<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9415"
                        y3="-1.2084"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3173"
                        y3="0.1300"
                        z3="1.2113"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3174"
                        y3="0.1294"
                        z3="-1.2113"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1286"
                        y3="1.5863"
                        z3="0.7700"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1287"
                        y3="1.5859"
                        z3="-0.7708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0057"
                        y3="-0.6455"
                        z3="1.2867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0058"
                        y3="-0.6460"
                        z3="-1.2864"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0235"
                        y3="-0.4053"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8456"
                        y3="-0.5264"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9169"
                        y3="0.0364"
                        z3="2.1193"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9170"
                        y3="0.0353"
                        z3="-2.1192"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7855"
                        y3="2.0303"
                        z3="1.1782"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9678"
                        y3="2.1962"
                        z3="1.1271"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.9680"
                        y3="2.1956"
                        z3="-1.1281"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7853"
                        y3="2.0299"
                        z3="-1.1793"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7891"
                        y3="-1.7068"
                        z3="1.4641"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5992"
                        y3="-0.2934"
                        z3="2.1382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5992"
                        y3="-0.2941"
                        z3="-2.1381"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7893"
                        y3="-1.7075"
                        z3="-1.4634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3624"
                        y3="0.4413"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6329"
                        y3="-1.2890"
                        z3="0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</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/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/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-21100.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=000143293.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">000143293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 4 6 8 10 5 7 8 11 5 12 13 14 15 9 16 17 9 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.2197 1.5334 1.5354 1.5008 1.0921 1.5333 1.5355 1.5007 1.0921 1.5408 1.0951 1.0972 1.0972 1.0952 1.5411 1.0976 1.096 1.541 1.0961 1.0977 1.0971 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 4 6 6 8 5 5 5 7 7 8 2 2 2 5 5 12 3 3 3 4 4 14 2 2 2 9 9 16 3 3 3 9 9 18 1 1 2 6 6 6 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 8 10 8 10 10 7 8 11 8 11 11 5 12 13 12 13 13 4 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 2 3 3 7 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">112.8175 99.4624 112.8451 105.3638 112.8897 112.4623 112.8106 99.4657 112.8457 105.3684 112.8897 112.4613 106.7111 112.3646 109.8863 111.8943 109.0002 106.9626 106.7108 109.8866 112.3743 108.9993 111.8909 106.9571 112.9285 109.0427 110.0287 108.4943 109.1872 106.9729 112.9297 110.0242 109.0413 109.1937 108.4907 106.9746 126.0827 126.0726 107.6374 113.2022 108.9694 109.7274 108.9677 109.7307 105.9825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 6 6 10 10 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 4 14 15 4 14 15 4 14 15 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 3 14 15 3 14 15 3 14 15 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">85.9418 -37.051 -156.0185 -25.2521 -148.2449 92.7876 -144.6276 92.3796 -26.5879 -51.2098 -171.898 71.0678 56.2819 -64.4064 178.5595 179.3825 58.6942 -58.3399 -141.1891 43.8021 101.8417 -73.167 -21.5314 163.4598 -85.9411 156.0204 37.0534 25.2574 -92.7811 148.2519 144.6339 26.5954 -92.3716 51.2242 -71.0593 171.9077 -56.2708 -178.5544 64.4127 -179.3733 58.3431 -58.6898 141.1861 -43.8045 -101.8494 73.16 21.5262 -163.4644 -0.0021 118.6175 -123.2976 123.2836 -118.0968 -0.0119 -118.622 -0.0024 118.0825 -42.4232 78.9952 -165.374 78.577 -160.0045 -44.3738 -165.1711 -43.7526 71.8781 42.4146 -79.0049 165.3635 165.1623 43.7428 -71.8888 -78.5823 159.9983 44.3667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3081 NPrTT= 15450 LenC2= 3052 LenP2D= 11523.</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= 114 RedAO= T EigKep= 9.79D-04 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 126</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="57">0.00387 0.00432 0.00914 0.01016 0.01938 0.02304 0.03069 0.03496 0.03856 0.04108 0.04231 0.04451 0.04874 0.04954 0.05010 0.05323 0.05392 0.05522 0.06805 0.06971 0.07180 0.07264 0.07587 0.07677 0.08063 0.08257 0.09200 0.09223 0.10061 0.10249 0.12093 0.14730 0.16385 0.17880 0.22963 0.24932 0.26384 0.26625 0.27060 0.27147 0.27546 0.29770 0.30211 0.31041 0.33853 0.33941 0.33971 0.33997 0.34026 0.34124 0.34144 0.34223 0.34229 0.34420 0.34570 0.34798 0.92582</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.08066406D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074889 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000178 0.00000173</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.37068 2.94184 2.96323 2.89720 2.08355 2.94184 2.96324 2.89720 2.08355 2.98652 2.08800 2.08702 2.08702 2.08800 2.93481 2.09358 2.09250 2.93480 2.09250 2.09358 2.09213 2.09143 1.95595 1.78795 1.99028 1.83759 1.92457 1.95804 1.95595 1.78795 1.99028 1.83758 1.92457 1.95804 1.84429 1.94535 1.92252 1.95251 1.92782 1.87222 1.84429 1.92251 1.94534 1.92783 1.95252 1.87222 1.94369 1.89651 1.90786 1.92254 1.92208 1.86945 1.94368 1.90787 1.89651 1.92208 1.92254 1.86945 2.23085 2.23086 1.82055 1.96289 1.90394 1.91793 1.90393 1.91794 1.85390 1.51447 -0.61021 -2.68630 -0.44696 -2.57163 1.63547 -2.56674 1.59177 -0.48432 -0.87833 -2.99905 1.24944 1.05197 -1.06875 -3.10344 -3.11560 1.04687 -0.98782 -2.43985 0.74543 1.79550 -1.30240 -0.29812 2.88716 -1.51449 2.68627 0.61019 0.44693 -1.63550 2.57161 2.56671 0.48429 -1.59179 0.87830 -1.24947 2.99902 -1.05199 3.10342 1.06872 3.11557 0.98780 -1.04690 2.43987 -0.74542 -1.79549 1.30242 0.29813 -2.88715 0.00002 2.07893 -2.12003 2.12007 -2.08420 0.00002 -2.07889 0.00002 2.08425 -0.81744 1.29733 -2.95998 1.28806 -2.88036 -0.85448 -2.93695 -0.82218 1.20369 0.81745 -1.29732 2.95999 2.93697 0.82220 -1.20368 -1.28805 2.88037 0.85449</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00042 -0.00010 -0.00019 -0.00011 -0.00006 -0.00010 -0.00019 -0.00011 -0.00006 0.00011 -0.00006 0.00004 0.00004 -0.00006 -0.00006 0.00004 -0.00010 -0.00006 -0.00010 0.00004 0.00010 -0.00005 -0.00003 0.00002 0.00000 -0.00006 0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00006 0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00004 -0.00004 0.00009 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00008 0.00004 0.00006 0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00010 0.00002 -0.00005 0.00002 -0.00006 -0.00001 0.00001 0.00003 -0.00008 -0.00006 -0.00004 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00003 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00010 -0.00002 0.00005 -0.00002 0.00006 0.00000 -0.00003 -0.00006 0.00006 0.00004 0.00000 0.00003 0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00003 0.00005 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">-0.00011 0.00023 -0.00047 0.00004 -0.00005 0.00023 -0.00047 0.00004 -0.00005 -0.00021 0.00000 0.00003 0.00003 0.00000 0.00020 0.00001 -0.00001 0.00020 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00005 -0.00027 -0.00004 0.00043 -0.00015 -0.00004 0.00005 -0.00027 -0.00004 0.00043 -0.00015 0.00005 0.00013 -0.00009 0.00013 -0.00001 -0.00020 0.00005 -0.00009 0.00013 -0.00001 0.00013 -0.00020 0.00008 0.00018 0.00014 -0.00007 -0.00022 -0.00012 0.00008 0.00014 0.00018 -0.00022 -0.00007 -0.00012 -0.00002 -0.00002 0.00007 0.00031 0.00000 -0.00016 0.00000 -0.00016 0.00000 0.00013 -0.00013 0.00009 