<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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="-3.9653"
                        y3="0.3039"
                        z3="-0.0116"/>
                  <atom elementType="O" id="a2" x3="0.7428" y3="2.0355" z3="0.0226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.7076"
                        y3="-1.6296"
                        z3="0.0266"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2801"
                        y3="-0.1504"
                        z3="0.0458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6357"
                        y3="0.5567"
                        z3="0.0335"/>
                  <atom elementType="C" id="a6" x3="0.8970" y3="0.8164" z3="0.0229"/>
                  <atom elementType="C" id="a7" x3="2.2817" y3="0.2588" z3="0.0044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8005"
                        y3="-0.4099"
                        z3="0.0140"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4415"
                        y3="-1.1079"
                        z3="0.0089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3439"
                        y3="1.1332"
                        z3="-0.0168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.1654"
                        y3="-0.4758"
                        z3="-0.0243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7353"
                        y3="-1.6291"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.6376"
                        y3="0.6118"
                        z3="-0.0345"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.8332"
                        y3="-0.7693"
                        z3="-0.0304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.3584"
                        y3="0.4556"
                        z3="-0.0524"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2188"
                        y3="-0.7983"
                        z3="-0.8364"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2131"
                        y3="-0.7664"
                        z3="0.9502"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7086"
                        y3="1.1954"
                        z3="-0.8546"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7292"
                        y3="1.1885"
                        z3="0.9245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6192"
                        y3="-1.8135"
                        z3="0.0269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2139"
                        y3="2.2109"
                        z3="-0.0205"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.1751"
                        y3="-1.1165"
                        z3="-0.9131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.2045"
                        y3="-1.1004"
                        z3="0.8751"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.8884"
                        y3="-2.7044"
                        z3="-0.0051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.4929"
                        y3="1.2810"
                        z3="-0.0514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.8405"
                        y3="-1.1751"
                        z3="-0.0440"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.2950"
                        y3="-0.1087"
                        z3="-0.0627"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.3527"
                        y3="1.1155"
                        z3="0.8214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.3237"
                        y3="1.0996"
                        z3="-0.9373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.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=000080451.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 4 4 4 5 5 5 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 6 8 5 6 16 17 8 18 19 7 9 10 12 20 13 21 15 22 23 14 24 14 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3664 1.4312 1.2288 1.2233 1.529 1.5234 1.0963 1.0963 1.5138 1.0963 1.0963 1.4929 1.376 1.376 1.3949 1.0837 1.3949 1.0855 1.5138 1.0957 1.0957 1.3947 1.0862 1.3949 1.0861 1.0861 1.0935 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 5 5 5 6 6 16 4 4 4 8 8 18 2 2 4 6 6 9 1 1 3 7 7 12 7 7 13 1 1 1 15 15 22 9 9 14 10 10 14 12 12 13 11 11 11 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 6 16 17 16 17 17 8 18 19 18 19 19 4 7 7 9 10 10 3 5 5 12 20 20 13 21 21 15 22 23 22 23 23 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">115.4927 113.0441 108.4466 108.7036 108.6487 108.7699 109.1698 112.7692 109.5657 109.6095 108.0832 108.231 108.4792 122.1849 119.1402 118.6746 118.5977 118.6113 122.791 125.8601 108.8219 125.3169 118.6054 123.9615 117.433 118.5945 122.5819 118.8236 109.0143 109.462 109.4626 109.7395 109.7459 109.4023 119.999 120.0396 119.9615 120.0066 120.0153 119.9781 120.0035 119.9982 119.9983 110.9572 110.6024 110.6033 108.8426 108.8466 106.8749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 11 8 8 8 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 2 2 4 4 6 6 10 10 6 6 9 9 7 7 20 20 7 7 21 21 1 1 1 22 22 22 23 23 23 9 9 24 24 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 8 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">3 5 15 22 23 8 18 19 8 18 19 8 18 19 2 7 2 7 2 7 1 3 1 3 1 3 9 10 9 10 12 20 12 20 13 21 13 21 14 24 14 24 14 25 14 25 27 28 29 27 28 29 27 28 29 13 26 13 26 12 26 12 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.0036 -179.6375 -179.9971 -59.9535 59.9511 178.2608 57.8341 -61.0943 57.7165 -62.7102 178.3613 -60.8632 178.7101 59.7816 1.393 -178.7943 121.8222 -58.3652 -119.4453 60.3673 -179.3074 1.0563 -58.0345 122.3291 59.2625 -120.3738 179.8113 -0.2064 -0.0071 179.9751 179.9899 -0.1104 0.0085 179.9082 -179.9804 0.0051 0.001 179.9866 -0.0137 179.9765 -179.92 0.0702 -0.0052 179.9995 -179.9913 0.0134 -179.9993 -59.1048 59.1005 60.1286 -178.9769 -60.7716 -60.1226 60.7719 178.9772 0.0097 179.9985 -179.9805 0.0083 -0.0001 -179.9889 179.9951 0.0064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6024 LenP2D= 19830.</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= 178 RedAO= T EigKep= 8.98D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 8 out of a maximum of 151</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00347 0.00456 0.00558 0.00584 0.00858 0.01277 0.01905 0.02132 0.02156 0.02157 0.02157 0.02158 0.02207 0.02266 0.02290 0.02356 0.03314 0.03767 0.04134 0.04478 0.04768 0.04999 0.05326 0.05490 0.05683 0.05810 0.09339 0.09386 0.10883 0.12973 0.13132 0.13579 0.14393 0.15879 0.16000 0.16000 0.16000 0.16003 0.16012 0.16158 0.20758 0.21784 0.21879 0.21962 0.22002 0.22561 0.23254 0.24513 0.24998 0.25005 0.25394 0.27137 0.28354 0.29484 0.30083 0.30980 0.31480 0.33767 0.34094 0.34112 0.34126 0.34162 0.34170 0.34242 0.34337 0.34451 0.35171 0.35269 0.35271 0.35313 0.35350 0.36280 0.42494 0.43359 0.45418 0.46483 0.49440 0.50078 0.51301 0.87315 0.92969</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.16197707D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088551 0.00000046</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000082 0.00000081</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">2.63653 2.82836 2.39583 2.37127 2.89986 2.89021 2.09294 2.09288 2.86919 2.08856 2.08860 2.84087 2.68633 2.68707 2.66702 2.06917 2.66116 2.06955 2.88162 2.08843 2.08841 2.67301 2.06998 2.67679 2.07010 2.07074 2.08874 2.08503 2.08503 2.02753 1.96282 1.92211 1.92231 1.90993 1.91004 1.83208 1.95019 1.93715 1.93726 1.90414 1.90374 1.82705 2.10829 2.10534 2.06956 2.13815 2.06554 2.07950 2.14693 1.92987 2.20638 2.09981 2.10241 2.08097 2.10320 2.05940 2.12059 1.86283 1.88987 1.88995 1.96607 1.96616 1.88625 2.09622 2.09289 2.09407 2.09438 2.09479 2.09401 2.09327 2.09435 2.09557 1.91665 1.93614 1.93615 1.89148 1.89147 1.89074 0.00030 3.14155 3.13964 -1.02265 1.01859 3.13702 1.00731 -1.01690 1.00181 -1.12791 3.13108 -1.01067 -3.14038 1.11860 -0.00188 3.13985 2.14019 -1.00126 -2.14430 0.99743 3.14093 -0.00102 -0.99368 2.14756 0.99251 -2.14944 -3.14069 0.00090 0.00076 -3.14084 -3.14155 0.00016 0.00005 -3.14142 3.14154 -0.00003 -0.00006 3.14155 0.00001 -3.14157 3.14148 -0.00010 0.00002 -3.14158 3.14159 -0.00001 3.14148 -1.05127 1.05105 1.06962 -3.12313 -1.02080 -1.06970 1.02073 3.12306 -0.00005 3.14157 3.14153 -0.00003 0.00003 -3.14158 -3.14155 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">-0.00003 0.00008 -0.00002 0.00008 0.00003 0.00002 -0.00001 0.00000 0.00008 0.00000 -0.00001 0.00008 0.00004 0.00002 0.00002 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">-0.00006 0.00037 0.00005 0.00002 0.00003 0.00002 0.00002 0.00000 0.00005 0.00002 0.00000 0.00004 0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00011 -0.00004 0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00006 0.00001 0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00006 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00009 -0.00011 -0.00012 0.00009 0.00009 0.00012 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00004 0.00003 0.00002 0.00004 0.00036 0.00039 0.00041 0.00037 0.00041 0.00043 0.00040 0.00044 0.00046 -0.00020 -0.00005 -0.00022 -0.00006 -0.00023 -0.00007 -0.00032 -0.00028 -0.00035 -0.00030 -0.00037 -0.00033 0.00012 0.00013 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00014 0.00015 0.00013 -0.00016 -0.00015 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">-0.00005 0.00002 -0.00007 0.00006 0.00010 0.00005 -0.00003 -0.00001 0.00024 -0.00002 -0.00005 0.00023 0.00003 0.00000 0.00001 0.00006 0.00007 0.00001 0.00009 0.00003 0.00003 0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00023 -0.00006 0.00007 0.00007 -0.00009 -0.00007 0.00009 -0.00014 -0.00001 0.00006 -0.00012 0.00004 0.00019 0.00018 0.00010 -0.00028 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00011 -0.00011 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00008 0.00001 -0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00009 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00019 0.00000 0.00027 0.00031 0.00023 0.00047 0.00073 0.00047 0.00058 0.00084 0.00058 0.00039 0.00065 0.00038 0.00030 0.00017 0.00028 0.00015 0.00030 0.00017 -0.00071 -0.00052 -0.00090 -0.00070 -0.00072 -0.00053 -0.00011 -0.00015 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00005 -0.00007 -0.00002 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">-0.00011 0.00039 -0.00003 0.00008 0.00013 0.00007 -0.00002 -0.00001 0.00029 -0.00001 -0.00005 0.00027 0.00006 0.00000 0.00005 0.00006 0.00009 0.00002 0.00004 0.00001 0.00001 0.00006 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00003 0.00012 -0.00010 0.00007 0.00009 -0.00008 -0.00002 0.00006 -0.00020 0.00001 0.00010 -0.00013 0.00009 0.00014 0.00016 0.00006 -0.00022 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00010 -0.00012 -0.00006 -0.00012 -0.00011 0.00011 0.00011 0.00004 -0.00001 -0.00006 0.00006 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00027 -0.00004 0.00030 0.00034 0.00026 0.00083 0.00112 0.00088 0.00095 0.00125 0.00100 0.00079 0.00108 0.00084 0.00010 0.00012 0.00007 0.00009 0.00008 0.00010 -0.00104 -0.00079 -0.00125 -0.00101 -0.00110 -0.00085 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00009 0.00008 0.00011 -0.00014 -0.00015 -0.00012 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">2.63642 2.82875 2.39581 2.37135 2.89999 2.89028 2.09292 2.09287 2.86948 2.08855 2.08856 2.84115 2.68640 2.68708 2.66707 2.06922 2.66124 2.06957 2.88167 2.08844 2.08842 2.67307 2.07000 2.67682 2.07012 2.07078 2.08878 2.08506 2.08506 2.02765 1.96272 1.92218 1.92240 1.90985 1.91002 1.83213 1.95000 1.93716 1.93735 1.90402 1.90383 1.82719 2.10845 2.10539 2.06934 2.13818 2.06552 2.07949 2.14696 1.92989 2.20633 2.09981 2.10240 2.08097 2.10322 2.05950 2.12046 1.86277 1.88975 1.88984 1.96618 1.96628 1.88629 2.09622 2.09284 2.09413 2.09436 2.09477 2.09405 2.09327 2.09438 2.09553 1.91659 1.93615 1.93616 1.89149 1.89148 1.89075 0.00003 3.14152 3.13995 -1.02231 1.01886 3.13785 1.00843 -1.01602 1.00276 -1.12666 3.13208 -1.00988 -3.13930 1.11944 -0.00178 3.13997 2.14026 -1.00117 -2.14422 0.99753 3.13990 -0.00181 -0.99492 2.14655 0.99142 -2.15029 -3.14068 0.00088 0.00076 -3.14088 -3.14159 0.00013 0.00005 -3.14143 3.14155 -0.00002 -0.00008 3.14154 0.00002 -3.14156 3.14149 -0.00008 0.00004 -3.14155 -3.14157 0.00002 3.14145 -1.05132 1.05104 1.06972 -3.12305 -1.02070 -1.06984 1.02058 3.12294 -0.00006 3.14157 3.14152 -0.00004 0.00003 3.14158 -3.14156 -0.00001</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">0.000082 0.000018 0.003883 0.000886</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.026299e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 4 4 4 5 5 5 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 6 8 5 6 16 17 8 18 19 7 9 10 12 20 13 21 15 22 23 14 24 14 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3952 1.4967 1.2678 1.2548 1.5345 1.5294 1.1075 1.1075 1.5183 1.1052 1.1052 1.5033 1.4215 1.4219 1.4113 1.095 1.4082 1.0952 1.5249 1.1051 1.1051 1.4145 1.0954 1.4165 1.0954 1.0958 1.1053 1.1034 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 5 5 5 6 6 16 4 4 4 8 8 18 2 2 4 6 6 9 1 1 3 7 7 12 7 7 13 1 1 1 15 15 22 9 9 14 10 10 14 12 12 13 11 11 11 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 6 16 17 16 17 17 8 18 19 18 19 19 4 7 7 9 10 10 3 5 5 12 20 20 13 21 21 15 22 23 22 23 23 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.1691 112.4613 110.1287 110.1404 109.4309 109.4372 104.9702 111.7378 110.9907 110.9965 109.0993 109.076 104.682 120.7961 120.6269 118.577 122.5067 118.3467 119.1466 123.01 110.5735 126.4165 120.3101 120.4592 119.2308 120.5044 117.9949 121.5007 106.7322 108.2816 108.2862 112.6473 112.6528 108.0739 120.1046 119.914 119.9815 119.9991 120.0228 119.9782 119.9354 119.9972 120.0674 109.816 110.9325 110.9332 108.3738 108.3732 108.3313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 11 8 8 8 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 2 2 4 4 6 6 10 10 6 6 9 9 7 7 20 20 7 7 21 21 1 1 1 22 22 22 23 23 23 9 9 24 24 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">3 5 15 22 23 8 18 19 8 18 19 8 18 19 2 7 2 7 2 7 1 3 1 3 1 3 9 10 9 10 12 20 12 20 13 21 13 21 14 24 14 24 14 25 14 25 27 28 29 27 28 29 27 28 29 13 26 13 26 12 26 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.0174 179.9978 179.8883 -58.5935 58.361 179.7381 57.7143 -58.264 57.3995 -64.6242 179.3975 -57.9068 -179.9306 64.0911 -0.108 179.9 122.624 -57.368 -122.8594 57.1485 179.9622 -0.0583 -56.9334 123.0461 56.8667 -123.1538 -179.9483 0.0513 0.0437 -179.9567 -179.9975 0.0092 0.0029 -179.9904 179.9968 -0.0018 -0.0036 179.9978 0.0003 -179.9989 179.9936 -0.0056 0.0012 -179.999 -180.0003 -0.0005 179.9935 -60.2336 60.2208 61.285 -178.9421 -58.4877 -61.2892 58.4837 178.9381 -0.0027 179.9988 179.9964 -0.002 0.002 180.0004 -179.9978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.9653"
                                 y3="0.3039"
                                 z3="-0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.7428" y3="2.0355" z3="0.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.7076"
                                 y3="-1.6296"
                                 z3="0.0266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2801"
                                 y3="-0.1504"
                                 z3="0.0458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6357"
                                 y3="0.5567"
                                 z3="0.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.8970" y3="0.8164" z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.2817" y3="0.2588" z3="0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8005"
                                 y3="-0.4099"
                                 z3="0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.4415"
                                 y3="-1.1079"
                                 z3="0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3439"
                                 y3="1.1332"
                                 z3="-0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.1654"
                                 y3="-0.4758"
                                 z3="-0.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.7353"
                                 y3="-1.6291"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.6376"
                                 y3="0.6118"
                                 z3="-0.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.8332"
                                 y3="-0.7693"
                                 z3="-0.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.3584"
                                 y3="0.4556"
                                 z3="-0.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.2188"
                                 y3="-0.7983"
                                 z3="-0.8364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2131"
                                 y3="-0.7664"
                                 z3="0.9502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7086"
                                 y3="1.1954"
                                 z3="-0.8546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.7292"
                                 y3="1.1885"
                                 z3="0.9245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.6192"
                                 y3="-1.8135"
                                 z3="0.0269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.2139"
                                 y3="2.2109"
                                 z3="-0.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.1751"
                                 y3="-1.1165"
                                 z3="-0.9131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.2045"
                                 y3="-1.1004"
                                 z3="0.8751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.8884"
                                 y3="-2.7044"
                                 z3="-0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.4929"
                                 y3="1.2810"
                                 z3="-0.0514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.8405"
                                 y3="-1.1751"
                                 z3="-0.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.2950"
