<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080267</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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="2.9072"
                        y3="-1.1694"
                        z3="-0.0422"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.6393"
                        y3="-0.3274"
                        z3="0.2722"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9327"
                        y3="-1.0251"
                        z3="0.5375"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5983"
                        y3="1.0508"
                        z3="0.0607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5387"
                        y3="-1.0738"
                        z3="0.2376"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6205"
                        y3="1.6827"
                        z3="-0.1853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6062"
                        y3="-1.5031"
                        z3="-0.7455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8461"
                        y3="1.8705"
                        z3="0.0938"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7577"
                        y3="-0.4417"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7985"
                        y3="0.9365"
                        z3="-0.2201"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.7531"
                        y3="-1.8935"
                        z3="1.1851"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.6225"
                        y3="-0.3938"
                        z3="1.1078"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5155"
                        y3="-2.1488"
                        z3="0.3993"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6706"
                        y3="2.7556"
                        z3="-0.3513"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.8321"
                        y3="-0.6726"
                        z3="-1.4212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.5458"
                        y3="-2.0128"
                        z3="-0.5096"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.9666"
                        y3="-2.2086"
                        z3="-1.2871"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.2763"
                        y3="1.8778"
                        z3="1.1005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.6469"
                        y3="2.9139"
                        z3="-0.1762"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5862"
                        y3="1.4997"
                        z3="-0.6209"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7417"
                        y3="1.4407"
                        z3="-0.4126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6530"
                        y3="-0.5723"
                        z3="-0.2244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/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-24685.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=000080267.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">000080267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 12 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="22">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 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="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 22 3 4 5 7 11 12 6 8 9 13 10 14 15 16 17 18 19 20 10 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3609 0.9726 1.4933 1.3949 1.395 1.5258 1.0981 1.0953 1.3947 1.4933 1.395 1.0873 1.3949 1.0868 1.0942 1.0947 1.0955 1.0948 1.096 1.0936 1.3949 1.0867</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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 3 3 4 2 2 2 7 7 11 2 2 6 2 2 9 4 4 10 3 3 3 15 15 16 4 4 4 18 18 19 1 1 5 6 6 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">22 4 5 5 7 11 12 11 12 12 6 8 8 9 13 13 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 10 10 9 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">108.9079 120.9304 119.0658 120.0038 112.2892 109.4267 111.6349 108.684 109.9013 104.5815 120.0034 120.9577 119.0389 119.9888 120.4828 119.5283 120.0012 120.9627 119.0361 111.8757 110.0923 111.0842 108.0153 107.6994 107.9276 110.6334 111.4217 111.3999 106.9534 109.7101 106.5457 120.01 119.9908 119.9992 120.0036 119.2888 120.7076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">22 22 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 8 8 2 2 2 6 6 6 2 2 13 13 4 4 14 14 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 10 7 11 12 7 11 12 6 8 6 8 9 13 9 13 15 16 17 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 1 10 1 10 9 21 9 21 6 21 6 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">179.999 -0.0147 90.0034 -149.2205 -33.9386 -90.0003 30.7758 146.0577 179.9921 0.0316 -0.0042 -179.9647 -179.9989 0.1345 -0.0026 -179.8692 -60.193 179.6922 60.1994 178.6037 58.4889 -61.0039 64.7084 -55.4064 -174.8991 0.0121 -179.9453 179.9734 0.0159 66.0603 -175.0954 -56.2584 -113.9006 4.9437 123.7807 179.9876 0.0014 -0.1445 179.8693 -0.0133 -179.9914 179.945 -0.0332 -179.9797 -0.0019 0.0065 179.9843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">116</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 18012 LenC2= 3455 LenP2D= 12434.</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= 124 RedAO= T EigKep= 4.97D-04 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 4 out of a maximum of 116</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="60">0.00425 0.00809 0.00854 0.01613 0.01658 0.02126 0.02155 0.02156 0.02157 0.02157 0.02159 0.02170 0.02209 0.04261 0.05498 0.05556 0.05602 0.07120 0.07241 0.09351 0.12840 0.14536 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16048 0.16207 0.17149 0.20242 0.22152 0.23238 0.24322 0.24834 0.25052 0.25297 0.29889 0.33083 0.33697 0.33944 0.34155 0.34195 0.34247 0.34290 0.34299 0.34369 0.34616 0.35100 0.35165 0.35299 0.41664 0.42525 0.43872 0.46475 0.46513 0.48105 0.50799 0.53098</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.92694274D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244741 0.00000305 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000238 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="106">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="106">2.66250 1.86950 2.88077 2.70351 2.67263 2.93535 2.09087 2.09088 2.67658 2.87427 2.66662 2.07023 2.66862 2.07267 2.08877 2.08962 2.08803 2.09302 2.08583 2.09042 2.67085 2.07513 1.93024 2.12155 2.07406 2.08709 1.96054 1.91107 1.92724 1.89803 1.90163 1.86252 2.06678 2.12435 2.09195 2.11086 2.10310 2.06922 2.13081 2.07711 2.07527 1.94151 1.93567 1.93163 1.88666 1.87697 1.88930 1.94977 1.93362 1.95701 1.87607 1.86448 1.87884 2.04015 2.14619 2.09685 2.07397 2.10128 2.10793 -3.13695 0.00123 1.53197 -2.64053 -0.59468 -1.57606 0.53462 2.58047 -3.10557 0.05112 0.00222 -3.12428 3.10426 -0.03992 -0.00445 3.13456 -1.03630 -3.13675 1.04924 3.12872 1.02827 -1.06893 1.10487 -0.99558 -3.09278 0.00091 -3.13858 3.12770 -0.01180 1.11767 -3.07433 -0.97476 -2.00861 0.08257 2.18214 -3.14138 0.00352 0.00275 -3.13553 -0.00185 -3.14049 3.13765 -0.00099 -3.13844 0.00018 -0.00037 3.13826</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="106">0.00064 -0.00011 -0.00007 0.00021 -0.00012 0.00014 -0.00004 -0.00017 -0.00015 0.00006 0.00006 -0.00006 0.00036 -0.00006 -0.00010 -0.00007 -0.00011 -0.00008 -0.00009 -0.00006 -0.00022 -0.00010 -0.00004 -0.00005 0.00007 -0.00001 -0.00011 0.00006 0.00007 0.00002 0.00002 -0.00006 0.00006 -0.00001 -0.00005 -0.00004 0.00014 -0.00010 -0.00009 0.00007 0.00002 0.00002 0.00006 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00011 0.00009 -0.00008 0.00000 -0.00013 -0.00001 -0.00011 0.00012 -0.00004 -0.00007 0.00011 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00000 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="106">0.00128 0.00032 0.00007 0.00016 -0.00038 0.00019 -0.00030 -0.00010 -0.00042 -0.00033 -0.00001 -0.00012 -0.00003 0.00007 -0.00010 -0.00013 -0.00010 0.00000 -0.00022 -0.00002 -0.00065 -0.00026 -0.00043 -0.00007 0.00031 -0.00025 -0.00069 -0.00006 0.00011 0.00001 0.00003 0.00067 -0.00002 0.00015 -0.00013 -0.00009 0.00043 -0.00034 0.00045 -0.00049 0.00004 -0.00038 -0.00016 -0.00008 0.00027 0.00009 0.00029 -0.00018 0.00005 0.00003 0.00026 -0.00044 0.00031 -0.00064 0.00005 0.00059 -0.00067 0.00027 0.00041 0.00001 0.00025 -0.00067 -0.00116 -0.00031 -0.00061 -0.00109 -0.00025 0.00052 0.00093 0.00046 0.00087 -0.00045 -0.00065 -0.00038 -0.00059 -0.00018 -0.00017 -0.00037 0.00033 0.00035 0.00014 -0.00049 -0.00047 -0.00068 -0.00012 -0.00015 -0.00052 -0.00055 -0.00136 -0.00113 -0.00069 -0.00095 -0.00071 -0.00027 0.00018 -0.00005 0.00038 0.00015 -0.00031 -0.00010 -0.00028 -0.00007 0.00015 -0.00006 0.00039 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="106">0.00078 -0.00038 -0.00026 0.00047 -0.00013 0.00047 0.00008 -0.00042 -0.00007 0.00031 0.00012 -0.00005 0.00087 -0.00017 -0.00020 -0.00012 -0.00026 -0.00018 -0.00011 -0.00009 -0.00015 -0.00015 -0.00064 -0.00026 0.00018 0.00006 -0.00012 0.00048 0.00051 -0.00002 -0.00002 -0.00087 0.00033 -0.00024 -0.00009 -0.00027 0.00075 -0.00048 -0.00053 0.00057 -0.00004 0.00032 0.00044 -0.00040 -0.00020 0.00008 -0.00027 0.00005 0.00045 0.00066 -0.00068 0.00042 -0.00099 -0.00006 -0.00031 0.00036 0.00005 -0.00062 0.00057 0.00121 0.00053 -0.00315 -0.00293 -0.00340 -0.00235 -0.00213 -0.00260 0.00064 0.00016 -0.00016 -0.00064 -0.00061 -0.00022 0.00018 0.00057 0.00083 0.00057 0.00089 0.00032 0.00006 0.00037 0.00139 0.00112 0.00144 -0.00016 -0.00021 0.00031 0.00026 -0.00265 -0.00317 -0.00368 -0.00314 -0.00366 -0.00417 -0.00054 0.00012 -0.00093 -0.00027 0.00045 -0.00020 0.00050 -0.00015 0.00028 0.00093 -0.00043 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="106">0.00206 -0.00006 -0.00019 0.00062 -0.00051 0.00065 -0.00022 -0.00051 -0.00048 -0.00002 0.00012 -0.00018 0.00084 -0.00011 -0.00031 -0.00025 -0.00036 -0.00018 -0.00033 -0.00011 -0.00081 -0.00040 -0.00107 -0.00032 0.00049 -0.00019 -0.00082 0.00042 0.00062 -0.00001 0.00001 -0.00021 0.00031 -0.00009 -0.00022 -0.00037 0.00118 -0.00081 -0.00008 0.00008 0.00000 -0.00005 0.00028 -0.00048 0.00007 0.00017 0.00002 -0.00013 0.00050 0.00068 -0.00042 -0.00003 -0.00068 -0.00070 -0.00026 0.00095 -0.00062 -0.00035 0.00097 0.00122 0.00078 -0.00383 -0.00408 -0.00372 -0.00296 -0.00321 -0.00285 0.00117 0.00109 0.00030 0.00023 -0.00106 -0.00087 -0.00020 -0.00001 0.00065 0.00040 0.00051 0.00065 0.00041 0.00052 0.00090 0.00065 0.00076 -0.00028 -0.00036 -0.00021 -0.00029 -0.00401 -0.00430 -0.00436 -0.00409 -0.00438 -0.00444 -0.00036 0.00006 -0.00055 -0.00012 0.00014 -0.00030 0.00022 -0.00022 0.00043 0.00087 -0.00003 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="106">2.66456 1.86944 2.88058 2.70413 2.67212 2.93600 2.09065 2.09037 2.67609 2.87425 2.66674 2.07005 2.66946 2.07256 2.08846 2.08937 2.08767 2.09285 2.08550 2.09031 2.67005 2.07473 1.92917 2.12122 2.07455 2.08690 1.95973 1.91149 1.92786 1.89802 1.90164 1.86231 2.06709 2.12426 2.09173 2.11050 2.10428 2.06841 2.13072 2.07719 2.07527 1.94146 1.93595 1.93114 1.88673 1.87714 1.88932 1.94964 1.93411 1.95770 1.87565 1.86446 1.87816 2.03945 2.14593 2.09780 2.07336 2.10092 2.10890 -3.13574 0.00201 1.52815 -2.64461 -0.59839 -1.57902 0.53141 2.57762 -3.10441 0.05221 0.00252 -3.12405 3.10321 -0.04078 -0.00465 3.13454 -1.03565 -3.13634 1.04975 3.12938 1.02868 -1.06841 1.10577 -0.99493 -3.09202 0.00064 -3.13894 3.12749 -0.01208 1.11366 -3.07863 -0.97913 -2.01270 0.07820 2.17770 3.14144 0.00359 0.00220 -3.13565 -0.00171 -3.14079 3.13787 -0.00121 -3.13802 0.00106 -0.00040 3.13867</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">0.000642 0.000097 0.008360 0.002448</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.524823e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 22 3 4 5 7 11 12 6 8 9 13 10 14 15 16 17 18 19 20 10 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4089 0.9893 1.5244 1.4306 1.4143 1.5533 1.1064 1.1064 1.4164 1.521 1.4111 1.0955 1.4122 1.0968 1.1053 1.1058 1.1049 1.1076 1.1038 1.1062 1.4134 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 3 3 4 2 2 2 7 7 11 2 2 6 2 2 9 4 4 10 3 3 3 15 15 16 4 4 4 18 18 19 1 1 5 6 6 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">22 4 5 5 7 11 12 11 12 12 6 8 8 9 13 13 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 10 10 9 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.5947 121.5558 118.8351 119.5814 112.3308 109.4962 110.4228 108.7488 108.9554 106.7145 118.418 121.7165 119.8599 120.9436 120.4987 118.5575 122.0862 119.0097 118.904 111.2404 110.9057 110.6741 108.0978 107.5423 108.2491 111.7137 110.788 112.1286 107.491 106.8271 107.6498 116.8918 122.9676 120.1404 118.8299 120.3943 120.7756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">22 22 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 8 8 2 2 2 6 6 6 2 2 13 13 4 4 14 14 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">5 10 7 11 12 7 11 12 6 8 6 8 9 13 9 13 15 16 17 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 1 10 1 10 9 21 9 21 6 21 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-179.7341 0.0704 87.7755 -151.2911 -34.0725 -90.3019 30.6315 147.8501 -177.9362 2.9287 0.1271 -179.008 177.8612 -2.287 -0.2549 179.5968 -59.3754 -179.7223 60.1169 179.2625 58.9156 -61.2452 63.3044 -57.0425 -177.2033 0.0524 -179.8275 179.204 -0.6759 64.038 -176.1461 -55.8499 -115.0848 4.7311 125.0273 180.0123 0.2019 0.1576 -179.6527 -0.106 -179.9366 179.774 -0.0566 -179.8194 0.0105 -0.021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="2.9072"
                                 y3="-1.1694"
                                 z3="-0.0422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.6393"
                                 y3="-0.3274"
                                 z3="0.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.9327"
                                 y3="-1.0251"
                                 z3="0.5375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5983"
                                 y3="1.0508"
                                 z3="0.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5387"
                                 y3="-1.0738"
                                 z3="0.2376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6205"
                                 y3="1.6827"
                                 z3="-0.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6062"
                                 y3="-1.5031"
                                 z3="-0.7455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8461"
                                 y3="1.8705"
                                 z3="0.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7577"
                                 y3="-0.4417"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7985"
                                 y3="0.9365"
                                 z3="-0.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.7531"
                                 y3="-1.8935"
                                 z3="1.1851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.6225"
                                 y3="-0.3938"
                                 z3="1.1078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5155"
                                 y3="-2.1488"
                                 z3="0.3993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6706"
                                 y3="2.7556"
                                 z3="-0.3513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.8321"
                                 y3="-0.6726"
                                 z3="-1.4212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.5458"
                                 y3="-2.0128"
                                 z3="-0.5096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.9666"
                                 y3="-2.2086"
                                 z3="-1.2871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.2763"
                                 y3="1.8778"
                                 z3="1.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.6469"
                                 y3="2.9139"