0.00017 -0.00010 0.00013 0.00046 0.00019 0.00042 -0.00046 -0.00055 -0.00059 -0.00044 -0.00053 -0.00057 -0.00041 -0.00050 -0.00054 0.00075 -0.00029 0.00079 -0.00025 0.00038 -0.00066 -0.00013 -0.00009 0.00014 -0.00016 -0.00013 0.00010 -0.00045 -0.00042 -0.00019 0.00046 0.00059 0.00055 0.00044 0.00057 0.00053 0.00041 0.00054 0.00050 -0.00075 0.00029 -0.00079 0.00025 -0.00038 0.00066 0.00000 -0.00009 -0.00027 0.00026 0.00018 0.00000 0.00009 0.00000 -0.00018 0.00085 0.00105 0.00096 0.00110 0.00129 0.00120 0.00077 0.00097 0.00088 -0.00085 -0.00105 -0.00096 -0.00078 -0.00098 -0.00088 -0.00110 -0.00129 -0.00120</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00035 -0.00065 0.00001 -0.00047 -0.00019 -0.00065 0.00001 -0.00047 -0.00019 0.00051 -0.00017 0.00004 0.00004 -0.00017 -0.00033 0.00010 -0.00030 -0.00033 -0.00030 0.00010 0.00029 -0.00015 -0.00044 0.00039 0.00044 -0.00083 -0.00034 0.00074 -0.00044 0.00039 0.00044 -0.00082 -0.00034 0.00074 0.00003 0.00072 -0.00023 0.00015 -0.00019 -0.00047 0.00003 -0.00023 0.00072 -0.00019 0.00014 -0.00048 -0.00026 -0.00036 -0.00062 0.00074 0.00036 0.00014 -0.00025 -0.00062 -0.00036 0.00036 0.00073 0.00014 -0.00032 -0.00033 0.00061 0.00017 0.00058 -0.00047 0.00058 -0.00048 -0.00040 0.00000 -0.00061 -0.00032 0.00093 0.00032 0.00060 -0.00047 -0.00108 -0.00080 0.00029 -0.00022 0.00015 0.00011 -0.00040 -0.00002 0.00032 -0.00019 0.00019 -0.00250 -0.00143 -0.00185 -0.00079 -0.00133 -0.00027 -0.00001 0.00032 0.00060 -0.00093 -0.00060 -0.00032 0.00047 0.00080 0.00108 -0.00029 -0.00015 0.00023 -0.00011 0.00003 0.00041 -0.00032 -0.00018 0.00020 0.00250 0.00143 0.00185 0.00079 0.00133 0.00027 0.00000 -0.00035 -0.00099 0.00099 0.00063 0.00000 0.00036 0.00000 -0.00063 -0.00073 0.00052 0.00011 -0.00085 0.00040 -0.00001 -0.00002 0.00124 0.00082 0.00072 -0.00053 -0.00012 0.00001 -0.00124 -0.00083 0.00085 -0.00040 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00046 -0.00042 -0.00046 -0.00044 -0.00024 -0.00042 -0.00046 -0.00044 -0.00024 0.00030 -0.00017 0.00007 0.00007 -0.00017 -0.00013 0.00011 -0.00031 -0.00013 -0.00031 0.00011 0.00030 -0.00018 -0.00048 0.00044 0.00017 -0.00087 0.00008 0.00059 -0.00048 0.00044 0.00017 -0.00086 0.00009 0.00059 0.00008 0.00086 -0.00032 0.00027 -0.00020 -0.00068 0.00008 -0.00032 0.00086 -0.00020 0.00027 -0.00068 -0.00016 -0.00018 -0.00048 0.00067 0.00013 0.00002 -0.00016 -0.00049 -0.00018 0.00013 0.00067 0.00002 -0.00034 -0.00034 0.00068 0.00048 0.00058 -0.00064 0.00058 -0.00064 -0.00040 0.00013 -0.00074 -0.00023 0.00109 0.00022 0.00073 -0.00002 -0.00089 -0.00038 -0.00016 -0.00077 -0.00043 -0.00032 -0.00093 -0.00059 -0.00008 -0.00069 -0.00035 -0.00174 -0.00172 -0.00106 -0.00104 -0.00095 -0.00092 -0.00014 0.00023 0.00074 -0.00109 -0.00073 -0.00022 0.00001 0.00038 0.00089 0.00017 0.00044 0.00078 0.00033 0.00060 0.00094 0.00009 0.00036 0.00070 0.00174 0.00172 0.00106 0.00104 0.00095 0.00092 0.00000 -0.00044 -0.00126 0.00125 0.00081 0.00000 0.00045 0.00000 -0.00081 0.00013 0.00158 0.00107 0.00024 0.00169 0.00119 0.00076 0.00221 0.00170 -0.00013 -0.00158 -0.00107 -0.00076 -0.00222 -0.00171 -0.00025 -0.00170 -0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.37021 2.94142 2.96277 2.89676 2.08331 2.94142 2.96278 2.89676 2.08331 2.98682 2.08783 2.08709 2.08709 2.08783 2.93468 2.09369 2.09219 2.93468 2.09219 2.09369 2.09243 2.09124 1.95547 1.78840 1.99045 1.83672 1.92465 1.95863 1.95547 1.78840 1.99045 1.83672 1.92465 1.95864 1.84436 1.94621 1.92219 1.95279 1.92762 1.87154 1.84437 1.92219 1.94620 1.92763 1.95279 1.87154 1.94353 1.89634 1.90738 1.92321 1.92222 1.86947 1.94352 1.90738 1.89634 1.92222 1.92321 1.86947 2.23051 2.23052 1.82123 1.96337 1.90452 1.91729 1.90451 1.91730 1.85351 1.51460 -0.61095 -2.68653 -0.44586 -2.57141 1.63620 -2.56675 1.59088 -0.48470 -0.87850 -2.99982 1.24901 1.05164 -1.06968 -3.10404 -3.11568 1.04618 -0.98818 -2.44160 0.74371 1.79444 -1.30344 -0.29906 2.88624 -1.51462 2.68650 0.61093 0.44583 -1.63623 2.57139 2.56673 0.48466 -1.59090 0.87847 -1.24903 2.99980 -1.05167 3.10401 1.06966 3.11566 0.98816 -1.04620 2.44161 -0.74370 -1.79443 1.30345 0.29908 -2.88623 0.00002 2.07848 -2.12129 2.12132 -2.08340 0.00002 -2.07844 0.00002 2.08344 -0.81731 1.29891 -2.95891 1.28831 -2.87866 -0.85329 -2.93619 -0.81997 1.20540 0.81732 -1.29890 2.95891 2.93620 0.81998 -1.20539 -1.28830 2.87867 0.85330</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">0.000425 0.000061 0.004421 0.000749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.529055e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 4 6 8 10 5 7 8 11 5 12 13 14 15 9 16 17 9 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.2545 1.5568 1.5681 1.5331 1.1026 1.5568 1.5681 1.5331 1.1026 1.5804 1.1049 1.1044 1.1044 1.1049 1.553 1.1079 1.1073 1.553 1.1073 1.1079 1.1071 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 4 6 6 8 5 5 5 7 7 8 2 2 2 5 5 12 3 3 3 4 4 14 2 2 2 9 9 16 3 3 3 9 9 18 1 1 2 6 6 6 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 8 10 8 10 10 7 8 11 8 11 11 5 12 13 12 13 13 4 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 2 3 3 7 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">112.0676 102.442 114.0347 105.2862 110.2695 112.1874 112.0678 102.442 114.0347 105.2857 110.2695 112.1876 105.6698 111.4605 110.152 111.8709 110.4561 107.2702 105.6702 110.1517 111.46 110.4563 111.8709 107.2703 111.3655 108.6622 109.3124 110.1534 110.1273 107.1114 111.3649 109.3129 108.6622 110.1273 110.1536 107.1113 127.8183 127.8187 104.31 112.4652 109.0875 109.8894 109.0874 109.8898 106.2209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 6 6 10 10 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 4 14 15 4 14 15 4 14 15 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 3 14 15 3 14 15 3 14 15 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">86.7726 -34.9625 -153.9135 -25.6087 -147.3438 93.7052 -147.0633 91.2015 -27.7494 -50.3248 -171.8329 71.5878 60.2732 -61.2349 -177.8142 -178.5108 59.9811 -56.5982 -139.7932 42.71 102.8746 -74.6222 -17.0809 165.4223 -86.7738 153.9119 34.9613 25.607 -93.7073 147.3421 147.0619 27.7477 -91.2029 50.3231 -71.5895 171.831 -60.2748 177.8126 61.2331 178.5091 56.5966 -59.9829 139.794 -42.7092 -102.8738 74.623 17.0816 -165.4216 0.0011 119.1138 -121.4688 121.4713 -119.416 0.0014 -119.1117 0.001 119.4185 -46.8356 74.3316 -169.5942 73.8006 -165.0322 -48.958 -168.2748 -47.1076 68.9665 46.8363 -74.331 169.5948 168.2758 47.1085 -68.9658 -73.7996 165.0331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.9415"
                                 y3="-1.2084"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.3173"
                                 y3="0.1300"
                                 z3="1.2113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3174"
                                 y3="0.1294"
                                 z3="-1.2113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1286"
                                 y3="1.5863"
                                 z3="0.7700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1287"
                                 y3="1.5859"
                                 z3="-0.7708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0057"
                                 y3="-0.6455"
                                 z3="1.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0058"
                                 y3="-0.6460"
                                 z3="-1.2864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0235"
                                 y3="-0.4053"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8456"
                                 y3="-0.5264"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.9169"
                                 y3="0.0364"
                                 z3="2.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.9170"
                                 y3="0.0353"
                                 z3="-2.1192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.7855"
                                 y3="2.0303"
                                 z3="1.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9678"
                                 y3="2.1962"
                                 z3="1.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9680"
                                 y3="2.1956"
                                 z3="-1.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.7853"
                                 y3="2.0299"
                                 z3="-1.1793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7891"
                                 y3="-1.7068"