                                 y3="-0.1087"
                                 z3="-0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.3527"
                                 y3="1.1155"
                                 z3="0.8214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.3237"
                                 y3="1.0996"
                                 z3="-0.9373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1230428 0.1957816 0.1800869</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="|"
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                             dictRef="g:totaloccup"
                             rows="178">1.13232 0.85931 0.94951 0.87810 0.99435 1.19795 1.26255 0.11386 0.37679 0.45944 1.13247 0.85921 0.97272 0.85495 1.35362 1.08980 0.95188 0.44170 0.19892 0.34656 1.13248 0.85921 0.97450 0.84161 1.31265 1.07494 1.01346 0.44128 0.19688 0.37480 1.17418 0.81414 0.72317 0.64521 0.86236 0.91282 0.93497 0.08833 0.13058 0.22215 1.17418 0.81413 0.72347 0.65031 0.85176 0.90701 0.95053 0.07897 0.12950 0.24686 1.17459 0.81368 0.79234 0.33948 0.94595 0.87324 0.66266 0.04940 0.05952 0.17126 1.17429 0.81376 0.75844 0.40925 0.91972 0.93929 0.79286 -0.08364 -0.24929 0.22651 1.17457 0.81394 0.80290 0.23111 0.86160 0.88183 0.72356 0.04331 0.07515 0.16837 1.17432 0.81394 0.75332 0.55025 0.95062 0.94465 0.75162 0.08721 0.08566 0.23428 1.17434 0.81398 0.75499 0.53389 0.92888 0.97143 0.73850 0.03864 0.20048 0.20797 1.17432 0.81426 0.74902 0.57249 0.75540 0.88358 0.98484 0.01634 0.09170 0.19459 1.17437 0.81405 0.75425 0.52131 0.92510 0.94880 0.75349 -0.02495 0.16383 0.23910 1.17438 0.81409 0.75591 0.51817 0.94291 0.93103 0.75130 0.08771 0.01885 0.24171 1.17440 0.81410 0.75957 0.50996 0.94740 0.92815 0.74331 0.13510 -0.01485 0.23385 1.17418 0.81434 0.72677 0.67248 0.89094 0.90781 0.93918 0.15047 0.17539 0.23042 0.51087 0.23968 0.51073 0.23834 0.50864 0.23014 0.50883 0.22968 0.52192 0.21296 0.51394 0.20226 0.51818 0.25870 0.51818 0.25872 0.52050 0.24303 0.52024 0.24145 0.51994 0.24149 0.51190 0.27321 0.51252 0.25775 0.51252 0.25773</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0692 -1.4286 -0.0307</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9983 -95.1387 -88.2997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6798 -0.0288 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.8139 -13.3265 -6.4875 -3.6798 -0.0288 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.8813 -8.4577 0.6306 39.0937 -5.1710 -1.8145 -9.2311 2.7010 -0.3444 -0.5909</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5702.1038 -688.1667 -114.5215 87.8180 -4.2563 -30.1612 -0.0488 -0.3946 0.2514 -1223.0441 -1212.5334 -131.1327 0.9426 -0.5049 11.0917</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="-4.022335"
                                 y3="0.334409"
                                 z3="-0.010607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.724339"
                                 y3="2.067071"
                                 z3="-0.018379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.750616"
                                 y3="-1.617865"
                                 z3="-0.005782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.297598"
                                 y3="-0.143685"
                                 z3="-0.002733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.640931"
                                 y3="0.598099"
                                 z3="-0.007071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.897167"
                                 y3="0.811124"
                                 z3="-0.008703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.283107"
                                 y3="0.22878"
                                 z3="-0.003037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.814939"
                                 y3="-0.364694"
                                 z3="-0.007502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.522983"
                                 y3="-1.172348"
                                 z3="0.006718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.390323"
                                 y3="1.120947"
                                 z3="-0.007677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.266664"
                                 y3="-0.497317"
                                 z3="-0.011413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.844107"
                                 y3="-1.66878"
                                 z3="0.011776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.708207"
                                 y3="0.624709"
                                 z3="-0.002609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.938698"
                                 y3="-0.772874"
                                 z3="0.007162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.443162"
                                 y3="0.472808"
                                 z3="-0.012037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.232963"
                                 y3="-0.820212"
                                 z3="-0.877244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.23265"
                                 y3="-0.809784"
                                 z3="0.879684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.72119"
                                 y3="1.266647"
                                 z3="-0.883487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.72512"
                                 y3="1.269999"
                                 z3="0.866438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.68634"
                                 y3="-1.878707"
                                 z3="0.010283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.183863"
                                 y3="2.196443"
                                 z3="-0.01523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.2495"
                                 y3="-1.145969"
                                 z3="-0.906011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.250565"
                                 y3="-1.14626"
                                 z3="0.882986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.021478"
                                 y3="-2.749685"
                                 z3="0.019273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.555389"
                                 y3="1.319172"
                                 z3="-0.006224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.96373"
                                 y3="-1.160237"
                                 z3="0.011121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.39381"
                                 y3="-0.091096"
                                 z3="-0.012766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.422334"
                                 y3="1.118251"
                                 z3="0.882586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.421154"
                                 y3="1.118552"
                                 z3="-0.906414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.053028 0.000000 2.329950 5.065000 0.000000 3.755303 2.435579 2.861906 0.000000 2.395961 2.784333 2.478285 1.534537 0.000000 4.942546 1.267820 4.382500 1.529431 2.547023 0.000000 6.306332 2.410250 5.361760 2.607446 3.941382 1.503325 0.000000 1.395192 4.294193 1.254821 2.527028 1.518310 3.893877 5.132476 0.000000 6.716533 3.705346 5.292399 3.002319 4.524694 2.564698 1.421547 5.398696 0.000000 7.454271 2.828911 6.724003 3.898728 5.058348 2.512333 1.421938 6.380627 2.451874 0.000000 1.496705 6.516768 2.754298 4.981641 3.787598 6.301178 7.584612 2.455313 7.818862 8.806942 0.000000 8.117523 4.867283 6.594943 4.413599 5.935044 3.851597 2.457168 6.785566 1.411325 2.826459 9.185806 0.000000 8.735371 4.236964 7.788657 5.064436 6.349195 3.815601 2.457207 7.587929 2.829258 1.408224 10.037782 2.450911 0.000000 9.029203 5.082003 7.735613 5.273971 6.720959 4.340884 2.838234 7.764387 2.448521 2.446271 10.209098 1.414495 1.416495 0.000000 2.424781 7.342669 4.243330 6.176415 4.803868 7.348122 8.729686 3.723632 9.115847 9.854823 1.524890 10.507849 11.152408 11.449840 0.000000 4.055064 3.160772 2.781055 1.107536 2.179720 2.166290 2.862732 2.762344 2.915584 4.201481 5.117819 4.258278 5.221872 5.246951 6.402113 0.000000 4.057525 3.162063 2.788762 1.107504 2.179846 2.166347 2.861267 2.766482 2.913252 4.200127 5.121815 4.255712 5.219988 5.244568 6.403958 1.756959 0.000000 2.631778 2.714720 3.185984 2.188921 1.105216 2.797953 4.229274 2.150561 4.975356 5.188047 4.054932 6.355373 6.521133 7.021895 4.866891 2.563169 3.104205 0.000000 2.630919 2.723614 3.186247 2.189013 1.105240 2.802289 4.231549 2.150279 4.974993 5.191729 4.054204 6.354774 6.523751 7.022688 4.864891 3.104180 2.559910 1.749932 0.000000 6.122687 4.061457 4.444645 2.635618 4.147964 2.803273 2.190390 4.749112 1.094955 3.449899 7.088934 2.167956 3.924147 3.435215 8.462797 2.364708 2.362409 4.722641 4.720742 0.000000 7.442882 2.462926 7.054578 4.194870 5.082658 2.673599 2.164072 6.522661 3.433074 1.095160 8.869486 3.921301 2.189551 3.449173 9.780110 