92714 0.87550 0.20858 0.24580 0.15712 1.17425 0.81426 0.72748 0.68053 0.90861 0.92796 0.87468 0.21368 0.22849 0.15521 1.17425 0.81424 0.72761 0.69886 0.90173 0.91810 0.89173 0.18929 0.22228 0.18791 0.51356 0.24738 0.51654 0.27575 0.51221 0.27023 0.50823 0.24415 0.51093 0.27559 0.51040 0.26407 0.50936 0.26417 0.50938 0.28849 0.51030 0.27836 0.50897 0.25891 0.51255 0.27504 0.50978 0.29415 0.50861 0.26376 0.51145 0.25941 0.50897 0.25710 0.50953 0.30317 0.51013 0.26571 0.49019 0.17458</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.313148 -0.430968 -0.134173 0.343317 0.336243 -0.217673 -0.765321 -0.727971 -0.728047 -0.705146 -0.725988 0.239054 0.207704 0.217569 0.247615 0.213485 0.225523 0.226465 0.202134 0.211336 0.232126 0.212404 0.196066 0.227633 0.229137 0.233927 0.187304 0.224160 0.335232</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91814614e-01 2.81961398e-01 4.23539724e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4875 0.7167 1.0765</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3821</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9623 2.4272 2.2939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9509 -6.9214 -0.0295 0.9623 2.4272 2.2939</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.0703 -3.7192 -1.9034 3.5700 7.5092 2.1199 1.2882 1.0865 3.7690 5.3776</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1156.1309 -761.3076 -437.2819 46.5512 13.7727 19.4884 7.0799 5.5284 1.9510 -298.5580 -286.3955 -200.6328 6.8436 8.9709 2.7822</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">-503.5375283</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.403E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.36E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.167817,-5.1458905,-0.0219265,0.7154554,1.804571,1.7054409</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1918146 0.2819614 0.4235397</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.04700708"
                        y3="-1.38817273"
                        z3="-0.00564586">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024573 -0.000075101 -0.000146843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000447065 -0.000258686 0.000027364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000040991 -0.000469379 -0.000023960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000253364 0.000235484 0.000044048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000355152 0.000406607 0.000076940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000115555 -0.000167707 0.000054244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000084084 -0.000058695 0.000052419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000146681 0.000178677 0.000223476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000096921 0.000173999 -0.000287622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000115212 0.000093405 0.000136704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000271086 0.000191605 -0.000166016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000137987 0.000092715 0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003288 0.000046408 -0.000081625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000032235 0.000023786 0.000017716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016520 0.000031892 -0.000024943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020231 0.000024103 -0.000024243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000029294 -0.000065889 -0.000061444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000790 -0.000070703 -0.000071315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000046096 -0.000044673 -0.000024439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020775 -0.000033610 0.000091833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012315 -0.000022040 0.000028230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006270 -0.000018221 0.000095982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012953 -0.000026954 -0.000047209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000045001 -0.000065261 0.000017994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000030884 -0.000044945 -0.000076766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008290 -0.000068183 0.000048400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000058881 -0.000032081 0.000029730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000037779 -0.000080267 0.000084408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000259093 0.000103714 0.000004134</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.42633679"
                        y3="2.03438094"
                        z3="-0.21543829"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.72134267"
                        y3="0.8910486"
                        z3="-0.30098173"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.218849"
                        y3="-0.56335756"
                        z3="-0.03490159"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.26096025"
                        y3="-0.5098777"
                        z3="0.04141568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67470757"
                        y3="0.90847575"
                        z3="0.34922963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63810039"
                        y3="2.03267902"
                        z3="0.16499474"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.08841806"
                        y3="-1.11498299"
                        z3="-1.17706077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91561762"