                                 z3="1.4641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5992"
                                 y3="-0.2934"
                                 z3="2.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.5992"
                                 y3="-0.2941"
                                 z3="-2.1381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.7893"
                                 y3="-1.7075"
                                 z3="-1.4634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3624"
                                 y3="0.4413"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6329"
                                 y3="-1.2890"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.428189 0.000000 2.427991 2.422600 0.000000 3.418998 1.533350 2.466526 0.000000 3.418888 2.466563 1.533310 1.540800 0.000000 3.264648 1.535387 2.931052 2.556276 3.240265 0.000000 3.264692 2.931088 1.535495 3.240186 2.556230 2.573100 0.000000 1.219710 1.500756 1.500657 2.315181 2.315131 2.414682 2.414762 0.000000 3.848019 2.564372 2.564397 2.992276 2.992317 1.541089 1.540990 2.871655 0.000000 2.662690 1.092129 3.385402 2.200958 3.372668 2.203316 3.970043 2.167365 3.526919 0.000000 2.662376 3.385386 1.092089 3.372633 2.200900 3.969939 2.203380 2.167234 3.526882 4.238500 0.000000 4.394700 2.197363 3.246463 1.095145 2.198148 2.687037 3.644910 3.254619 3.008064 2.785583 4.213238 0.000000 3.716086 2.167815 3.187914 1.097158 2.163002 3.463442 4.218789 2.835672 4.074052 2.377349 3.900068 1.761873 0.000000 3.715909 3.187931 2.167807 2.163012 1.097188 4.218839 3.463472 2.835595 4.074121 3.900046 2.377346 2.901914 2.255200 0.000000 4.394684 3.246585 2.197469 2.198128 1.095173 3.645202 2.687105 3.254680 3.008304 4.213347 2.785618 2.357500 2.901809 1.761857 0.000000 3.138086 2.159135 3.428372 3.488331 4.083994 1.097608 2.955927 2.668842 2.157043 2.525563 4.334251 3.748022 4.293446 5.003561 4.577172 0.000000 4.236133 2.170572 3.882173 2.896642 3.870360 1.096024 3.493470 3.385639 2.164826 2.537693 4.956285 2.642591 3.716170 4.842969 4.131097 1.763058 0.000000 4.236134 3.882179 2.170637 3.870173 2.896472 3.493563 1.096061 3.385679 2.164850 4.956354 2.537740 4.130713 4.842790 3.716076 2.642481 3.953205 4.276300 0.000000 3.138231 3.428555 2.159292 4.084083 3.488395 2.955964 1.097717 2.669045 2.156988 4.334518 2.525645 4.577031 5.003695 4.293567 3.748185 2.927500 3.953118 1.763195 0.000000 4.609237 2.957227 2.957299 2.847659 2.847748 2.162781 2.162673 3.490136 1.097053 3.925507 3.925543 2.529807 3.929438 3.929570 2.530100 3.038666 2.386333 2.386280 3.038623 0.000000 4.575110 3.490525 3.490573 4.060255 4.060305 2.171796 2.171751 3.761673 1.096084 4.341420 4.341410 3.977196 5.136277 5.136361 3.977459 2.390997 2.574951 2.575095 2.390904 1.751316 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0849883 1.7925552 1.7423550</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-9.89917 -9.89689 -9.89363 -9.89354 -0.96348 -0.79712 -0.70513 -0.69816 -0.62468 -0.58879 -0.53548 -0.51355 -0.46779 -0.45350 -0.40875 -0.39609 -0.38640 -0.37209 -0.36478 -0.35981 -0.34850 -0.32052 -0.31434 -0.31138 -0.28432 -0.28424 -0.27496 -0.27457 -0.18278</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.04674 0.07908 0.09620 0.10337 0.10638 0.11003 0.11850 0.13195 0.14006 0.15528 0.16192 0.17777 0.18215 0.18922 0.19232 0.20203 0.21416 0.21446 0.23476 0.25044 0.25117 0.28428 0.28430 0.28866 0.29507 0.30925 0.31275 0.33599 0.35017 0.36912 0.39143 0.40198 0.42391 0.43437 0.45020 0.45608 0.45878 0.46790 0.48214 0.49129 0.51871 0.53612 0.55163 0.57748 0.59436 0.65396 0.71568 0.73143 0.77634 0.86009 0.89339 0.91147 0.92845 0.96044 1.00446 1.00517 1.01937 1.06495 1.09318 1.10136 1.11928 1.13950 1.19093 1.20648 1.22014 1.26227 1.27126 1.35503 1.42615 1.48769 1.72602 22.41803 22.57578 22.58528 22.59448 22.65299 22.66682 22.69101 22.69702 41.55933</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8241 1.8874 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3968</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.4922 -55.9116 -52.4365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6423 0.0012 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5454 0.0351 3.5103 -5.6423 0.0012 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.0731 -4.6955 0.0044 2.3310 9.9195 -0.0014 -5.6071 -2.0493 0.0012 -0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-515.9189 -409.6763 -390.3771 -12.7275 0.0014 -0.8541 0.0001 -0.0049 0.0039 -155.7771 -142.4472 -136.3249 0.0024 0.0003 4.1017</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="-2.037382"
                                 y3="-1.258124"
                                 z3="0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.336283"
                                 y3="0.12904"
                                 z3="1.210637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.336304"
                                 y3="0.128498"
                                 z3="-1.21071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.115419"
                                 y3="1.611478"
                                 z3="0.789835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.115415"
                                 y3="1.611121"
                                 z3="-0.790565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.011937"
                                 y3="-0.667628"
                                 z3="1.291166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.011905"
                                 y3="-0.668228"
                                 z3="-1.290908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.076901"
                                 y3="-0.451113"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.855392"
                                 y3="-0.484383"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.907888"
                                 y3="0.008041"
                                 z3="2.145667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.907928"
                                 y3="0.007094"
                                 z3="-2.145676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.828487"
                                 y3="2.012172"
                                 z3="1.201349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.935403"
                                 y3="2.242721"
                                 z3="1.175669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.935385"
                                 y3="2.242205"
                                 z3="-1.176692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.828502"
                                 y3="2.011607"
                                 z3="-1.202256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.781309"
                                 y3="-1.739904"
                                 z3="1.447454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.58698"
                                 y3="-0.326066"
                                 z3="2.173649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.586933"
                                 y3="-0.327094"
                                 z3="-2.173567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.781257"
                                 y3="-1.740573"
                                 z3="-1.446684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.301496"
                                 y3="0.528867"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.703408"