4.638748 4.637978 5.067340 5.072844 4.341667 0.000000 2.121133 6.840926 2.697688 5.132428 4.107510 6.512825 7.710089 2.710129 7.825936 8.977330 1.105147 9.154745 10.154180 10.235842 2.201013 5.027185 5.335777 4.274365 4.625985 7.034371 9.115198 0.000000 2.121187 6.843788 2.694822 5.130451 4.106634 6.513145 7.709214 2.708521 7.822824 8.977664 1.105140 9.151235 10.153706 10.233648 2.201076 5.327385 5.029184 4.625909 4.274031 7.029846 9.117019 1.788997 0.000000 8.614839 5.837266 6.866068 5.044417 6.578087 4.737241 3.448722 7.240545 2.175692 3.921845 9.557389 1.095386 3.443633 2.179270 10.949618 4.756772 4.754064 7.065701 7.063917 2.492298 5.016669 9.454051 9.449219 0.000000 9.628218 4.888614 8.809989 6.033028 7.232356 4.685846 3.449173 8.538021 3.924707 2.174122 10.973445 3.443351 1.095450 2.181088 12.028367 6.232228 6.230464 7.329458 7.332787 5.019586 2.528601 11.119000 11.119249 4.348463 0.000000 10.097323 6.153666 8.726369 6.343327 7.805315 5.436609 3.934025 8.814662 3.440770 3.438979 11.249965 2.179774 2.182329 1.095791 12.513926 6.269275 6.266765 8.108519 8.109009 4.337310 4.358401 11.250682 11.248144 2.509731 2.512870 0.000000 3.398220 8.400122 4.887773 7.096413 5.794017 8.339922 9.682207 4.587040 9.975584 10.852032 2.165586 11.348148 12.123171 12.351354 1.105313 7.249597 7.252254 5.897477 5.895729 9.254469 10.822200 2.551217 2.551321 11.720832 13.025769 13.400279 0.000000 2.678096 7.265462 4.664445 6.315747 4.891203 7.379961 8.795465 4.000586 9.275381 9.852960 2.178272 10.673597 11.176587 11.550575 1.103350 6.720339 6.483018 5.024121 4.699693 8.688686 9.708121 3.114693 2.549717 11.170472 12.012336 12.624007 1.791072 0.000000 2.677999 7.262669 4.666044 6.317263 4.891852 7.379581 8.796132 4.001606 9.277910 9.852553 2.178281 10.676511 11.176914 11.552417 1.103350 6.484856 6.723556 4.702352 5.021820 8.692258 9.706308 2.549672 3.114740 11.174467 12.012001 12.626167 1.791065 1.789000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0681579 0.1895721 0.1744128</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= 173 173 174 174 174 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 5987 LenP2D= 19629.</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= 178 RedAO= T EigKep= 1.01D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-690.129335789105</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.237033944101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107698154995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.339155366068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102121421967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.804733386524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.534421979544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.411875166074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.607141779550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451191362600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039316196526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459466803814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008275441214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459723113753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256309939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459743187369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020073616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459745578115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002390747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881261169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135683054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881372057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881390921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881475966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881479669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881480235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881480265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.459881480268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.459881480</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.881295155434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.424223105760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.139532083844e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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">2.72085538e-02 -5.62035831e-01 -1.20625976e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677391 0.018650159 -0.000292613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013991684 0.053726915 -0.000128014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004185295 -0.044978529 -0.000013518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005956897 0.005012325 -0.000926091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005866234 -0.001279744 -0.000360695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005443909 -0.033652443 0.000634358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047305694 0.008696968 0.000580629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026728428 0.036481034 0.001182415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012778015 -0.030673496 0.000076732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027894022 0.016852166 -0.000547009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029125271 -0.012149128 -0.000457815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947149 -0.014214461 0.000067269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008563388 0.009969115 -0.000167792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012246716 -0.006143939 -0.000167074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382230 0.008799383 0.000000178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001844150 -0.008290056 -0.001479439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938634 -0.008102568 0.001870069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001511854 0.007610013 -0.000821874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798754 0.007496307 0.000908144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007613675 -0.000154912 0.000075596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007399013 0.004443114 0.000106885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738735 -0.007287175 -0.003274512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001653347 -0.007226275 0.003477143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317941 -0.006415705 0.000012933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005255253 0.003862324 -0.000105193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006209272 -0.002572340 -0.000095139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005143396 -0.004052193 -0.000052500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312979 0.002841722 0.005731825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140302 0.002751420 -0.005834900</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053726915</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013435479</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">-690.475843910454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895764425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051853971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475896038772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895972088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475896214381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475896215378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475896215544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475896215553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475896215562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.475896216</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.870821430523e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.394472188324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125373163598e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.803094 -18.760129 -18.756835 -10.027947 -9.992863 -9.956562 -9.926311 -9.923893 -9.923861 -9.920979 -9.919387 -9.917088 -9.914774 -9.913146 -9.896071 -1.005290 -0.951642 -0.927881 -0.790470 -0.734216 -0.707090 -0.694772 -0.688236 -0.632654 -0.581328 -0.563677 -0.551497 -0.508866 -0.493477 -0.471660 -0.446948 -0.444184 -0.424365 -0.417892 -0.408703 -0.405933 -0.389463 -0.386296 -0.379603 -0.367603 -0.354189 -0.347999 -0.344188 -0.333974 -0.327547 -0.321168 -0.313985 -0.309146 -0.305235 -0.299061 -0.255435 -0.241658 -0.238475 -0.228258 -0.206009 -0.098877 -0.050552 -0.044770 -0.011140 0.053164 0.080382 0.084701 0.095808 0.097752 0.107459 0.112768 0.121031 0.129041 0.149068 0.152297 0.153547 0.156217 0.163546 0.170924 0.178923 0.182847 0.187280 0.189998 0.200634 0.204707 0.215983 0.227589 0.228120 0.248306 0.251769 0.262824 0.263683 0.269840 0.270403 0.277081 0.287815 0.289955 0.299065 0.311607 0.317679 0.328356 0.332773 0.342564 0.356048 0.357092 0.369099 0.376586 0.385363 0.392191 0.396305 0.406467 0.409189 0.421948 0.426706 0.447605 0.451305 0.469178 0.473777 0.477920 0.483219 0.512090 0.520698 0.533322 0.565498 0.588721 0.606994 0.612699 0.629733 0.655139 0.669182 0.702866 0.712148 0.756579 0.778402 0.795640 