                                 z3="-0.1762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5862"
                                 y3="1.4997"
                                 z3="-0.6209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7417"
                                 y3="1.4407"
                                 z3="-0.4126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.6530"
                                 y3="-0.5723"
                                 z3="-0.2244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0842189 1.0345342 0.7348445</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="124">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">1.13223 0.85950 0.94635 0.87993 0.99277 1.18481 1.30999 0.19590 0.39964 0.51712 1.17435 0.81386 0.75768 0.37095 0.91683 0.92256 0.77088 -0.13650 -0.20956 0.17881 1.17419 0.81419 0.72192 0.68564 0.89500 0.92321 0.88881 0.13216 0.17789 0.13783 1.17430 0.81391 0.75288 0.36905 0.90959 0.91497 0.79942 -0.05233 -0.19620 0.20241 1.17427 0.81402 0.74606 0.53614 0.91079 0.94004 0.81099 0.12840 0.25142 0.26133 1.17437 0.81400 0.75416 0.51611 0.92079 0.93692 0.77202 0.08223 0.20120 0.24402 1.17423 0.81434 0.72856 0.66710 0.91625 0.92083 0.88276 0.20986 0.23334 0.14615 1.17415 0.81426 0.72412 0.71877 0.90984 0.91699 0.92770 0.19454 0.23297 0.23138 1.17438 0.81399 0.77827 0.25997 0.83707 0.91104 0.82105 -0.04358 -0.06486 0.17920 1.17427 0.81411 0.74364 0.53180 0.93138 0.90607 0.82497 0.19620 0.05496 0.27711 0.51832 0.26176 0.51945 0.26117 0.51637 0.22248 0.52150 0.24183 0.51607 0.26414 0.51604 0.26386 0.51437 0.25580 0.51385 0.25552 0.51609 0.25311 0.51538 0.25668 0.51948 0.26340 0.49414 0.15380</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0694 1.3820 -0.2366</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4038</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.1968 -59.3684 -63.3435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9292 -2.4571 -1.0465</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7728 -1.3989 -5.3739 4.9292 -2.4571 -1.0465</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.6659 8.2323 3.9195 -1.4966 13.4136 -4.5588 3.8367 -1.2894 0.3724 -0.0100</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1109.2660 -658.9980 -140.4929 26.5106 -32.4335 8.0637 -12.2208 -4.7605 0.6463 -356.8185 -242.1849 -142.3271 -2.5423 -5.1893 -8.0315</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="2.941348"
                                 y3="-1.240223"
                                 z3="-0.026307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.64388"
                                 y3="-0.322441"
                                 z3="0.300287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.951568"
                                 y3="-1.064819"
                                 z3="0.550771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.617284"
                                 y3="1.088201"
                                 z3="0.063434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.562585"
                                 y3="-1.059522"
                                 z3="0.263015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.629953"
                                 y3="1.703111"
                                 z3="-0.205685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.623143"
                                 y3="-1.538517"
                                 z3="-0.767335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.882136"
                                 y3="1.931442"
                                 z3="0.113746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.792774"
                                 y3="-0.424376"
                                 z3="-0.009882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.835173"
                                 y3="0.968288"
                                 z3="-0.247071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.758506"
                                 y3="-1.947878"
                                 z3="1.188853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.661021"
                                 y3="-0.421128"
                                 z3="1.104456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.56048"
                                 y3="-2.139189"
                                 z3="0.448677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.661949"
                                 y3="2.784544"
                                 z3="-0.385868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.846865"
                                 y3="-0.684336"
                                 z3="-1.43222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.570737"
                                 y3="-2.068952"
                                 z3="-0.558896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.956631"
                                 y3="-2.225034"
                                 z3="-1.319918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.328955"
                                 y3="1.939875"
                                 z3="1.127163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.666412"
                                 y3="2.978107"
                                 z3="-0.162419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.660877"
                                 y3="1.556131"
                                 z3="-0.576463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.787105"
                                 y3="1.473722"
                                 z3="-0.457342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.747947"
                                 y3="-0.701704"
                                 z3="-0.221495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.715218 0.000000 4.929950 1.524440 0.000000 4.253642 1.430635 2.579401 0.000000 2.403096 1.414297 2.530573 2.458585 0.000000 3.746723 2.445714 3.859782 1.416383 2.802920 0.000000 5.621535 2.556588 1.553321 3.407828 3.382295 4.626687 0.000000 5.774519 2.578384 3.028761 1.520998 3.865852 2.542589 3.655956 0.000000 1.408935 2.458430 3.839870 2.846339 1.411116 2.432425 4.616857 4.366935 0.000000 2.479895 2.848032 4.371440 2.474942 2.447791 1.412173 5.141141 3.856973 1.413354 0.000000 4.905712 2.161940 1.106442 3.433180 2.652134 4.580304 2.177578 4.027438 4.045938 4.845661 0.000000 5.773740 2.173772 1.106448 2.745663 3.392228 4.130299 2.180274 2.668849 4.591084 4.896209 1.775562 0.000000 2.588876 2.184737 2.734060 3.457107 1.095516 3.898241 3.460484 4.759054 2.160882 3.430061 2.441753 3.709428 0.000000 4.639364 3.439383 4.746089 2.171610 3.899714 1.096808 5.442996 2.729426 3.423054 2.166681 5.543840 4.851756 4.994989 0.000000 5.982391 2.825897 2.208750 3.217126 3.826086 4.392329 1.105328 3.187948 4.859720 5.104627 3.106620 2.557057 4.155042 5.043784 0.000000 6.586174 3.514967 2.204847 4.367813 4.333456 5.656767 1.105777 4.393970 5.636781 6.208536 2.520609 2.511900 4.252893 6.442204 1.789930 0.000000 5.160763 2.822808 2.201273 3.832106 3.195395 4.833452 1.104939 4.397412 4.360804 5.072089 2.531798 3.102874 3.077523 5.729336 1.782941 1.791328 0.000000 6.262556 2.939605 3.082667 2.187850 4.254896 3.253871 3.971761 1.107580 4.885817 4.491377 3.929865 2.384349 5.044596 3.456622 3.702048 4.522777 4.844925 0.000000 6.248543 3.486156 4.115240 2.173344 4.631616 2.626934 4.656302 1.103771 4.854496 4.038272 5.108790 3.761518 5.614197 2.347054 4.052079 5.408923 5.338230 1.783230 0.000000 6.285475 2.892405 2.939925 2.191963 4.235219 3.314912 3.100759 1.106203 4.906978 4.546265 4.026002 2.595197 5.008339 3.547745 2.405537 3.737564 3.917384 1.777576 1.783930 0.000000 2.752286 3.946119 5.469507 3.465501 3.447423 2.183862 6.200037 4.726252 2.188993 1.098113 5.922827 5.975931 4.339568 2.497930 6.111400 7.278943 6.076830 5.376060 4.709986 5.449907 0.000000 0.989295 4.438946 5.763048 4.726541 3.241807 3.937673 6.448952 6.224442 1.986049 2.539337 5.819197 6.550706 3.560258 4.658791 6.705050 7.452942 6.005771 6.762068 6.546739 6.804179 2.389837 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9801052 1.0047256 0.7098002</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 18012 LenC2= 3452 LenP2D= 12340.