                                 y3="-1.195531"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.506570 0.000000 2.506574 2.421346 0.000000 3.542871 1.556752 2.500039 0.000000 3.542878 2.500031 1.556755 1.580400 0.000000 3.363537 1.568075 2.951432 2.591637 3.285913 0.000000 3.363529 2.951436 1.568079 3.285941 2.591646 2.582074 0.000000 1.254508 1.533132 1.533132 2.408820 2.408821 2.465152 2.465147 0.000000 3.968925 2.577826 2.577820 2.983361 2.983342 1.553032 1.553032 2.932482 0.000000 2.735244 1.102567 3.406828 2.244392 3.437926 2.207358 3.994119 2.200647 3.532953 0.000000 2.735257 3.406830 1.102568 3.437927 2.244395 3.994122 2.207362 2.200650 3.532950 4.291343 0.000000 4.511161 2.214263 3.274598 1.104924 2.240427 2.687573 3.664632 3.337855 2.954721 2.814831 4.270603 0.000000 3.853801 2.197229 3.244019 1.104405 2.222021 3.503656 4.283648 2.942572 4.075249 2.436278 4.003763 1.779079 0.000000 3.853828 3.244029 2.197228 2.222023 1.104405 4.283632 3.503656 2.942589 4.075229 4.003787 2.436269 2.969719 2.352361 0.000000 4.511159 3.274574 2.214259 2.240428 1.104924 3.664574 2.687566 3.337846 2.954669 4.270587 2.814836 2.403605 2.969731 1.779080 0.000000 3.204903 2.190444 3.435959 3.531054 4.128221 1.107877 2.949625 2.684913 2.196564 2.529070 4.337754 3.760435 4.345373 5.068566 4.593150 0.000000 4.327610 2.198512 3.919124 2.926974 3.929047 1.107301 3.528589 3.440380 2.195799 2.517295 4.999213 2.643489 3.735913 4.917634 4.175732 1.781966 0.000000 4.327602 3.919139 2.198522 3.929097 2.927005 3.528591 1.107301 3.440380 2.195798 4.999222 2.517297 4.175818 4.917673 3.735925 2.643517 3.969490 4.347216 0.000000 3.204875 3.435943 2.190446 4.128231 3.531058 2.949618 1.107876 2.684891 2.196564 4.337723 2.529086 4.593191 5.068559 4.345374 3.760430 2.894138 3.969488 1.781965 0.000000 4.692461 2.929809 2.929794 2.763625 2.763595 2.182224 2.182221 3.517659 1.107105 3.895639 3.895619 2.411139 3.846739 3.846704 2.411067 3.090938 2.442728 2.442730 3.090937 0.000000 4.741203 3.529771 3.529772 4.055681 4.055666 2.192318 2.192322 3.852907 1.106735 4.369545 4.369552 3.904787 5.142390 5.142372 3.904739 2.466830 2.593475 2.593474 2.466842 1.770616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0388042 1.7235813 1.6661827</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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3081 NPrTT= 15450 LenC2= 3048 LenP2D= 11469.</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= 114 RedAO= T EigKep= 1.17D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21.</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">-386.525668417046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.604648912116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078980495070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.709675984640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105027072524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.428749749977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.280926234663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.710678920241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281929170264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742475950280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031797030039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742563219575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087269296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742569065557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005845981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742980080054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411014498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742981859760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001779706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742981446473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000413287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742982073183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000626710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742982094146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742982095281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742982095327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.742982095317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-386.742982095</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.853901396416e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.861018055569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.085427162480e+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=22534759.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   402653184 MDV=   381106947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106947 LenY=   381093510</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=   6555 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">1.11108474e+00 7.42573371e-01 -1.17542741e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046018448 -0.035889669 0.000022242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294820 0.011534637 -0.001426999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391154 0.011534171 0.001392623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003471687 0.012542360 0.013540428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003466429 0.012583577 -0.013540058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007163276 -0.007457330 0.003294871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007083942 -0.007515660 -0.003351015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015419365 -0.000274067 0.000021658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071319 0.007110930 0.000030650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420168 -0.003939775 0.005520215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429705 -0.003947072 -0.005541027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005238488 0.002347217 0.003261402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002850801 0.002770238 0.004266899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002842018 0.002756415 -0.004259697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005226573 0.002326014 -0.003262381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892022 -0.006246131 0.003003795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003087076 0.001912801 0.006391249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003075297 0.001899203 -0.006371086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881994 -0.006178808 -0.002999117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003028282 0.006512173 0.000005099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004460086 -0.004381223 0.000000249</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046018448</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009317209</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-386.751943960995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752010548522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066587527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752010838993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752011419600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752011548216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752011598797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752011598967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752011598964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752011598969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-386.752011599</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.847290561608e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.844909089855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.009081787072e+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=22534202.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   402653184 MDV=   381106947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106947 LenY=   381093510</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=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.751834 -9.977485 -9.907709 -9.907697 -9.904927 -9.904920 -9.901770 -9.901714 -9.901475 -0.945388 -0.784586 -0.696830 -0.689264 -0.621712 -0.584209 -0.532114 -0.511257 -0.463038 -0.448153 -0.405182 -0.395791 -0.381968 -0.367282 -0.358193 -0.354269 -0.346333 -0.319668 -0.314154 -0.311415 -0.284165 -0.283927 -0.277134 -0.273064 -0.187065 -0.057126 0.078264 0.088453 0.097906 0.098389 0.105879 0.118067 0.128884 0.133974 0.150430 0.152863 0.170986 0.171306 0.181323 0.181977 0.194937 0.202970 0.209009 0.228913 0.242805 0.243183 0.279572 0.282898 0.286024 0.289595 0.300569 0.306156 0.335017 0.350206 0.365624 0.377106 0.389816 0.406495 0.420610 0.421958 0.446815 0.449112 0.459202 0.465354 0.483071 0.510399 0.524579 0.539014 0.549015 0.592465 0.663774 0.720582 0.734001 0.765551 0.856222 0.883496 0.895959 0.925732 0.957000 0.998393 0.998419 1.007892 1.062304 1.085267 1.100381 1.117933 1.131921 1.176932 1.198259 1.206674 1.232989 1.263658 1.345676 1.425132 1.484589 1.700542 22.412433 22.565494 22.579089 22.587853 22.640846 22.657958 22.673857 22.680255 41.545843</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.117011 15.955000 15.956285 15.957621 15.957816 15.958803 15.959118 15.957488 15.958481 2.654827 1.346117 1.391014 1.419031 1.504191 1.421573 1.374424 1.328706 1.157818 0.939778 1.462445 1.389214 1.140940 1.052604 1.252113 1.139057 1.657493 1.722061 1.307011 1.281264 1.257607 1.274933 1.331516 1.548300 2.232867 2.086587 1.035760 1.204229 1.073591 1.082832 1.130556 1.123458 1.209756 1.150284 1.357380 1.192196 1.367786 1.318119 1.474872 1.227699 1.528307 1.444015 1.368963 1.428653 1.296063 1.245376 1.621326 1.160978 1.071009 1.360501 1.810381 1.375189 1.289558 1.587028 1.767045 1.856114 1.544967 2.471068 2.455280 2.965745 1.805211 2.291243 1.764190 2.346939 1.963134 1.637029 2.168908 2.146137 3.305592 1.826885 1.212087 1.638765 2.406102 2.505401 2.586509 2.917688 2.663807 2.985214 2.974735 3.145266 2.993039 3.083836 2.893443 3.158168 2.639310 2.793211 2.632497 2.769843 2.603159 2.755212 2.830853 2.813649 2.789391 2.923660 2.942920 5.070374 57.421236 57.409759 57.409768 57.408299 57.385905 57.398081 57.369468 57.382492 105.843713</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.847290561608D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT396.