0.795800 0.834467 0.837070 0.861475 0.878983 0.897372 0.900397 0.926684 0.938890 0.945548 0.957650 0.976556 0.998450 1.037323 1.044690 1.060950 1.064169 1.078250 1.081319 1.111267 1.126333 1.141828 1.169286 1.200389 1.248502 1.265175 1.298624 1.356625 1.447482 1.491305 1.644512 1.663190 1.734010 22.301495 22.422956 22.486664 22.495716 22.541300 22.575811 22.602748 22.616905 22.666178 22.677344 22.683577 22.765256 41.507495 41.538903 41.544016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.115645 29.117221 29.117132 15.957178 15.955817 15.959790 15.953482 15.956070 15.954462 15.955525 15.955666 15.954488 15.955452 15.955330 15.956589 2.484731 2.613376 2.812330 1.511141 1.512653 1.579882 1.562522 1.619524 1.580876 1.596607 1.504317 1.518530 1.592574 1.475352 1.274195 1.430050 1.068189 0.979299 1.429948 1.815979 1.717679 1.607650 1.197769 1.262152 1.818790 1.260939 1.204598 1.608021 1.429250 1.119421 1.549294 1.471371 1.481229 1.415049 2.124934 2.249583 1.189242 1.288352 2.390417 2.373408 1.742118 1.386768 2.247258 1.712995 2.145644 1.233316 1.221510 1.083335 1.757318 1.139082 1.281782 1.139005 1.222004 1.584808 1.263368 1.225490 1.245181 1.119570 1.653629 1.404304 1.791934 1.171499 1.347259 1.775924 0.941805 1.363509 1.703099 1.669630 1.318815 1.008756 1.256790 1.266947 1.456716 1.698702 1.569896 1.172507 1.518894 1.831372 1.245515 1.256995 1.687007 2.097319 1.751241 1.332838 1.795097 1.895195 1.443267 2.111456 2.281222 1.956005 1.433284 2.075591 2.331953 2.075384 1.333687 2.349803 2.300815 1.434800 2.680577 1.509704 3.100046 2.322507 2.498985 2.055890 2.210685 2.738971 2.798393 2.155332 2.138318 2.488208 2.691415 2.819917 2.204827 2.449467 2.658728 2.512596 2.385914 2.680323 2.979578 2.978883 2.830704 2.775099 2.979834 3.064611 3.057711 2.970970 2.930047 2.940429 2.747033 3.054139 2.460852 2.514639 2.603498 2.583251 2.769151 2.679267 2.850752 2.585742 2.992042 2.776704 2.646864 2.733408 2.802899 2.874672 2.905726 5.080068 5.141195 5.331074 57.409951 57.404874 57.407933 57.409947 57.405895 57.408317 57.397885 57.384264 57.392847 57.381943 57.391551 57.380060 105.850229 105.844172 105.841937</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.870821430523D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1233.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T23:36:17.000+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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.224187 -0.201845 -0.221803 -0.507906 -0.526711 0.117882 0.298823 0.223666 -0.345868 -0.363100 -0.236528 -0.269351 -0.236064 -0.230980 -0.681976 0.249450 0.250929 0.261214 0.261489 0.265119 0.283806 0.223122 0.223105 0.236474 0.238313 0.238568 0.214887 0.229724 0.229748</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="50">-9.95656 -9.92631 -9.92389 -9.92386 -9.92098 -9.91939 -9.91709 -9.91477 -9.91315 -9.89607 -1.00529 -0.95164 -0.92788 -0.79047 -0.73422 -0.70709 -0.69477 -0.68824 -0.63265 -0.58133 -0.56368 -0.55150 -0.50887 -0.49348 -0.47166 -0.44695 -0.44418 -0.42436 -0.41789 -0.40870 -0.40593 -0.38946 -0.38630 -0.37960 -0.36760 -0.35419 -0.34800 -0.34419 -0.33397 -0.32755 -0.32117 -0.31399 -0.30915 -0.30524 -0.29906 -0.25543 -0.24166 -0.23848 -0.22826 -0.20601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.09888 -0.05055 -0.04477 -0.01114 0.05316 0.08038 0.08470 0.09581 0.09775 0.10746 0.11277 0.12103 0.12904 0.14907 0.15230 0.15355 0.15622 0.16355 0.17092 0.17892 0.18285 0.18728 0.19000 0.20063 0.20471 0.21598 0.22759 0.22812 0.24831 0.25177 0.26282 0.26368 0.26984 0.27040 0.27708 0.28782 0.28996 0.29907 0.31161 0.31768 0.32836 0.33277 0.34256 0.35605 0.35709 0.36910 0.37659 0.38536 0.39219 0.39631 0.40647 0.40919 0.42195 0.42671 0.44761 0.45130 0.46918 0.47378 0.47792 0.48322 0.51209 0.52070 0.53332 0.56550 0.58872 0.60699 0.61270 0.62973 0.65514 0.66918 0.70287 0.71215 0.75658 0.77840 0.79564 0.79580 0.83447 0.83707 0.86148 0.87898 0.89737 0.90040 0.92668 0.93889 0.94555 0.95765 0.97656 0.99845 1.03732 1.04469 1.06095 1.06417 1.07825 1.08132 1.11127 1.12633 1.14183 1.16929 1.20039 1.24850 1.26518 1.29862 1.35662 1.44748 1.49131 1.64451 1.66319 1.73401 22.30150 22.42296 22.48666 22.49572 22.54130 22.57581 22.60275 22.61691 22.66618 22.67734 22.68358 22.76526 41.50750 41.53890 41.54402</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-18.80309 -18.76013 -18.75683 -10.02795 -9.99286 -9.95656 -9.92631 -9.92389 -9.92386 -9.92098 -9.91939 -9.91709 -9.91477 -9.91315 -9.89607 -1.00529 -0.95164 -0.92788 -0.79047 -0.73422 -0.70709 -0.69477 -0.68824 -0.63265 -0.58133 -0.56368 -0.55150 -0.50887 -0.49348 -0.47166 -0.44695 -0.44418 -0.42436 -0.41789 -0.40870 -0.40593 -0.38946 -0.38630 -0.37960 -0.36760 -0.35419 -0.34800 -0.34419 -0.33397 -0.32755 -0.32117 -0.31399 -0.30915 -0.30524 -0.29906 -0.25543 -0.24166 -0.23848 -0.22826 -0.20601 -0.09888 -0.05055 -0.04477 -0.01114 0.05316 0.08038 0.08470 0.09581 0.09775 0.10746 0.11277 0.12103 0.12904 0.14907 0.15230 0.15355 0.15622 0.16355 0.17092 0.17892 0.18285 0.18728 0.19000 0.20063 0.20471 0.21598 0.22759 0.22812 0.24831 0.25177 0.26282 0.26368 0.26984 0.27040 0.27708 0.28782 0.28996 0.29907 0.31161 0.31768 0.32836 0.33277 0.34256 0.35605 0.35709 0.36910 0.37659 0.38536 0.39219 0.39631 0.40647 0.40919 0.42195 0.42671 0.44761 0.45130 0.46918 0.47378 0.47792 0.48322 0.51209 0.52070 0.53332 0.56550 0.58872 0.60699 0.61270 0.62973 0.65514 0.66918 0.70287 0.71215 0.75658 0.77840 0.79564 0.79580 0.83447 0.83707 0.86148 0.87898 0.89737 0.90040 0.92668 0.93889 0.94555 0.95765 0.97656 0.99845 1.03732 1.04469 1.06095 1.06417 1.07825 1.08132 1.11127 1.12633 1.14183 1.16929 1.20039 1.24850 1.26518 1.29862 1.35662 1.44748 1.49131 1.64451 1.66319 1.73401 22.30150 22.42296 22.48666 22.49572 22.54130 22.57581 22.60275 22.61691 22.66618 22.67734 22.68358 22.76526 41.50750 41.53890 41.54402</array>
                        <matrix cols="178"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13242 0.85925 0.95281 0.89926 0.97421 1.18198 1.25500 0.14622 0.39049 0.46914 1.13254 0.85915 0.97557 0.87151 1.34635 1.06459 0.95315 0.44965 0.21609 0.35762 1.13253 0.85917 0.97567 0.85827 1.31200 1.05170 1.01318 0.45288 0.20942 0.38558 1.17422 0.81417 0.72213 0.65669 0.85631 0.90731 0.93074 0.08730 0.13290 0.22374 1.17420 0.81416 0.72291 0.66142 0.84441 0.90300 0.94922 0.07793 0.12520 0.24382 1.17465 0.81373 0.79021 0.37094 0.93596 0.86061 0.65456 0.04074 0.05096 0.18092 1.17438 0.81385 0.75368 0.47218 0.90322 0.91710 0.78174 -0.08808 -0.24696 0.23661 1.17467 0.81393 0.80426 0.26347 0.84663 0.86791 0.70965 0.03770 0.06324 0.17675 1.17440 0.81399 0.75337 0.57535 0.93979 0.92540 0.74165 0.09100 0.08902 0.24020 1.17441 0.81401 0.75607 0.55704 0.91606 0.96098 0.72443 0.03468 0.19359 0.21514 1.17444 0.81423 0.75061 0.59962 0.72878 0.86787 0.97742 0.02778 0.09238 0.19536 1.17441 0.81411 0.75425 0.53153 0.91214 0.94147 0.75297 -0.02654 0.14826 0.24335 1.17441 0.81413 0.75515 0.53216 0.93393 0.92159 0.75023 0.08397 0.01888 0.24498 1.17445 0.81413 0.75964 0.53095 0.93991 0.91760 0.73420 0.12944 -0.01485 0.23777 1.17422 0.81437 0.72611 0.68222 0.88392 0.90044 0.93631 0.15098 0.17096 0.23230 0.50545 0.24027 0.50554 0.24052 0.50360 0.22976 0.50368 0.23016 0.51744 0.23070 0.50975 0.21255 0.51320 0.25947 0.51318 0.25945 0.51538 0.25251 0.51527 0.25094 0.51529 0.25074 0.50728 0.28179 0.50864 0.26046 0.50864 0.26043</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.260779 -0.226231 -0.250409 -0.505497 -0.516276 0.126722 0.282274 0.241782 -0.344167 -0.346422 -0.228462 -0.245948 -0.229433 -0.223241 -0.671813 0.254281 0.253943 0.266639 0.266157 0.251861 0.277702 0.227330 0.227365 0.232106 0.233793 0.233961 0.210935 0.230893 0.230933</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03277604e-01 -6.00348017e-01 8.50700070e-03</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">0.2625 -1.5259 0.0216</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5485</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.0179 -94.9078 -89.1931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1517 0.0560 0.0099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3550 -13.5348 -7.8202 -4.1517 0.0560 0.0099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.8067 -10.4020 1.1582 38.4238 -8.2994 0.3099 -10.7115 2.6929 0.6577 -0.2281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5775.5995 -705.3652 -115.8901 97.9316 -2.7814 -18.4677 1.5426 -5.0004 1.6888 -1255.4205 -1257.5137 -134.6691 -0.2711 -1.4165 16.4187</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">-690.4758962</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.699E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.186E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.8769224,-10.0628246,-5.8140977,-3.0866804,0.0415982,0.0073925</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1032776 -0.600348 0.008507</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="-4.02233515"
                        y3="0.33440945"