</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= 124 RedAO= T EigKep= 5.80D-04 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">-424.562919420112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.641369676679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078450256567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.790402177034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149032500355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.796491863637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006089686603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804422948771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007931085133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696997763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274048993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804706318844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009321080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804709182520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002863676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804695966430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013216090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696096332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696139511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696234868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696239846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696239902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696239923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.804696239921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-424.804696240</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">4.233081744368e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.014590997853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.536477314941e+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=31105215.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   402653184 MDV=   372551850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551850 LenY=   372536033</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=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.72907844e-02 5.43706622e-01 -9.30814978e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 6 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">0.017278600 -0.029675310 0.002313192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494841 -0.009150351 0.006159960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998289 -0.007512864 0.008352426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006571265 0.018462522 -0.004029578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009441 -0.010332238 0.000694166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007593124 0.001827040 -0.001631961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005325963 -0.003597391 -0.003648877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004030629 0.008657920 -0.000748262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014034053 0.010548084 -0.000838593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939536 0.012198450 -0.001996558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705333 -0.005812874 0.002390160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004386572 0.005986905 0.001320013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916646 -0.005268419 0.001311190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001632666 0.005872760 -0.000695095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001283085 0.005183133 -0.004514892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006856138 -0.003617114 -0.000265225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003762660 -0.003421080 -0.003116664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007560856 -0.000158945 0.005221538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001872086 0.005004733 -0.000863742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008368142 -0.002577995 -0.001557165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008408716 0.002707927 -0.001341997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015056358 0.004675105 -0.002514036</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029675310</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007281036</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">-424.813278031828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813321884615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043852787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813316698695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005185920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329523934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012825239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329669850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329688814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329691693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329691757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329691779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813329691790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-424.813329692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.225822729674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.995889959823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.447696353160e+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=31103415.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   402653184 MDV=   372551850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551850 LenY=   372536033</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=   7750 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="124">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-18.786244 -9.959736 -9.907655 -9.904355 -9.902000 -9.900782 -9.895462 -9.893135 -9.888565 -9.883556 -0.962994 -0.774773 -0.707611 -0.688791 -0.653192 -0.612890 -0.569327 -0.533569 -0.528720 -0.468702 -0.432817 -0.415800 -0.393049 -0.379041 -0.369480 -0.365521 -0.350229 -0.344844 -0.333690 -0.322385 -0.320396 -0.298524 -0.289895 -0.280679 -0.270361 -0.214322 -0.185267 -0.032295 -0.017169 0.036980 0.085420 0.093730 0.099645 0.114340 0.124657 0.137220 0.139919 0.149391 0.153073 0.159210 0.169019 0.181054 0.187017 0.195178 0.202473 0.218369 0.227610 0.243607 0.258153 0.269565 0.276966 0.295137 0.303582 0.313061 0.326367 0.342738 0.352422 0.359384 0.371074 0.381184 0.393587 0.398544 0.405662 0.407423 0.420120 0.425282 0.444884 0.452669 0.487939 0.494212 0.505660 0.535128 0.560128 0.570802 0.617682 0.634878 0.662381 0.707185 0.711450 0.733841 0.761336 0.799656 0.872348 0.895185 0.913077 0.948147 0.969012 0.990026 1.009521 1.036149 1.064111 1.071447 1.089621 1.099368 1.111325 1.138686 1.167919 1.194382 1.208991 1.259352 1.320445 1.394614 1.442247 1.723252 22.299667 22.527145 22.584044 22.595136 22.638665 22.662785 22.689277 22.704656 22.799729 41.524216</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">29.117047 15.957118 15.955621 15.955690 15.954797 15.955191 15.957459 15.953651 15.956078 15.957763 2.582047 1.508484 1.478159 1.563405 1.526915 1.584151 1.424690 1.374437 1.683637 1.447052 1.237321 1.334816 1.159801 1.113555 1.051468 1.170424 1.190837 1.320118 1.331954 1.187342 1.515986 1.742314 1.259032 1.505056 1.479734 1.189618 1.608373 1.392926 1.620505 1.467837 1.101075 1.404147 1.481381 1.131837 1.182910 1.042526 1.070065 1.444808 1.057399 1.006301 1.068446 1.453690 1.446586 1.133363 1.490455 1.298707 1.090836 1.060627 1.302311 1.213717 1.241880 1.208987 1.239786 1.579054 1.552608 1.741319 1.747511 1.964589 1.845754 1.543899 1.886959 2.077903 2.111769 1.750629 1.875549 1.766145 2.048897 2.361651 2.037707 1.862348 2.193639 1.801891 1.709827 2.467828 2.110523 3.362059 2.240074 2.569226 2.606558 2.451138 2.267766 2.420031 3.039494 3.107379 3.018188 2.710684 2.988845 2.989840 2.932932 2.668916 2.826846 2.776483 2.640458 2.598815 2.616150 2.679488 2.839860 2.567699 2.758424 2.610789 2.674743 2.719506 2.911131 5.072285 57.410130 57.411822 57.407218 57.403222 57.395582 57.386922 57.391992 57.396081 57.385091 105.845725</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.225822729674D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT362.