                        y3="-0.75040849"
                        z3="1.33043344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96693657"
                        y3="-0.57758099"
                        z3="-1.32786041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16063391"
                        y3="-1.0431507"
                        z3="1.16952944"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.55364957"
                        y3="0.99843388"
                        z3="-1.39191524"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5858423"
                        y3="1.03097656"
                        z3="1.4521958"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.81046327"
                        y3="1.99928467"
                        z3="1.25611145"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1703335"
                        y3="3.00342878"
                        z3="-0.07513373"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.62206792"
                        y3="1.99283507"
                        z3="-0.33803519"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.54272226"
                        y3="-1.06230559"
                        z3="-2.1350253"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34924172"
                        y3="-2.17088987"
                        z3="-0.9862443"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.02732619"
                        y3="-0.53739599"
                        z3="-1.27073527"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.90827094"
                        y3="-0.26439956"
                        z3="1.34495318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.05196588"
                        y3="-1.8292417"
                        z3="1.51959446"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3102837"
                        y3="-0.33387023"
                        z3="2.15506228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.94397801"
                        y3="-0.06082323"
                        z3="-1.31000463"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13462043"
                        y3="-1.63682704"
                        z3="-1.58923792"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.35332956"
                        y3="-0.1119104"
                        z3="-2.11691264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48531192"
                        y3="-2.0746252"
                        z3="0.9477913"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.06744753"
                        y3="-0.41703851"
                        z3="1.28464787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.61268932"
                        y3="-1.0542654"
                        z3="2.12809843"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31405146"
                        y3="2.08638062"
                        z3="0.22067518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" 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 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.04701"
                        y3="-1.38817"
                        z3="-0.00565"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.42634"
                        y3="2.03438"
                        z3="-0.21544"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.72134"
                        y3="0.89105"
                        z3="-0.30098"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.21885"
                        y3="-0.56336"
                        z3="-0.0349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.26096"
                        y3="-0.50988"
                        z3="0.04142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67471"
                        y3="0.90848"
                        z3="0.34923"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6381"
                        y3="2.03268"
                        z3="0.1650"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.08842"
                        y3="-1.11498"
                        z3="-1.17706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91562"
                        y3="-0.75041"
                        z3="1.33043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96694"
                        y3="-0.57758"
                        z3="-1.32786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16063"
                        y3="-1.04315"
                        z3="1.16953"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.55365"
                        y3="0.99843"
                        z3="-1.39192"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.58584"
                        y3="1.03098"
                        z3="1.4522"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.81046"
                        y3="1.99929"
                        z3="1.25611"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.17033"
                        y3="3.00343"
                        z3="-0.07513"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.62207"
                        y3="1.99284"
                        z3="-0.33804"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.54272"
                        y3="-1.06231"
                        z3="-2.13503"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34924"
                        y3="-2.17089"
                        z3="-0.98624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.02733"