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T12:31:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.160016 -0.220610 -0.220655 -0.473180 -0.473150 -0.460183 -0.460118 0.113714 -0.435505 0.271159 0.271187 0.211131 0.239205 0.239183 0.211125 0.226098 0.229745 0.229725 0.226041 0.214239 0.220868</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.182711 -0.218542 -0.218542 -0.454016 -0.454016 -0.447872 -0.447875 0.132128 -0.417439 0.257913 0.257912 0.205034 0.233196 0.233197 0.205034 0.222926 0.222931 0.222933 0.222928 0.210203 0.214678</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">1.17927202e+00 7.68551280e-01 -1.86183903e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9974 1.9535 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5778</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.3860 -56.0745 -52.3919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6949 0.0013 0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1019 0.2096 3.8923 -5.6949 0.0013 0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.9693 -3.1154 0.0028 3.2563 11.1760 -0.0021 -4.5730 -1.7498 0.0005 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-541.4720 -423.1202 -396.3639 -21.7866 0.0061 -8.3367 0.0006 -0.0001 0.0036 -163.4464 -147.4372 -138.8458 0.0035 0.0032 1.6843</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">-386.7520116</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.34E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.136E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0496517,0.1558484,2.8938033,-4.2340237,0.0009894,0.0006522</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.179272 0.7685513 -0.0001862</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="-2.03738169"
                        y3="-1.25812405"
                        z3="0.00029304">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000308138 0.000298917 -0.000000522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000237079 0.000036445 0.000067194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000237410 0.000035482 -0.000067380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000226572 -0.000215818 0.000092249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000226943 -0.000216969 -0.000092057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015353 -0.000005385 -0.000074689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015392 -0.000004180 0.000075049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000164634 -0.000315839 0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000209598 0.000103560 -0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000052762 0.000050054 -0.000036170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000052766 0.000049942 0.000036558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000078774 0.000061821 -0.000001976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006627 0.000043577 0.000038045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006682 0.000043950 -0.000037868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000078754 0.000062383 0.000001986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000050008 -0.000029540 0.000055453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000089371 -0.000002908 -0.000069212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000089599 -0.000002555 0.000069053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000050025 -0.000030319 -0.000055588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000112144 0.000048335 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000067397 -0.000010953 -0.000000100</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.33628256"
                        y3="0.12903983"
                        z3="1.21063677"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3363041"
                        y3="0.12849814"
                        z3="-1.21070964"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11541852"
                        y3="1.61147756"
                        z3="0.78983471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11541471"
                        y3="1.6111214"
                        z3="-0.79056505"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01193719"
                        y3="-0.66762768"
                        z3="1.29116557"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.01190505"
                        y3="-0.66822833"
                        z3="-1.29090793"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07690093"
                        y3="-0.45111345"
                        z3="0.0000996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8553924"
                        y3="-0.48438254"
                        z3="0.00007523"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9078877"
                        y3="0.00804094"
                        z3="2.14566668"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.90792752"
                        y3="0.00709421"
                        z3="-2.1456765"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.82848714"
                        y3="2.01217212"
                        z3="1.20134859"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.93540328"
                        y3="2.24272106"
                        z3="1.17566887"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.93538467"
                        y3="2.24220479"
                        z3="-1.17669158"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82850217"
                        y3="2.01160707"
                        z3="-1.20225633"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.78130878"
                        y3="-1.73990388"
                        z3="1.44745361"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.58698024"
                        y3="-0.32606583"
                        z3="2.17364891"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.58693263"
                        y3="-0.3270936"
                        z3="-2.1735666"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.78125661"
                        y3="-1.74057345"
                        z3="-1.44668393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.30149553"
                        y3="0.52886686"
                        z3="-0.00016793"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.70340795"
                        y3="-1.19553117"
                        z3="0.00023389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/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-KIMIK2101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12O)]</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="-2.03738"
                        y3="-1.25812"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.33628"
                        y3="0.12904"
                        z3="1.21064"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3363"
                        y3="0.1285"
                        z3="-1.21071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11542"
                        y3="1.61148"
                        z3="0.78984"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11542"
                        y3="1.61112"
                        z3="-0.79057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01194"
                        y3="-0.66763"
                        z3="1.29117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.01191"
                        y3="-0.66823"
                        z3="-1.29091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0769"
                        y3="-0.45111"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85539"
                        y3="-0.48438"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.90789"
                        y3="0.00804"
                        z3="2.14567"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.90793"
                        y3="0.00709"
                        z3="-2.14568"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.82849"