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T00:49:12.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C 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="22">-0.418255 0.440140 -0.550834 0.312006 -0.573444 -0.415805 -0.693419 -0.844710 0.333469 -0.454518 0.219918 0.219381 0.261153 0.236661 0.219791 0.220099 0.229830 0.230627 0.230799 0.227937 0.217113 0.352061</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-9.90078 -9.89546 -9.89314 -9.88857 -9.88356 -0.96299 -0.77477 -0.70761 -0.68879 -0.65319 -0.61289 -0.56933 -0.53357 -0.52872 -0.46870 -0.43282 -0.41580 -0.39305 -0.37904 -0.36948 -0.36552 -0.35023 -0.34484 -0.33369 -0.32238 -0.32040 -0.29852 -0.28989 -0.28068 -0.27036 -0.21432 -0.18527</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.03229 -0.01717 0.03698 0.08542 0.09373 0.09965 0.11434 0.12466 0.13722 0.13992 0.14939 0.15307 0.15921 0.16902 0.18105 0.18702 0.19518 0.20247 0.21837 0.22761 0.24361 0.25815 0.26956 0.27697 0.29514 0.30358 0.31306 0.32637 0.34274 0.35242 0.35938 0.37107 0.38118 0.39359 0.39854 0.40566 0.40742 0.42012 0.42528 0.44488 0.45267 0.48794 0.49421 0.50566 0.53513 0.56013 0.57080 0.61768 0.63488 0.66238 0.70719 0.71145 0.73384 0.76134 0.79966 0.87235 0.89518 0.91308 0.94815 0.96901 0.99003 1.00952 1.03615 1.06411 1.07145 1.08962 1.09937 1.11132 1.13869 1.16792 1.19438 1.20899 1.25935 1.32045 1.39461 1.44225 1.72325 22.29967 22.52715 22.58404 22.59514 22.63867 22.66279 22.68928 22.70466 22.79973 41.52422</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-18.78624 -9.95974 -9.90765 -9.90436 -9.90200 -9.90078 -9.89546 -9.89314 -9.88857 -9.88356 -0.96299 -0.77477 -0.70761 -0.68879 -0.65319 -0.61289 -0.56933 -0.53357 -0.52872 -0.46870 -0.43282 -0.41580 -0.39305 -0.37904 -0.36948 -0.36552 -0.35023 -0.34484 -0.33369 -0.32238 -0.32040 -0.29852 -0.28989 -0.28068 -0.27036 -0.21432 -0.18527 -0.03229 -0.01717 0.03698 0.08542 0.09373 0.09965 0.11434 0.12466 0.13722 0.13992 0.14939 0.15307 0.15921 0.16902 0.18105 0.18702 0.19518 0.20247 0.21837 0.22761 0.24361 0.25815 0.26956 0.27697 0.29514 0.30358 0.31306 0.32637 0.34274 0.35242 0.35938 0.37107 0.38118 0.39359 0.39854 0.40566 0.40742 0.42012 0.42528 0.44488 0.45267 0.48794 0.49421 0.50566 0.53513 0.56013 0.57080 0.61768 0.63488 0.66238 0.70719 0.71145 0.73384 0.76134 0.79966 0.87235 0.89518 0.91308 0.94815 0.96901 0.99003 1.00952 1.03615 1.06411 1.07145 1.08962 1.09937 1.11132 1.13869 1.16792 1.19438 1.20899 1.25935 1.32045 1.39461 1.44225 1.72325 22.29967 22.52715 22.58404 22.59514 22.63867 22.66279 22.68928 22.70466 22.79973 41.52422</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">1.13231 0.85944 0.94841 0.89894 0.97870 1.16392 1.31067 0.20903 0.41272 0.52657 1.17443 0.81392 0.75543 0.42246 0.90319 0.90538 0.76128 -0.12310 -0.20648 0.18602 1.17426 0.81422 0.72031 0.70328 0.88196 0.91346 0.87886 0.13555 0.17632 0.13703 1.17438 0.81397 0.75089 0.41601 0.89563 0.89819 0.78949 -0.05806 -0.18461 0.20359 1.17432 0.81404 0.74670 0.55303 0.90168 0.93322 0.80280 0.11899 0.23390 0.26329 1.17441 0.81404 0.75391 0.53037 0.90815 0.92830 0.77033 0.06215 0.19087 0.25004 1.17428 0.81437 0.72697 0.68042 0.90916 0.91439 0.87156 0.21112 0.23172 0.14839 1.17420 0.81430 0.72220 0.73386 0.89819 0.90902 0.92119 0.19768 0.23084 0.23374 1.17447 0.81403 0.77543 0.31376 0.81934 0.89209 0.81529 -0.02820 -0.06003 0.18785 1.17432 0.81416 0.74312 0.54010 0.92462 0.89406 0.81806 0.17577 0.04972 0.27521 0.51437 0.27004 0.51484 0.27352 0.51225 0.23254 0.51701 0.25668 0.51153 0.27155 0.51141 0.27176 0.51054 0.26187 0.50859 0.26105 0.51223 0.26008 0.51009 0.26290 0.51350 0.26947 0.48575 0.16315</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C 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="22">-0.440718 0.407464 -0.535239 0.300526 -0.541986 -0.382583 -0.682373 -0.835210 0.295979 -0.409131 0.215588 0.211642 0.255214 0.226307 0.216919 0.216831 0.227588 0.230357 0.227689 0.227006 0.217031 0.351100</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.49518090e-02 5.41134879e-01 -1.13069162e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0888 1.3754 -0.2874</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1760 -59.4254 -63.8947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4356 -2.6486 -1.0663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6560 -1.5934 -6.0627 4.4356 -2.6486 -1.0663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.0425 8.6087 3.3659 -2.3344 11.7397 -5.6864 3.6121 -1.7156 0.0551 -0.1672</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1113.0799 -691.2040 -146.8198 19.2500 -34.4752 12.4956 -13.0003 -3.9754 1.4469 -365.8094 -250.6594 -148.8562 -0.5135 -5.6763 -6.5960</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">-424.8133297</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.675E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.05E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6920694,-1.1846272,-4.5074423,3.2977853,-1.969138,-0.7927738</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0349518 0.5411349 -0.1130692</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="2.94134767"
                        y3="-1.24022344"
                        z3="-0.02630749">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000635411 -0.000319076 -0.000033136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070796 -0.000318541 0.000042487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000098329 0.000258646 0.000167615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000227736 0.000132440 -0.000042534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000266357 -0.000065905 0.000101787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000484876 0.000310573 -0.000029560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000078278 -0.000006690 -0.000215687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002446 -0.000072294 0.000013095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000637584 0.000624177 -0.000060527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000545249 -0.000480041 0.000042107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000068636 0.000024341 -0.000017494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000078230 -0.000186966 -0.000017762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000111214 0.000049565 -0.000036227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000026621 -0.000063212 0.000009373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010783 -0.000082762 0.000049816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000057487 0.000029885 -0.000060698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000059414 0.000059264 0.000077769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000038437 0.000031168 -0.000064674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000113040 -0.000055976 0.000050724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034655 0.000142545 -0.000024370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000129059 0.000027469 0.000002261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000100150 -0.000038610 0.000045636</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.64387958"
                        y3="-0.32244104"
                        z3="0.30028705"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.95156817"
                        y3="-1.06481916"
                        z3="0.55077118"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.61728408"
                        y3="1.08820088"
                        z3="0.06343362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.56258544"
                        y3="-1.05952215"
                        z3="0.26301491"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.62995312"
                        y3="1.70311068"
                        z3="-0.20568483"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6231427"
                        y3="-1.53851745"