                        y3="-0.5374"
                        z3="-1.27074"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.90827"
                        y3="-0.2644"
                        z3="1.34495"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.05197"
                        y3="-1.82924"
                        z3="1.51959"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.31028"
                        y3="-0.33387"
                        z3="2.15506"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.94398"
                        y3="-0.06082"
                        z3="-1.31001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13462"
                        y3="-1.63683"
                        z3="-1.58924"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.35333"
                        y3="-0.11191"
                        z3="-2.11691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48531"
                        y3="-2.07463"
                        z3="0.94779"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.06745"
                        y3="-0.41704"
                        z3="1.28465"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.61269"
                        y3="-1.05427"
                        z3="2.1281"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31405"
                        y3="2.08638"
                        z3="0.22068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" 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 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9150.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=000034732-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=3GB</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">000034732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000478 0.000140 0.032409 0.006397</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">-8.884602e-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">713.9349780976</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.047007"
                                 y3="-1.388173"
                                 z3="-0.005646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.426337"
                                 y3="2.034381"
                                 z3="-0.215438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.721343"
                                 y3="0.891049"
                                 z3="-0.300982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.218849"
                                 y3="-0.563358"
                                 z3="-0.034902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.26096"
                                 y3="-0.509878"
                                 z3="0.041416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.674708"
                                 y3="0.908476"
                                 z3="0.34923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6381"
                                 y3="2.032679"
                                 z3="0.164995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.088418"
                                 y3="-1.114983"
                                 z3="-1.177061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.915618"
                                 y3="-0.750408"
                                 z3="1.330433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.966937"
                                 y3="-0.577581"
                                 z3="-1.32786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.160634"
                                 y3="-1.043151"
                                 z3="1.169529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.55365"
                                 y3="0.998434"
                                 z3="-1.391915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.585842"
                                 y3="1.030977"
                                 z3="1.452196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.810463"
                                 y3="1.999285"
                                 z3="1.256111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.170333"
                                 y3="3.003429"
                                 z3="-0.075134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.622068"
                                 y3="1.992835"
                                 z3="-0.338035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.542722"
                                 y3="-1.062306"
                                 z3="-2.135025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.349242"
                                 y3="-2.17089"
                                 z3="-0.986244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.027326"
                                 y3="-0.537396"
                                 z3="-1.270735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.908271"
                                 y3="-0.2644"
                                 z3="1.344953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.051966"
                                 y3="-1.829242"
                                 z3="1.519594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.310284"
                                 y3="-0.33387"
                                 z3="2.155062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.943978"
                                 y3="-0.060823"