                        y3="2.01217"
                        z3="1.20135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9354"
                        y3="2.24272"
                        z3="1.17567"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.93539"
                        y3="2.24221"
                        z3="-1.17669"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8285"
                        y3="2.01161"
                        z3="-1.20226"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.78131"
                        y3="-1.7399"
                        z3="1.44745"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.58698"
                        y3="-0.32607"
                        z3="2.17365"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.58693"
                        y3="-0.32709"
                        z3="-2.17357"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.78126"
                        y3="-1.74057"
                        z3="-1.44668"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3015"
                        y3="0.52887"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.70341"
                        y3="-1.19553"
                        z3="0.00023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</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/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/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-31530.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=000143293-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000143293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000327 0.000117 0.011121 0.003100</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.644714e-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">472.5198153882</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-2.037382"
                                 y3="-1.258124"
                                 z3="0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.336283"
                                 y3="0.12904"
                                 z3="1.210637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.336304"
                                 y3="0.128498"
                                 z3="-1.21071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.115419"
                                 y3="1.611478"
                                 z3="0.789835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.115415"
                                 y3="1.611121"
                                 z3="-0.790565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.011937"
                                 y3="-0.667628"
                                 z3="1.291166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.011905"
                                 y3="-0.668228"
                                 z3="-1.290908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.076901"
                                 y3="-0.451113"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.855392"
                                 y3="-0.484383"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.907888"
                                 y3="0.008041"
                                 z3="2.145667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.907928"
                                 y3="0.007094"
                                 z3="-2.145676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.828487"
                                 y3="2.012172"
                                 z3="1.201349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.935403"
                                 y3="2.242721"
                                 z3="1.175669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.935385"
                                 y3="2.242205"
                                 z3="-1.176692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.828502"
                                 y3="2.011607"
                                 z3="-1.202256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.781309"
                                 y3="-1.739904"
                                 z3="1.447454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.58698"
                                 y3="-0.326066"
                                 z3="2.173649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.586933"
                                 y3="-0.327094"
                                 z3="-2.173567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.781257"
                                 y3="-1.740573"
                                 z3="-1.446684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.301496"
                                 y3="0.528867"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.703408"
                                 y3="-1.195531"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.506570 0.000000 2.506574 2.421347 0.000000 3.542871 1.556752 2.500040 0.000000 3.542877 2.500031 1.556755 1.580400 0.000000 3.363538 1.568076 2.951433 2.591638 3.285913 0.000000 3.363529 2.951436 1.568079 3.285941 2.591645 2.582074 0.000000 1.254508 1.533132 1.533132 2.408819 2.408820 2.465152 2.465147 0.000000 3.968925 2.577826 2.577820 2.983362 2.983342 1.553033 1.553031 2.932482 0.000000 2.735244 1.102567 3.406829 2.244393 3.437926 2.207358 3.994120 2.200647 3.532954 0.000000 2.735256 3.406829 1.102567 3.437927 2.244394 3.994122 2.207362 2.200650 3.532950 4.291343 0.000000 4.511161 2.214263 3.274598 1.104924 2.240427 2.687573 3.664632 3.337855 2.954722 2.814831 4.270603 0.000000 3.853801 2.197229 3.244020 1.104405 2.222020 3.503656 4.283647 2.942571 4.075249 2.436277 4.003763 1.779078 0.000000 3.853829 3.244030 2.197228 2.222024 1.104406 4.283633 3.503656 2.942589 4.075230 4.003787 2.436269 2.969720 2.352361 0.000000 4.511159 3.274574 2.214259 2.240428 1.104924 3.664574 2.687566 3.337845 2.954669 4.270587 2.814836 2.403605 2.969731 1.779080 0.000000 3.204903 2.190444 3.435960 3.531054 4.128221 1.107877 2.949625 2.684913 2.196564 2.529071 4.337754 3.760435 4.345373 5.068567 4.593150 0.000000 4.327610 2.198512 3.919124 2.926975 3.929047 1.107301 3.528589 3.440380 2.195799 2.517296 4.999213 2.643489 3.735913 4.917634 4.175732 1.781966 0.000000 4.327602 3.919140 2.198522 3.929099 2.927005 3.528592 1.107301 3.440381 2.195798 4.999223 2.517298 4.175819 4.917673 3.735926 2.643518 3.969491 4.347216 0.000000 3.204875 3.435943 2.190446 4.128231 3.531057 2.949618 1.107876 2.684891 2.196563 4.337724 2.529086 4.593191 5.068559 4.345374 3.760430 2.894138 3.969487 1.781964 0.000000 4.692462 2.929810 2.929795 2.763626 2.763595 2.182225 2.182222 3.517659 1.107106 3.895640 3.895620 2.411139 3.846739 3.846704 2.411067 3.090938 2.442729 2.442731 3.090937 0.000000 4.741203 3.529771 3.529772 4.055682 4.055665 2.192319 2.192323 3.852907 1.106735 4.369545 4.369552 3.904787 5.142389 5.142373 3.904739 2.466830 2.593475 2.593475 2.466841 1.770616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12O</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="2.108708"
                                 y3="-1.221029"
                                 z3="-0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.374652"
                                 y3="0.12471"
                                 z3="-1.21065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.374686"
                                 y3="0.124169"
                                 z3="1.210697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.118103"
                                 y3="1.601391"
                                 z3="-0.789848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.118108"
                                 y3="1.601034"
                                 z3="0.790552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.953964"
                                 y3="-0.704238"
                                 z3="-1.291179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.953918"
                                 y3="-0.704837"
                                 z3="1.290895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.129045"
                                 y3="-0.437414"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.801593"
                                 y3="-0.541387"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.949009"
                                 y3="0.017531"
                                 z3="-2.14568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.949071"
                                 y3="0.016585"
                                 z3="2.145663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.835191"