                        z3="-0.76733493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.88213552"
                        y3="1.93144197"
                        z3="0.11374637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.79277427"
                        y3="-0.42437605"
                        z3="-0.00988181"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.83517304"
                        y3="0.96828779"
                        z3="-0.24707127"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.75850577"
                        y3="-1.94787755"
                        z3="1.18885303"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.66102116"
                        y3="-0.42112832"
                        z3="1.10445585"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.56048049"
                        y3="-2.1391894"
                        z3="0.44867694"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6619489"
                        y3="2.78454423"
                        z3="-0.38586825"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.84686464"
                        y3="-0.68433614"
                        z3="-1.4322201"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.57073736"
                        y3="-2.06895169"
                        z3="-0.55889559"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.95663142"
                        y3="-2.22503409"
                        z3="-1.31991805"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.32895494"
                        y3="1.93987524"
                        z3="1.12716339"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.66641247"
                        y3="2.97810651"
                        z3="-0.16241939"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.66087724"
                        y3="1.55613146"
                        z3="-0.57646341"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78710494"
                        y3="1.47372186"
                        z3="-0.45734188"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.74794719"
                        y3="-0.70170415"
                        z3="-0.22149532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080267</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O)]</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="2.94135"
                        y3="-1.24022"
                        z3="-0.02631"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.64388"
                        y3="-0.32244"
                        z3="0.30029"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.95157"
                        y3="-1.06482"
                        z3="0.55077"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.61728"
                        y3="1.0882"
                        z3="0.06343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.56259"
                        y3="-1.05952"
                        z3="0.26302"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.62995"
                        y3="1.70311"
                        z3="-0.20569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62314"
                        y3="-1.53852"
                        z3="-0.76734"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.88214"
                        y3="1.93144"
                        z3="0.11375"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.79277"
                        y3="-0.42438"
                        z3="-0.00988"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.83517"
                        y3="0.96829"
                        z3="-0.24707"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.75851"
                        y3="-1.94788"
                        z3="1.18885"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.66102"
                        y3="-0.42113"
                        z3="1.10446"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.56048"
                        y3="-2.13919"
                        z3="0.44868"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.66195"
                        y3="2.78454"
                        z3="-0.38587"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.84687"
                        y3="-0.68434"
                        z3="-1.43222"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.57074"
                        y3="-2.06895"
                        z3="-0.5589"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.95663"
                        y3="-2.22503"
                        z3="-1.31992"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.32896"
                        y3="1.93988"
                        z3="1.12716"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.66641"
                        y3="2.97811"
                        z3="-0.16242"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.66088"
                        y3="1.55613"
                        z3="-0.57646"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78711"
                        y3="1.47372"
                        z3="-0.45734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.74795"
                        y3="-0.7017"
                        z3="-0.2215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/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-25053.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=000080267-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 12 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="22">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 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="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000639 0.000205 0.032551 0.009657</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.697264e-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">503.7247203327</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="2.941348"
                                 y3="-1.240223"
                                 z3="-0.026307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.64388"
                                 y3="-0.322441"
                                 z3="0.300287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.951568"
                                 y3="-1.064819"
                                 z3="0.550771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.617284"
                                 y3="1.088201"
                                 z3="0.063434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.562585"
                                 y3="-1.059522"
                                 z3="0.263015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.629953"
                                 y3="1.703111"
                                 z3="-0.205685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.623143"
                                 y3="-1.538517"
                                 z3="-0.767335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.882136"
                                 y3="1.931442"
                                 z3="0.113746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.792774"
                                 y3="-0.424376"
                                 z3="-0.009882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.835173"
                                 y3="0.968288"
                                 z3="-0.247071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.758506"
                                 y3="-1.947878"
                                 z3="1.188853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.661021"
                                 y3="-0.421128"
                                 z3="1.104456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.56048"
                                 y3="-2.139189"
                                 z3="0.448677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.661949"
                                 y3="2.784544"
                                 z3="-0.385868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.846865"
                                 y3="-0.684336"