                                 z3="-1.310005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.13462"
                                 y3="-1.636827"
                                 z3="-1.589238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.35333"
                                 y3="-0.11191"
                                 z3="-2.116913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.485312"
                                 y3="-2.074625"
                                 z3="0.947791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.067448"
                                 y3="-0.417039"
                                 z3="1.284648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.612689"
                                 y3="-1.054265"
                                 z3="2.128098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.314051"
                                 y3="2.086381"
                                 z3="0.220675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.696003 0.000000 2.423311 2.434554 0.000000 1.511148 3.711853 1.560003 0.000000 1.499099 2.562533 2.451399 2.481559 0.000000 2.407186 1.466785 1.540142 2.428870 1.565302 0.000000 3.817189 3.087962 1.536521 2.637260 3.858033 2.578150 0.000000 2.450895 4.816297 2.580809 1.537845 3.615131 3.749509 3.451330 0.000000 2.458404 4.616647 2.604264 1.544220 3.436578 3.228691 3.029989 2.539744 0.000000 2.468084 2.889996 3.230821 3.438194 1.542045 2.586668 4.694504 4.093586 4.708569 0.000000 2.442846 3.453770 3.769526 3.619635 1.538321 2.586448 4.990010 4.854491 4.089917 2.547788 0.000000 2.824610 2.525398 1.108958 2.173285 2.760843 2.132731 2.160940 2.620726 3.510639 2.973430 4.253987 0.000000 2.875401 2.119966 2.191334 2.830243 2.195522 1.113300 2.757936 4.320857 3.073347 3.496226 2.619519 3.064061 0.000000 4.064123 3.555779 2.199752 2.929823 4.147894 2.861533 1.105151 3.961849 2.752706 5.252228 5.003351 3.097309 2.591978 0.000000 4.557731 2.775146 2.171347 3.567344 4.274119 2.823666 1.104003 4.361014 4.077053 4.922948 5.386960 2.476735 3.050812 1.786137 0.000000 4.320377 4.050474 2.197285 2.931729 4.635241 3.537923 1.105812 3.263017 3.287589 5.352173 5.862098 2.525440 3.797471 1.788867 1.788282 0.000000 2.677253 4.699957 2.802494 2.182741 3.592034 3.869432 3.857217 1.103745 3.499390 3.633756 4.963395 2.403565 4.666988 4.576552 4.572967 3.705138 0.000000 2.704853 5.703810 3.534842 2.183346 4.104705 4.517772 4.416001 1.104255 2.751870 4.613538 5.124269 3.665151 4.981231 4.765375 5.384564 4.222702 1.788611 0.000000 3.431588 5.250029 2.880700 2.190558 4.484629 4.291840 3.255235 1.106314 2.836784 4.994751 5.755485 2.914195 4.788437 3.781594 4.173167 2.726946 1.796267 1.791378 0.000000 3.438117 5.148596 2.970996 2.201709 4.375152 3.899339 2.877882 2.784996 1.105339 5.568632 5.131376 3.824845 3.728046 2.517408 3.964314 2.830101 3.822516 3.062956 2.632589 0.000000 2.631841 5.480557 3.533417 2.170945 3.860209 4.037277 4.113473 2.789882 1.103746 5.081951 4.299591 4.326383 3.891456 3.845174 5.164798 4.287665 3.768788 2.546433 3.225853 1.792342 0.000000 2.760879 4.326312 2.807032 2.203853 3.333133 2.957135 3.109403 3.509797 1.104512 4.788561 3.677176 3.863751 2.439697 2.549883 4.016332 3.653747 4.357694 3.784426 3.837413 1.792949 1.786071 0.000000 3.443204 2.809126 3.919026 4.382643 2.204663 2.973582 5.249173 5.143339 5.573429 1.105426 2.779692 3.655426 3.792438 5.782189 5.276562 6.011914 4.670557 5.707485 5.990420 6.429546 6.007778 5.493632 0.000000 2.632056 3.983310 4.025703 3.848902 2.166178 3.516755 5.547614 4.275074 5.070961 1.103829 2.822042 3.769659 4.331999 6.072973 5.894676 6.112776 3.761755 4.555639 5.287332 5.993645 5.218176 5.252127 1.793550 0.000000 2.791554 2.868362 2.933905 3.339862 2.196655 2.753829 4.330707 3.706090 4.793526 1.102709 3.509936 2.322727 3.825411 5.083702 4.499230 4.837163 3.048065 4.384843 4.481875 5.492633 5.269673 5.039234 1.784341 1.792826 0.000000 2.706583 4.399825 4.542829 4.119517 2.183801 3.540544 5.872414 5.133704 4.611740 2.772804 1.103867 4.914591 3.675211 5.928363 6.340091 6.654541 5.172388 5.207943 6.137924 5.703104 4.579745 4.346755 3.059970 2.598301 3.811305 0.000000 3.425058 3.309526 4.310482 4.487200 2.194913 2.890882 5.421893 5.755874 4.994415 2.839383 1.107962 4.720159 2.878053 5.443662 5.613145 6.388363 5.776175 6.129721 6.609897 5.977972 5.315818 4.464199 2.621900 3.258416 3.821246 1.788839 0.000000 2.667530 3.881575 3.890036 3.596827 2.185020 2.810077 4.893938 4.962455 3.630089 3.506617 1.104184 4.614877 2.420639 4.669315 5.391134 5.770598 5.303857 5.161674 5.774856 4.655779 3.794807 3.010559 3.818352 3.798734 4.356078 1.787660 1.798274 0.000000 4.154905 0.990421 3.303719 4.423553 2.807436 2.022729 3.952908 5.619976 5.212392 3.100829 3.273810 3.465225 2.370069 4.253390 3.615164 4.968519 5.508017 6.428632 6.135048 5.836336 6.006779 4.768152 2.711139 4.143701 3.349595 4.227529 2.822544 3.740833 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.065289"
                                 y3="-1.391559"
                                 z3="0.020126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.407101"
                                 y3="2.047843"
                                 z3="0.194748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.726099"
                                 y3="0.880358"
                                 z3="0.310884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.209639"
                                 y3="-0.58123"