                                 y3="1.979206"
                                 z3="-1.201362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.922626"
                                 y3="2.252224"
                                 z3="-1.175682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.922621"
                                 y3="2.251708"
                                 z3="1.176679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.835192"
                                 y3="1.978641"
                                 z3="1.202243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.697546"
                                 y3="-1.770641"
                                 z3="-1.447467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.537077"
                                 y3="-0.376643"
                                 z3="-2.173662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.537005"
                                 y3="-0.377669"
                                 z3="2.173554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.697477"
                                 y3="-1.771309"
                                 z3="1.446671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.272002"
                                 y3="0.460811"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.632213"
                                 y3="-1.272778"
                                 z3="-0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0388038 1.7235810 1.6661827</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= 3081 NPrTT= 15450 LenC2= 3048 LenP2D= 11469.</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= 114 RedAO= T EigKep= 1.17D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21.</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">-386.547079652540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.619624026160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072544373620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.700465182142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080841155982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.205035337177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.495429844965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.693248281497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.488212944319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.751723941862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058475660365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.751757620973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033679111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.751775300521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017679548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.751775836701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000536179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752027099231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251262531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028292400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001193169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028087654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028347733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028357019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028357501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028357518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.752028357524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-386.752028358</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.847289540439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.844909011778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.009082139882e+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=22534622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59368 IEndB=       59368 NGot=  2818572288 MDV=  2797025631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2797025631 LenY=  2797012194</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=   6555 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 2818571960 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=22536601.</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= 6555 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 9.13D+01 4.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 2.38D+01 1.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 6.26D-02 4.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 4.80D-05 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 3.99D-09 7.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 2.20D-13 9.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.12D-15 1.52D-09 XBig12= 1.57D-16 3.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 287 with 66 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 79.61 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">82.213 -2.029 78.238 -0.001 0.000 78.376</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">144.165 -16.262 130.574 -0.004 0.002 123.110</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">PT439.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T12:32:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-18.75183 -9.97748 -9.90771 -9.90770 -9.90493 -9.90492 -9.90177 -9.90171 -9.90148 -0.94538 -0.78459 -0.69683 -0.68926 -0.62171 -0.58421 -0.53211 -0.51126 -0.46304 -0.44816 -0.40518 -0.39579 -0.38197 -0.36728 -0.35819 -0.35427 -0.34633 -0.31966 -0.31415 -0.31141 -0.28416 -0.28393 -0.27713 -0.27306 -0.18706</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.05712 0.07826 0.08845 0.09789 0.09839 0.10588 0.11806 0.12888 0.13397 0.15043 0.15286 0.17099 0.17131 0.18132 0.18198 0.19494 0.20297 0.20901 0.22892 0.24280 0.24319 0.27957 0.28290 0.28602 0.28959 0.30057 0.30616 0.33501 0.35020 0.36563 0.37711 0.38981 0.40649 0.42060 0.42196 0.44682 0.44911 0.45916 0.46535 0.48307 0.51041 0.52458 0.53902 0.54901 0.59246 0.66377 0.72058 0.73399 0.76555 0.85623 0.88348 0.89596 0.92573 0.95700 0.99839 0.99842 1.00789 1.06230 1.08527 1.10038 1.11793 1.13192 1.17693 1.19825 1.20667 1.23299 1.26365 1.34567 1.42513 1.48459 1.70055 22.41243 22.56550 22.57909 22.58785 22.64085 22.65796 22.67385 22.68025 41.54585</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.182738 -0.218670 -0.218669 -0.454024 -0.454024 -0.447758 -0.447761 0.132287 -0.417662 0.257921 0.257921 0.205050 0.233204 0.233204 0.205050 0.222923 0.222928 0.222930 0.222924 0.210266 0.214698</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.182738 0.039251 0.039251 -0.015770 -0.015770 -0.001907 -0.001907 0.132287 0.007303</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">-1.19750628e+00 7.39866283e-01 1.84801909e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.22132701e+01 -2.02941393e+00 7.82379441e+01 -5.89658309e-04 -7.96110971e-05 7.83756121e+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">-0.0010 -0.0009 -0.0008 14.2042 22.5517 35.6929 122.5065 174.2230 266.8001</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">122.4990 174.1050 266.7807 269.6970 350.9514 402.7115 446.6058 472.4138 635.6843 687.9202 724.7824 762.5320 777.2164 819.8158 840.0678 854.1780 868.7422 953.0248 972.1156 976.0717 995.5971 1040.4510 1063.9096 1090.8902 1095.2329 1145.1231 1159.9234 1192.4113 1194.0593 1215.4060 1228.8644 1254.5121 1272.8508 1276.2892 1294.1346 1309.0562 1332.0777 1340.1715 1340.7614 1460.7317 1468.0031 1471.7137 1473.0663 1493.1009 1668.5639 2977.8780 2979.6046 2990.7397 2999.7890 3013.3254 3030.4748 3036.8920 3049.0892 3052.6819 3062.1020 3063.1378 3078.3530</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">5.8819 1.9436 2.0611 2.1374 2.0176 4.1413 3.8426 3.3979 2.5553 4.4267 3.5548 1.7531 2.7857 2.5208 2.0311 1.3881 2.5918 2.4448 2.0115 2.3328 1.7342 1.9554 1.4382 1.8987 1.7369 1.1138 1.5656 1.6828 1.4719 1.2466 1.5165 1.6517 1.3412 1.3127 1.4321 1.4719 1.4608 1.3829 1.4084 1.0823 1.0778 1.0916 1.0785 1.0883 10.6643 1.0588 1.0593 1.0646 1.0589 1.0620 1.0987 1.1038 1.1021 1.1037 1.0896 1.0916 1.1027</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0520 0.0347 0.0864 0.0916 0.1464 0.3957 0.4516 0.4468 0.6084 1.2342 1.1002 0.6006 0.9914 0.9982 0.8445 0.5967 1.1525 1.3083 1.1199 1.3095 1.0128 1.2472 0.9592 1.3313 1.2276 0.8605 1.2411 1.4097 1.2365 1.0850 1.3493 1.5316 1.2803 1.2599 1.4132 1.4861 1.5273 1.4634 1.4917 1.3607 1.3685 1.3931 1.3788 1.4295 17.4932 5.5320 5.5412 5.6102 5.6143 5.6814 5.9452 5.9977 6.0371 6.0597 6.0197 6.0344 6.1567</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">2.9318 0.0789 0.1640 0.7997 0.9785 0.4572 5.5903 1.5900 2.6039 6.0829 0.6920 2.1346 4.9791 4.2775 2.6407 5.0455 1.2700 3.8348 0.4731 7.2689 15.1108 1.7565 17.3282 1.0124 0.0239 1.7063 2.4199 20.1000 1.6231 0.9638 3.0943 4.3097 2.6156 7.0783 1.5051 0.8343 0.1807 0.0037 0.3527 5.5058 6.6901 12.7256 10.7146 8.8088 217.8563 17.7455 53.6238 32.9481 25.6004 56.7248 34.9577 10.9422 9.9876 73.8601 39.3522 0.0188 59.7195</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="21">15.99491 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</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">124.08882</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">885.19613 1047.08812 1083.15927</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.98927 0.14613 3.0E-5 -0.14613 0.98927 -1.5E-4 -5.0E-5 1.5E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.09785 0.08272 0.07996</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.03880 1.72358 1.66618</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">482028.