                                 z3="-1.43222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.570737"
                                 y3="-2.068952"
                                 z3="-0.558896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.956631"
                                 y3="-2.225034"
                                 z3="-1.319918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.328955"
                                 y3="1.939875"
                                 z3="1.127163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.666412"
                                 y3="2.978107"
                                 z3="-0.162419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.660877"
                                 y3="1.556131"
                                 z3="-0.576463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.787105"
                                 y3="1.473722"
                                 z3="-0.457342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.747947"
                                 y3="-0.701704"
                                 z3="-0.221495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.715218 0.000000 4.929951 1.524439 0.000000 4.253642 1.430635 2.579400 0.000000 2.403097 1.414297 2.530572 2.458584 0.000000 3.746724 2.445714 3.859781 1.416383 2.802920 0.000000 5.621536 2.556587 1.553321 3.407828 3.382295 4.626687 0.000000 5.774519 2.578384 3.028761 1.520999 3.865851 2.542590 3.655955 0.000000 1.408935 2.458430 3.839869 2.846339 1.411116 2.432425 4.616857 4.366936 0.000000 2.479895 2.848032 4.371440 2.474942 2.447791 1.412173 5.141141 3.856973 1.413354 0.000000 4.905713 2.161940 1.106442 3.433181 2.652134 4.580305 2.177578 4.027439 4.045938 4.845661 0.000000 5.773741 2.173772 1.106449 2.745662 3.392227 4.130299 2.180274 2.668849 4.591084 4.896209 1.775562 0.000000 2.588877 2.184737 2.734059 3.457107 1.095516 3.898241 3.460484 4.759053 2.160881 3.430061 2.441753 3.709427 0.000000 4.639363 3.439383 4.746089 2.171610 3.899714 1.096808 5.442996 2.729426 3.423054 2.166681 5.543840 4.851755 4.994988 0.000000 5.982392 2.825897 2.208750 3.217126 3.826086 4.392329 1.105327 3.187947 4.859720 5.104628 3.106620 2.557057 4.155042 5.043784 0.000000 6.586174 3.514966 2.204847 4.367813 4.333456 5.656767 1.105777 4.393970 5.636781 6.208536 2.520608 2.511901 4.252892 6.442204 1.789929 0.000000 5.160764 2.822807 2.201273 3.832106 3.195394 4.833452 1.104940 4.397412 4.360803 5.072089 2.531798 3.102875 3.077523 5.729335 1.782941 1.791328 0.000000 6.262556 2.939605 3.082667 2.187850 4.254896 3.253871 3.971760 1.107580 4.885817 4.491376 3.929865 2.384349 5.044595 3.456622 3.702047 4.522777 4.844925 0.000000 6.248543 3.486156 4.115241 2.173344 4.631616 2.626933 4.656302 1.103772 4.854495 4.038271 5.108791 3.761518 5.614197 2.347054 4.052080 5.408923 5.338231 1.783230 0.000000 6.285475 2.892404 2.939924 2.191962 4.235218 3.314912 3.100758 1.106203 4.906978 4.546265 4.026002 2.595196 5.008337 3.547745 2.405536 3.737563 3.917384 1.777575 1.783931 0.000000 2.752286 3.946120 5.469507 3.465501 3.447423 2.183862 6.200037 4.726252 2.188993 1.098113 5.922827 5.975931 4.339569 2.497929 6.111401 7.278943 6.076830 5.376060 4.709986 5.449907 0.000000 0.989294 4.438946 5.763048 4.726541 3.241807 3.937673 6.448952 6.224442 1.986049 2.539337 5.819197 6.550705 3.560258 4.658790 6.705050 7.452942 6.005770 6.762067 6.546738 6.804179 2.389837 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.029647"
                                 y3="-1.183807"
                                 z3="0.011154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.565282"
                                 y3="-0.305101"
                                 z3="-0.316274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.864416"
                                 y3="-1.061321"
                                 z3="-0.569841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.55458"
                                 y3="1.105131"
                                 z3="-0.075757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.649272"
                                 y3="-1.028816"
                                 z3="-0.279826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.685508"
                                 y3="1.733171"
                                 z3="0.196063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.531822"
                                 y3="-1.54587"
                                 z3="0.746437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.828687"
                                 y3="1.934384"
                                 z3="-0.125023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.872086"
                                 y3="-0.380741"
                                 z3="-0.004191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.898789"
                                 y3="1.011689"
                                 z3="0.236629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.660994"
                                 y3="-1.940523"
                                 z3="-1.210028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.580505"
                                 y3="-0.424126"
                                 z3="-1.122497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.659335"
                                 y3="-2.107955"
                                 z3="-0.468276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.70532"
                                 y3="2.814423"
                                 z3="0.379065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.765604"
                                 y3="-0.695955"
                                 z3="1.413324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.473278"
                                 y3="-2.086266"
                                 z3="0.535783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.858195"
                                 y3="-2.226363"
                                 z3="1.297842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.274696"
                                 y3="1.940474"
                                 z3="-1.138813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.624855"
                                 y3="2.982664"
                                 z3="0.154036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.603803"
                                 y3="1.548651"
                                 z3="0.563519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.844859"
                                 y3="1.52713"
                                 z3="0.449054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.830038"
                                 y3="-0.636861"
                                 z3="0.208452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9801053 1.0047255 0.7098002</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= 3570 NPrTT= 18012 LenC2= 3452 LenP2D= 12340.</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= 124 RedAO= T EigKep= 5.80D-04 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22.</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">-424.591828729457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.662551557849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070722828392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.800885636760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138334078911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.805802346787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004916710027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.812935695867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007133349080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813335035735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399339868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813347150822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012115087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813350061444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002910621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328147130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021914313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328230029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328294139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328375281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328380610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328380706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.813328380724</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">-424.813328380730</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">-424.813328381</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">4.225822709851e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.995889947907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.447696282080e+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=31103623.