                                 z3="0.058773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.268382"
                                 y3="-0.499623"
                                 z3="-0.045566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.662346"
                                 y3="0.910041"
                                 z3="-0.354982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.661147"
                                 y3="2.008578"
                                 z3="-0.151392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.060013"
                                 y3="-1.136098"
                                 z3="1.213742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.91932"
                                 y3="-0.784345"
                                 z3="-1.297588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.990266"
                                 y3="-0.551111"
                                 z3="1.316101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.161588"
                                 y3="-1.029132"
                                 z3="-1.180571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.547552"
                                 y3="0.996098"
                                 z3="1.399237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.559817"
                                 y3="1.025005"
                                 z3="-1.457574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.845224"
                                 y3="1.966768"
                                 z3="-1.240303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.202025"
                                 y3="2.986054"
                                 z3="0.077891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.638938"
                                 y3="1.960362"
                                 z3="0.362826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.504354"
                                 y3="-1.071489"
                                 z3="2.165227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.310684"
                                 y3="-2.196048"
                                 z3="1.031944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.004454"
                                 y3="-0.568829"
                                 z3="1.314572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.917639"
                                 y3="-0.309904"
                                 z3="-1.303814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.045247"
                                 y3="-1.865775"
                                 z3="-1.478989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.328053"
                                 y3="-0.365726"
                                 z3="-2.13132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.960993"
                                 y3="-0.02324"
                                 z3="1.284346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.173109"
                                 y3="-1.606794"
                                 z3="1.581692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.380107"
                                 y3="-0.087899"
                                 z3="2.109265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.500643"
                                 y3="-2.05547"
                                 z3="-0.956532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.059749"
                                 y3="-0.393299"
                                 z3="-1.309427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.603192"
                                 y3="-1.052212"
                                 z3="-2.132875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.289253"
                                 y3="2.1075"
                                 z3="-0.251553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-6-7(10)9(4,5)11-8(6,2)3/h6-7,10H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,3,6,4,5,2,1/E:(2,3)(4,5)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s4;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3655602 0.9870836 0.7793314</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5132 LenP2D= 17935.</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= 146 RedAO= T EigKep= 2.53D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 145 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">-503.216325613490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.307130361411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090804747921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.523825715867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216695354456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.533262672390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009436956524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537092726932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003830054542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537263914077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171187145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537268996603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005082526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522123800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253127196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522512628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000388829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522480610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522541693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522543838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522543987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522544001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.537522544003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-503.537522544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.009459336108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.601978619644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.835601853918e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84556 