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="57">176.25 250.50 383.84 388.03 504.94 579.41 642.57 679.70 914.61 989.76 1042.80 1097.11 1118.24 1179.53 1208.67 1228.97 1249.92 1371.19 1398.66 1404.35 1432.44 1496.98 1530.73 1569.55 1575.79 1647.57 1668.87 1715.61 1717.98 1748.70 1768.06 1804.96 1831.35 1836.29 1861.97 1883.44 1916.56 1928.21 1929.05 2101.66 2112.13 2117.47 2119.41 2148.24 2400.69 4284.50 4286.98 4303.00 4316.02 4335.50 4360.17 4369.40 4386.95 4392.12 4405.68 4407.17 4429.06</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.183595</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.191126</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.192070</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.151933</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-386.568433</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-386.560902</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-386.559958</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-386.600095</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">119.934</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">31.015</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">84.476</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">40.361</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">28.398</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">118.156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">25.053</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">15.717</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.061</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.391</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.598</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.573</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.162</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.464</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.368</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.806</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.311</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.731</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.130529e-69</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-69.884293</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-160.914532</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.365897e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.563359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">33.533372</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.669806e-83</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-83.174051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-191.515331</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.166726e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.222004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.511183</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.115593e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.062931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.144905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.725604e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.139300</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.320751</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.716698e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.144664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.333100</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.525388e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.279520</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.643619</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.441711e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.354862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.817100</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.385035e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.414500</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.954422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.356321e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.448159</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.031924</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.187759e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.273600</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">2.932574</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.224062e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.350369</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.806754</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.175943e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.245373</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.564992</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.138119e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.140254</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.322948</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.137387e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.137947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.317635</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.122528e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.088236</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.203170</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.116716e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.067132</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.154577</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.113107e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.053490</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.123166</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.111397e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.046875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.107934</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.543318e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.735054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.810620</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.358677e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.554704</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.790178</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0438 1.8806 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5778</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.9108 -55.8488 -52.3916</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7007 0.0014 -0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5271 0.5349 3.9921 5.7007 0.0014 -0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.3613 -1.2513 -0.0007 -5.1011 12.3875 0.0031 2.4351 -0.9894 0.0002 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-545.2669 -422.2791 -396.3632 22.1063 0.0068 6.7796 -0.0004 -0.0002 -0.0035 -163.4029 -147.0574 -138.8990 -0.0038 0.0031 -1.9876</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="80">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="34">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-386.7520284</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.2E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.168E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.183595</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.1911262</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1793162 0.7685289 -0.0001848</array>
                  <array dataType="xsd:double"
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                        y3="-1.195531"
                        z3="0.000234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,7,4,5,2,3,8,1/E:(2,3)(4,5)(6,7)/CRV:8.3,9.1/rA:21O1CCCCCCC3CHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