                        z3="-0.01060663">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000086679 0.000001789 0.000024074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011192 -0.000018393 0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004152 -0.000080204 0.000008605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000475 -0.000091473 0.000000491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000045487 0.000120398 0.000035885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000078585 0.000120753 -0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028353 -0.000032113 0.000002253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000069786 0.000053568 -0.000046901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023040 -0.000026369 0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032024 0.000001074 -0.000000455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000078007 -0.000029914 -0.000003443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005229 -0.000014156 -0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037767 -0.000000540 -0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003640 0.000005247 0.000000484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002278 0.000026757 -0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011218 0.000007344 0.000001932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007158 -0.000000988 -0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008079 -0.000017684 -0.000008725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000849 -0.000001594 -0.000011673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020471 -0.000009264 0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008465 0.000010925 0.000000084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008722 -0.000011263 -0.000004869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005826 -0.000009743 0.000005892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007612 -0.000008932 -0.000000667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003157 0.000009050 0.000000963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012797 -0.000001336 -0.000000397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008303 -0.000012839 -0.000000475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000286 0.000004638 0.000009292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000652 0.000005264 -0.000009498</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7243391"
                        y3="2.06707118"
                        z3="-0.01837902"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.75061552"
                        y3="-1.61786478"
                        z3="-0.00578232"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29759846"
                        y3="-0.14368483"
                        z3="-0.00273266"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.64093126"
                        y3="0.59809889"
                        z3="-0.00707115"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89716682"
                        y3="0.81112352"
                        z3="-0.0087031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.28310735"
                        y3="0.22878027"
                        z3="-0.00303665"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.81493902"
                        y3="-0.36469419"
                        z3="-0.00750214"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5229834"
                        y3="-1.17234781"
                        z3="0.00671812"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.39032294"
                        y3="1.12094682"
                        z3="-0.00767731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.26666436"
                        y3="-0.49731728"
                        z3="-0.01141313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.84410743"
                        y3="-1.66877976"
                        z3="0.01177592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.70820688"
                        y3="0.62470875"
                        z3="-0.00260928"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.93869758"
                        y3="-0.77287398"
                        z3="0.00716185"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.44316242"
                        y3="0.47280753"
                        z3="-0.0120369"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.23296345"
                        y3="-0.82021171"
                        z3="-0.87724369"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.23264988"
                        y3="-0.80978449"
                        z3="0.87968396"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.72118989"
                        y3="1.26664725"
                        z3="-0.88348687"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.72511961"
                        y3="1.2699991"
                        z3="0.86643762"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68634014"
                        y3="-1.87870659"
                        z3="0.0102834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.18386312"
                        y3="2.19644342"
                        z3="-0.0152299"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.24950005"
                        y3="-1.14596902"
                        z3="-0.90601144"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.25056461"
                        y3="-1.14625979"
                        z3="0.88298558"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.0214779"
                        y3="-2.74968451"
                        z3="0.01927301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.5553892"
                        y3="1.31917236"
                        z3="-0.00622428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96372967"
                        y3="-1.1602374"
                        z3="0.01112054"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.39380962"
                        y3="-0.09109583"
                        z3="-0.01276602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.42233449"
                        y3="1.11825117"
                        z3="0.88258618"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.42115375"
                        y3="1.11855226"
                        z3="-0.90641369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O3)]</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="-4.02233"
                        y3="0.33441"
                        z3="-0.01061"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.72434"
                        y3="2.06707"
                        z3="-0.01838"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.75062"
                        y3="-1.61787"
                        z3="-0.00578"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2976"
                        y3="-0.14369"
                        z3="-0.00273"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.64093"
                        y3="0.5981"
                        z3="-0.00707"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89717"
                        y3="0.81112"
                        z3="-0.0087"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.28311"
                        y3="0.22878"
                        z3="-0.00304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.81494"
                        y3="-0.36469"
                        z3="-0.0075"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.52298"
                        y3="-1.17235"
                        z3="0.00672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.39032"
                        y3="1.12095"
                        z3="-0.00768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.26666"
                        y3="-0.49732"
                        z3="-0.01141"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.84411"
                        y3="-1.66878"
                        z3="0.01178"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.70821"
                        y3="0.62471"
                        z3="-0.00261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.9387"
                        y3="-0.77287"
                        z3="0.00716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.44316"
                        y3="0.47281"
                        z3="-0.01204"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.23296"
                        y3="-0.82021"
                        z3="-0.87724"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.23265"
                        y3="-0.80978"
                        z3="0.87968"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.72119"
                        y3="1.26665"
                        z3="-0.88349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.72512"
                        y3="1.2700"
                        z3="0.86644"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68634"
                        y3="-1.87871"
                        z3="0.01028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.18386"
                        y3="2.19644"
                        z3="-0.01523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.2495"
                        y3="-1.14597"
                        z3="-0.90601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.25056"
                        y3="-1.14626"