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66418 IEndB=       66418 NGot=   402653184 MDV=   372551642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551642 LenY=   372535825</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=   7750 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652836 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=31102829.</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= 7750 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.31D+02 9.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 5.73D+01 1.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.83D-01 4.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 5.81D-05 7.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 6.48D-09 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 6.67D-13 7.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 4.84D-16 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 302 with 69 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 98.78 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">130.074 1.042 107.621 -5.372 5.213 58.658</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">233.087 10.655 207.079 -15.883 17.353 91.800</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">PT593.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T00:51:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.78624 -9.95974 -9.90765 -9.90436 -9.90200 -9.90078 -9.89546 -9.89314 -9.88856 -9.88356 -0.96299 -0.77477 -0.70761 -0.68879 -0.65319 -0.61289 -0.56933 -0.53357 -0.52872 -0.46870 -0.43282 -0.41580 -0.39305 -0.37904 -0.36948 -0.36552 -0.35023 -0.34484 -0.33369 -0.32238 -0.32040 -0.29852 -0.28989 -0.28068 -0.27036 -0.21432 -0.18527</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.03229 -0.01717 0.03698 0.08542 0.09373 0.09964 0.11434 0.12466 0.13722 0.13992 0.14939 0.15307 0.15921 0.16902 0.18105 0.18702 0.19518 0.20247 0.21837 0.22761 0.24361 0.25815 0.26956 0.27697 0.29514 0.30358 0.31306 0.32637 0.34274 0.35242 0.35939 0.37107 0.38118 0.39359 0.39854 0.40566 0.40742 0.42012 0.42528 0.44488 0.45267 0.48794 0.49421 0.50566 0.53513 0.56013 0.57080 0.61768 0.63488 0.66238 0.70719 0.71145 0.73384 0.76134 0.79966 0.87235 0.89518 0.91308 0.94815 0.96901 0.99003 1.00952 1.03615 1.06411 1.07145 1.08962 1.09937 1.11132 1.13869 1.16792 1.19438 1.20899 1.25935 1.32044 1.39461 1.44225 1.72325 22.29967 22.52715 22.58404 22.59514 22.63867 22.66278 22.68928 22.70466 22.79973 41.52422</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C 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="22">-0.440718 0.407467 -0.535236 0.300538 -0.541991 -0.382582 -0.682387 -0.835215 0.295971 -0.409122 0.215587 0.211641 0.255213 0.226306 0.216923 0.216834 0.227589 0.230358 0.227690 0.227007 0.217027 0.351101</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.089618 0.407467 -0.108008 0.300538 -0.286778 -0.156276 -0.021040 -0.150161 0.295971 -0.192095</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.10697932e-02 5.40407048e-01 1.14431557e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30074408e+02 1.04206398e+00 1.07621344e+02 -5.37197152e+00 5.21287335e+00 5.86583713e+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">-17.2442 -7.7152 0.0006 0.0006 0.0010 6.5911 68.7827 118.1755 141.0779</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">68.6196 118.1648 141.0587 155.2063 208.6889 283.2430 310.4781 316.0038 345.1821 352.3476 438.1915 465.5525 473.1002 542.3410 615.8586 707.4311 727.1920 734.1183 793.4896 794.9296 887.1854 904.9494 920.6513 976.6546 996.8071 1037.8653 1050.8683 1065.1633 1118.7010 1151.2974 1179.3345 1202.4763 1247.2591 1265.9209 1287.0143 1312.8470 1383.5933 1385.0740 1401.5560 1439.7023 1468.2180 1470.8687 1473.9930 1486.5383 1495.0890 1496.1757 1589.2749 1632.8652 2968.7813 2978.1029 2991.2658 3039.9008 3043.2293 3075.3475 3077.8697 3082.8798 3108.3110 3134.1717 3145.3346 3582.0358</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.6474 3.0402 1.7722 1.5137 1.0964 3.5462 2.7441 2.5492 3.4566 1.1215 4.3452 3.2914 2.9728 3.9328 3.5933 5.4648 3.1135 2.9843 1.3672 1.2814 1.5088 3.2639 1.3271 1.8791 1.8447 1.5528 1.6718 1.7853 1.6793 1.2788 1.6350 1.8952 1.3715 3.2909 1.3449 1.5254 1.3393 3.2677 1.2860 2.5136 1.0486 1.0777 1.1045 1.1178 1.3066 2.0066 6.9013 6.4252 1.0380 1.0348 1.0599 1.1011 1.0966 1.0999 1.0987 1.1008 1.0873 1.0962 1.0920 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0073 0.0250 0.0208 0.0215 0.0281 0.1676 0.1559 0.1500 0.2427 0.0820 0.4916 0.4203 0.3920 0.6816 0.8030 1.6113 0.9701 0.9476 0.5072 0.4771 0.6997 1.5748 0.6627 1.0560 1.0800 0.9855 1.0878 1.1934 1.2383 0.9987 1.3398 1.6146 1.2571 3.1072 1.3125 1.5491 1.5106 3.6935 1.4884 3.0696 1.3318 1.3738 1.4138 1.4554 1.7208 2.6466 10.2702 10.0934 5.3900 5.4072 5.5877 5.9949 5.9836 6.1291 6.1322 6.1642 6.1892 6.3441 6.3653 8.0584</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0455 1.2240 2.9282 0.2295 0.3585 2.8512 5.9971 0.4405 3.3546 143.1109 5.8846 6.6060 3.8982 4.0255 5.3326 3.0929 2.9035 1.8638 39.5246 12.8606 20.2028 37.4603 0.1327 4.4811 7.2878 11.2824 31.1585 4.1028 56.4033 87.5931 45.4750 4.0052 8.9853 17.8855 20.4045 7.8120 11.1504 6.5360 14.5785 1.9480 13.3439 9.2940 11.3541 14.2348 30.3602 50.4697 34.9484 43.2649 40.1759 40.2088 34.7764 8.2103 23.6138 65.3538 23.0461 36.1090 16.8881 27.4966 3.7621 31.6387</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.07 0.06 -0.08 -0.03 -0.06 0.02 -0.05 -0.07 -0.01 0.01 -0.06 0.04 -0.06 -0.02 -0.02 0.03 -0.03 0.06 0.18 0.23 -0.01 0.02 -0.09 0.02 -0.04 0.01 -0.02 0.00 0.00 0.03 -0.10 -0.21 0.20 -0.15 -0.16 -0.25 -0.09 -0.02 -0.05 0.06 -0.04 0.08 0.23 0.37 -0.21 0.19 0.25 -0.05 0.31 0.29 0.22 0.03 -0.14 0.02 0.04 -0.08 -0.02 0.02 -0.08 0.04 0.02 0.03 0.03 -0.06 0.08 -0.08 -0.01 0.00 0.07 -0.01 0.00 0.10 -0.02 0.01 -0.01 -0.02 0.01 0.03 0.00 -0.01 0.13 -0.05 0.04 -0.15 0.16 -0.09 -0.14 0.00 -0.01 0.17 -0.02 0.01 0.01 -0.05 0.05 -0.19 -0.08 0.05 -0.05 -0.08 0.05 -0.05 0.01 -0.02 0.21 -0.06 0.06 -0.26 0.29 -0.14 -0.11 0.12 -0.09 -0.33 0.23 -0.12 -0.09 0.17 -0.09 0.25 -0.04 0.02 0.06 -0.13 0.03 0.33 -0.07 0.07 -0.34 -0.03 0.02 -0.03 -0.02 0.02 -0.11 0.01 -0.01 0.10 0.01 0.00 0.04 -0.01 0.00 0.04 0.01 -0.01 0.11 -0.01 0.00 0.03 0.07 -0.07 -0.02 -0.03 0.04 -0.11 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 0.04 0.00 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                  <atom elementType="H"
                        id="a18"
                        x3="-2.328955"
                        y3="1.939875"
                        z3="1.127163"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.666412"
                        y3="2.978107"
                        z3="-0.162419"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.660877"
                        y3="1.556131"
                        z3="-0.576463"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.787105"
                        y3="1.473722"
                        z3="-0.457342"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.747947"
                        y3="-0.701704"
                        z3="-0.221495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,3,6,10,5,4,2,9,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s4;s1s5;s6s9;s3;s3;s5;s6;s7;s7;s7;s8;s8;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