IEndB=       84556 NGot=   402653184 MDV=   344986083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986083 LenY=   344964326</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=  10731 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652744 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=59179152.</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= 10731 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 9.54D+01 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.56D+01 7.77D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.93D-02 1.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 5.19D-06 1.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.70D-10 1.59D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 6.29D-15 1.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 387 with 90 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 102.30 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">116.542 0.050 97.432 0.493 0.492 92.923</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">171.990 -3.105 156.816 1.035 2.785 149.336</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">PT1167.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 18:02:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.76444 -18.74123 -9.95034 -9.95021 -9.94868 -9.90110 -9.88418 -9.88171 -9.87891 -9.87796 -9.87657 -0.93488 -0.91127 -0.73069 -0.71408 -0.66124 -0.62077 -0.61550 -0.61349 -0.54813 -0.50370 -0.48912 -0.45034 -0.42747 -0.40195 -0.39269 -0.38483 -0.37452 -0.36552 -0.34978 -0.34589 -0.34188 -0.33441 -0.32689 -0.31540 -0.30808 -0.30760 -0.30635 -0.28973 -0.28689 -0.26629 -0.25117 -0.21801 -0.18913</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.02789 0.06286 0.07710 0.09447 0.09979 0.10552 0.11110 0.12006 0.12393 0.13397 0.13872 0.14233 0.15213 0.15965 0.17052 0.17192 0.17842 0.18263 0.18854 0.19196 0.20325 0.20591 0.21391 0.22120 0.22207 0.22935 0.24081 0.24540 0.25048 0.26183 0.28431 0.28632 0.30347 0.31058 0.32005 0.33130 0.33868 0.35524 0.35590 0.38077 0.39854 0.40265 0.41278 0.41968 0.42905 0.45530 0.46521 0.48335 0.50034 0.51743 0.52599 0.53465 0.55436 0.58518 0.65102 0.68981 0.74382 0.77878 0.80972 0.82862 0.84101 0.89207 0.90188 0.92620 0.94316 0.98100 0.98633 1.00586 1.01756 1.03987 1.05049 1.07516 1.09405 1.10746 1.11800 1.13532 1.13897 1.14568 1.16129 1.16964 1.18664 1.20454 1.23795 1.25065 1.28512 1.31397 1.33718 1.37254 1.44541 1.74209 1.82362 22.43353 22.54283 22.60032 22.62444 22.64070 22.65479 22.66971 22.68144 22.70168 41.52748 41.60786</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.313142 -0.430968 -0.134186 0.343279 0.336369 -0.217675 -0.765319 -0.727954 -0.728079 -0.705199 -0.726020 0.239054 0.207682 0.217570 0.247622 0.213485 0.225525 0.226464 0.202131 0.211342 0.232134 0.212407 0.196073 0.227643 0.229141 0.233925 0.187302 0.224163 0.335231</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.313142 -0.095737 0.104868 0.343279 0.336369 -0.009993 -0.086642 -0.073832 -0.072196 -0.052343 -0.080630</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.83785262e-01 2.81667497e-01 -4.27287850e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.16541564e+02 5.02451466e-02 9.74323850e+01 4.93307858e-01 4.91785880e-01 9.29227915e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0005 0.0006 0.0007 8.8501 16.5883 22.1045 44.0972 92.9325 173.2219</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">43.9503 92.9047 173.2192 186.1318 201.0493 210.2286 222.7602 236.5289 242.8724 265.8806 274.3708 287.7543 291.4223 317.7361 345.5808 372.8287 391.4766 478.6732 505.1574 523.7994 540.7157 566.9297 729.3627 767.1140 806.0543 881.9980 894.5769 917.6422 920.8730 947.0648 977.3158 982.0060 985.5002 1020.2043 1042.3016 1082.1428 1100.8037 1130.7363 1165.2221 1175.9371 1197.3163 1230.6770 1246.2769 1271.6172 1297.4206 1316.4996 1342.2526 1371.6087 1374.7395 1382.3810 1386.1473 1390.9927 1397.4518 1447.2069 1451.7719 1458.8954 1462.5740 1467.3520 1472.3617 1476.0496 1477.6073 1482.6785 1488.7187 2941.8930 2972.4144 2980.2692 2981.1764 2985.7508 2990.7447 2992.4380 3066.8563 3072.8527 3076.0823 3081.8758 3085.2838 3086.0410 3090.8995 3092.3980 3094.7528 3102.9969 3560.3432</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.3971 3.3726 1.0501 1.1271 1.5753 1.2127 1.9864 1.5260 1.7582 1.8813 1.4413 1.7534 1.3351 2.6738 2.5878 2.7424 3.4063 3.2191 2.7064 3.4646 3.2712 4.2879 3.3605 3.4505 2.4888 3.0761 2.1126 1.5107 1.4804 1.9567 1.6514 1.3088 1.3945 3.2087 1.6178 1.8436 1.7557 2.2586 2.0498 2.3570 2.4882 1.7612 2.5900 2.7783 1.5514 1.5985 1.4116 1.2685 1.2399 1.3183 1.2951 1.2114 1.2844 1.0499 1.0508 1.0522 1.0499 1.0557 1.0618 1.0559 1.0497 1.0563 1.0527 1.0836 1.0377 1.0355 1.0360 1.0370 1.0367 1.0814 1.0963 1.0991 1.0987 1.0990 1.0981 1.0993 1.0999 1.1002 1.0995 1.1002 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0039 