                        z3="0.88299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.02148"
                        y3="-2.74969"
                        z3="0.01927"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.55539"
                        y3="1.31917"
                        z3="-0.00622"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96373"
                        y3="-1.16024"
                        z3="0.01112"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.39381"
                        y3="-0.0911"
                        z3="-0.01277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.42233"
                        y3="1.11825"
                        z3="0.88259"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.42115"
                        y3="1.11855"
                        z3="-0.90641"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8451.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=000080451-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000127 0.000034 0.028154 0.004005</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.538177e-07</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">891.5409778731</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.022335"
                                 y3="0.334409"
                                 z3="-0.010607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.724339"
                                 y3="2.067071"
                                 z3="-0.018379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.750616"
                                 y3="-1.617865"
                                 z3="-0.005782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.297598"
                                 y3="-0.143685"
                                 z3="-0.002733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.640931"
                                 y3="0.598099"
                                 z3="-0.007071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.897167"
                                 y3="0.811124"
                                 z3="-0.008703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.283107"
                                 y3="0.22878"
                                 z3="-0.003037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.814939"
                                 y3="-0.364694"
                                 z3="-0.007502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.522983"
                                 y3="-1.172348"
                                 z3="0.006718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.390323"
                                 y3="1.120947"
                                 z3="-0.007677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.266664"
                                 y3="-0.497317"
                                 z3="-0.011413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.844107"
                                 y3="-1.66878"
                                 z3="0.011776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.708207"
                                 y3="0.624709"
                                 z3="-0.002609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.938698"
                                 y3="-0.772874"
                                 z3="0.007162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.443162"
                                 y3="0.472808"
                                 z3="-0.012037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.232963"
                                 y3="-0.820212"
                                 z3="-0.877244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.23265"
                                 y3="-0.809784"
                                 z3="0.879684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.72119"
                                 y3="1.266647"
                                 z3="-0.883487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.72512"
                                 y3="1.269999"
                                 z3="0.866438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.68634"
                                 y3="-1.878707"
                                 z3="0.010283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.183863"
                                 y3="2.196443"
                                 z3="-0.01523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.2495"
                                 y3="-1.145969"
                                 z3="-0.906011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.250565"
                                 y3="-1.14626"
                                 z3="0.882986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.021478"
                                 y3="-2.749685"
                                 z3="0.019273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.555389"
                                 y3="1.319172"
                                 z3="-0.006224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.96373"
                                 y3="-1.160237"
                                 z3="0.011121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.39381"
                                 y3="-0.091096"
                                 z3="-0.012766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.422334"
                                 y3="1.118251"
                                 z3="0.882586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.421154"
                                 y3="1.118552"
                                 z3="-0.906414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.053028 0.000000 2.329950 5.065000 0.000000 3.755303 2.435578 2.861907 0.000000 2.395961 2.784333 2.478285 1.534538 0.000000 4.942546 1.267819 4.382501 1.529431 2.547023 0.000000 6.306331 2.410250 5.361760 2.607445 3.941381 1.503325 0.000000 1.395192 4.294192 1.254822 2.527029 1.518310 3.893877 5.132475 0.000000 6.716532 3.705346 5.292399 3.002318 4.524694 2.564698 1.421547 5.398696 0.000000 7.454271 2.828911 6.724004 3.898728 5.058348 2.512333 1.421939 6.380627 2.451874 0.000000 1.496704 6.516767 2.754298 4.981641 3.787598 6.301177 7.584611 2.455313 7.818862 8.806941 0.000000 8.117523 4.867283 6.594943 4.413598 5.935043 3.851597 2.457168 6.785566 1.411325 2.826460 9.185805 0.000000 8.735371 4.236964 7.788658 5.064436 6.349195 3.815601 2.457208 7.587929 2.829259 1.408224 10.037782 2.450912 0.000000 9.029203 5.082004 7.735614 5.273971 6.720959 4.340884 2.838235 7.764387 2.448522 2.446271 10.209098 1.414496 1.416496 0.000000 2.424780 7.342669 4.243330 6.176415 4.803868 7.348122 8.729685 3.723632 9.115846 9.854823 1.524890 10.507848 11.152408 11.449840 0.000000 4.055065 3.160772 2.781056 1.107536 2.179720 2.166290 2.862731 2.762345 2.915583 4.201481 5.117819 4.258277 5.221872 5.246951 6.402113 0.000000 4.057525 3.162063 2.788763 1.107504 2.179845 2.166347 2.861266 2.766482 2.913252 4.200127 5.121815 4.255712 5.219988 5.244568 6.403957 1.756959 0.000000 2.631778 2.714720 3.185984 2.188922 1.105216 2.797953 4.229274 2.150560 4.975356 5.188047 4.054931 6.355372 6.521133 7.021895 4.866891 2.563170 3.104205 0.000000 2.630919 2.723614 3.186247 2.189013 1.105240 2.802290 4.231549 2.150279 4.974993 5.191729 4.054203 6.354774 6.523752 7.022689 4.864890 3.104181 2.559910 1.749933 0.000000 6.122686 4.061457 4.444646 2.635618 4.147964 2.803274 2.190390 4.749112 1.094955 3.449899 7.088933 2.167955 3.924148 3.435216 8.462796 2.364707 2.362409 4.722641 4.720743 0.000000 7.442881 2.462926 7.054578 4.194869 5.082657 2.673599 2.164072 6.522661 3.433074 1.095160 8.869485 3.921301 2.189551 3.449172 9.780109 4.638747 4.637977 5.067340 5.072844 4.341667 0.000000 2.121132 6.840926 2.697688 5.132428 4.107510 6.512825 7.710089 2.710128 7.825935 8.977330 1.105147 9.154745 10.154180 10.235842 2.201013 5.027185 5.335777 4.274365 4.625984 7.034371 9.115197 0.000000 2.121188 6.843788 2.694822 5.130452 4.106635 6.513146 7.709214 2.708521 7.822824 8.977664 1.105141 9.151234 10.153706 10.233649 2.201076 5.327386 5.029185 4.625909 4.274031 7.029846 9.117019 1.788997 0.000000 8.614839 5.837267 6.866069 5.044416 6.578087 4.737242 3.448722 7.240545 2.175692 3.921846 9.557389 1.095387 3.443633 2.179271 10.949618 4.756772 4.754064 7.065701 7.063918 2.492299 5.016669 9.454051 9.449220 0.000000 9.628218 4.888614 8.809989 6.033027 7.232356 4.685846 3.449173 8.538021 3.924707 2.174122 10.973445 3.443351 1.095449 2.181088 12.028366 6.232227 6.230464 7.329458 7.332787 5.019586 2.528601 11.119000 11.119249 4.348463 0.000000 10.097323 6.153666 8.726370 6.343327 7.805315 5.436609 3.934025 8.814662 3.440771 3.438979 11.249965 2.179775 2.182329 1.095790 12.513926 6.269275 6.266765 8.108519 8.109009 4.337311 4.358401 11.250683 11.248145 2.509732 2.512869 0.000000 3.398221 8.400123 4.887773 7.096414 5.794018 8.339923 9.682207 4.587041 9.975584 10.852032 2.165587 11.348148 12.123172 12.351355 1.105314 7.249597 7.252254 5.897477 5.895729 9.254470 10.822200 2.551217 2.551322 11.720833 13.025769 13.400280 0.000000 2.678096 7.265462 4.664444 6.315747 4.891203 7.379961 8.795464 4.000585 9.275381 9.852960 2.178272 10.673597 11.176587 11.550574 1.103350 6.720339 6.483017 5.024121 4.699692 8.688686 9.708120 3.114693 2.549716 11.170472 12.012335 12.624007 1.791073 0.000000 2.678000 7.262669 4.666044 6.317264 4.891853 7.379581 8.796132 4.001606 9.277910 9.852554 2.178281 10.676510 11.176915 11.552418 1.103349 6.484857 6.723556 4.702353 5.021820 8.692258 9.706308 2.549672 3.114740 11.174467 12.012001 12.626167 1.791065 1.789000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O3</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="3.789001"