0.0172 0.0186 0.0230 0.0375 0.0316 0.0581 0.0503 0.0611 0.0784 0.0639 0.0855 0.0668 0.1590 0.1821 0.2246 0.3076 0.4346 0.4069 0.5601 0.5635 0.8120 1.0533 1.1963 0.9527 1.4099 0.9961 0.7495 0.7397 1.0340 0.9293 0.7436 0.7979 1.9677 1.0355 1.2720 1.2535 1.7014 1.6397 1.9204 2.1016 1.5716 2.3702 2.6469 1.5386 1.6323 1.4984 1.4061 1.3807 1.4843 1.4661 1.3810 1.4778 1.2956 1.3048 1.3195 1.3232 1.3392 1.3562 1.3554 1.3503 1.3682 1.3746 5.5254 5.4018 5.4190 5.4250 5.4468 5.4632 5.7055 6.0755 6.1147 6.1254 6.1498 6.1588 6.1683 6.1909 6.1987 6.2043 6.2412 7.9634</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.6290 0.2928 2.3235 0.1823 1.9531 0.6214 0.3101 6.8379 2.0798 1.8343 1.2583 45.1787 89.8236 2.2038 2.9240 1.3330 10.8719 7.2742 6.7602 1.3861 0.7793 0.9834 5.6738 1.3508 3.5521 48.0865 24.3908 1.4620 0.8217 50.8320 2.4587 3.6412 1.5480 102.1701 5.6081 3.2950 31.6047 43.1870 5.3426 15.8657 7.9081 15.2783 28.8647 10.2518 24.9945 1.3726 4.5851 10.5333 48.2934 6.3204 10.3356 41.5588 1.1114 0.7060 2.7066 4.7632 6.5463 4.3016 18.1746 7.6422 9.9870 11.1849 12.7255 36.7977 30.3372 22.1995 21.5087 41.1145 15.6642 20.4421 22.0135 29.3675 6.3942 58.2755 22.6857 40.2066 12.7995 39.9173 40.6479 34.2741 3.1794</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.01 0.01 0.23 0.02 0.00 0.07 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 0.02 -0.01 0.02 0.14 0.03 -0.09 -0.17 -0.04 -0.08 -0.17 0.03 -0.09 0.15 -0.05 -0.10 0.01 -0.02 0.02 -0.01 0.05 0.03 0.02 -0.01 0.02 0.02 0.00 0.01 0.01 -0.01 0.02 0.26 0.08 -0.02 0.10 0.02 -0.08 0.16 0.02 -0.24 -0.16 -0.05 -0.20 -0.20 -0.04 -0.07 -0.25 -0.05 -0.02 -0.20 -0.02 -0.23 -0.15 0.04 -0.06 -0.29 0.10 -0.04 0.12 -0.04 -0.10 0.17 -0.05 -0.26 0.28 -0.09 -0.03 0.00 0.01 0.10 0.00 0.02 -0.03 0.01 -0.02 0.24 0.03 0.03 -0.07 0.00 0.01 0.01 0.00 0.01 -0.02 -0.03 0.04 0.05 0.00 -0.02 -0.25 -0.07 0.06 0.10 0.07 -0.08 0.06 -0.04 -0.08 -0.05 0.04 0.05 -0.08 0.11 0.12 -0.06 -0.13 0.14 0.06 -0.13 -0.11 -0.27 0.05 0.01 -0.27 0.06 0.00 -0.37 -0.14 0.10 0.06 -0.05 0.05 0.16 -0.08 0.08 0.14 0.07 -0.08 0.08 0.08 -0.09 0.14 0.10 -0.14 0.01 -0.06 -0.12 -0.05 0.00 -0.10 -0.10 -0.08 -0.09 -0.01 0.04 0.04 -0.15 0.05 0.06 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">158.13068</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1321.61238 1828.35694 2315.75584</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99922 0.0394 0.00156 -0.03938 0.99916 -0.01114 -0.002 0.01107 0.99994</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.36556 0.98708 0.77933</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.253889</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.215801</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-503.283633</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-503.270126</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-503.269182</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-503.321722</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">167.794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">52.101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">110.579</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.084</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.105</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">166.016</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">46.140</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">39.391</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.073</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.266</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.123</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.042</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.937</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.829</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.782</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.623</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.696</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.687</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.466</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.322</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.528</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.488</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.995</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.297</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.714</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.510</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.892979</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.174257</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.927775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.649207</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000034732</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4671 0.7159 -1.0861</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9617 -75.7671 -68.7998</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0819 2.4825 -2.2837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8812 -6.9242 0.0431 -1.0819 2.4825 -2.2837</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.3395 -2.7336 0.3929 -3.5095 7.7794 -2.6744 -1.2251 1.5269 -4.4110 5.4294</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1158.5769 -760.5564 -437.0730 -43.1833 10.3413 -17.6601 -6.6232 0.8228 -1.0851 -298.2680 -286.1983 -200.3959 -7.1232 7.9823 -1.9316</array>
                  </list>
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