                                 y3="-0.307816"
                                 z3="0.001298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.946127"
                                 y3="-2.0718"
                                 z3="-0.003282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.504428"
                                 y3="1.636015"
                                 z3="-0.006263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.061184"
                                 y3="0.145709"
                                 z3="0.001607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.409385"
                                 y3="-0.587202"
                                 z3="0.003117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.127248"
                                 y3="-0.816987"
                                 z3="-0.000717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.517005"
                                 y3="-0.243785"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.577017"
                                 y3="0.383305"
                                 z3="-0.001031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.76613"
                                 y3="1.155761"
                                 z3="0.001677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.618305"
                                 y3="-1.143255"
                                 z3="-0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.027817"
                                 y3="0.532091"
                                 z3="-0.002414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.090506"
                                 y3="1.643479"
                                 z3="0.002261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.939439"
                                 y3="-0.65571"
                                 z3="-0.000704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.179156"
                                 y3="0.740353"
                                 z3="0.001103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.210688"
                                 y3="-0.430233"
                                 z3="0.00384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.006719"
                                 y3="0.8170"
                                 z3="-0.876683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.009359"
                                 y3="0.816181"
                                 z3="0.880274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.495247"
                                 y3="-1.25999"
                                 z3="-0.869515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.496813"
                                 y3="-1.253743"
                                 z3="0.880405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.93417"
                                 y3="1.867638"
                                 z3="0.002482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.404746"
                                 y3="-2.21739"
                                 z3="-0.002689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.007595"
                                 y3="1.175712"
                                 z3="-0.900574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.006218"
                                 y3="1.185797"
                                 z3="0.888394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.275012"
                                 y3="2.723214"
                                 z3="0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.782017"
                                 y3="-1.355761"
                                 z3="-0.001639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.206725"
                                 y3="1.120955"
                                 z3="0.001579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.157596"
                                 y3="0.139923"
                                 z3="0.001283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.192897"
                                 y3="-1.070896"
                                 z3="0.901958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.194159"
                                 y3="-1.080991"
                                 z3="-0.887014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0681577 0.1895721 0.1744128</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= 7021 NPrTT= 35868 LenC2= 5987 LenP2D= 19629.</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= 178 RedAO= T EigKep= 1.01D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-690.157110352842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.253667535219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096557182377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.335025955066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081358419848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.854832022695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.480193932372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.438595729088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583763706393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.473526325315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034930596227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475653944054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002127618739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475752926541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098982488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475765102281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012175740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475768693225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003590944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895351417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126658192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895432641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895446025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895508535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895520806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895521190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895521267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.475895521256</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">-690.475895521</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.870821428312e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.394472160303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125373144077e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   939524096 MDV=   812501659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501659 LenY=   812469534</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523624 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=129782590.</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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.10D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.16D+02 3.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 5.14D-01 9.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.90D-04 2.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 6.38D-08 2.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 5.68D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 8.09D-16 3.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 416 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 137.17 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">200.024 -10.639 138.555 -0.004 0.027 72.936</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">303.119 -34.019 314.253 -0.017 0.072 114.680</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">PT1212S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T23:42:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.80309 -18.76013 -18.75684 -10.02795 -9.99286 -9.95656 -9.92631 -9.92389 -9.92386 -9.92098 -9.91939 -9.91709 -9.91477 -9.91315 -9.89607 -1.00529 -0.95164 -0.92788 -0.79047 -0.73422 -0.70709 -0.69477 -0.68824 -0.63265 -0.58133 -0.56368 -0.55150 -0.50887 -0.49348 -0.47166 -0.44695 -0.44418 -0.42436 -0.41789 -0.40870 -0.40593 -0.38946 -0.38630 -0.37960 -0.36760 -0.35419 -0.34800 -0.34419 -0.33397 -0.32755 -0.32117 -0.31399 -0.30915 -0.30524 -0.29906 -0.25543 -0.24166 -0.23847 -0.22826 -0.20601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.09888 -0.05055 -0.04477 -0.01114 0.05316 0.08038 0.08470 0.09581 0.09775 0.10746 0.11277 0.12103 0.12904 0.14907 0.15230 0.15355 0.15622 0.16355 0.17092 0.17892 0.18285 0.18728 0.19000 0.20063 0.20471 0.21598 0.22759 0.22812 0.24831 0.25177 0.26282 0.26368 0.26984 0.27040 0.27708 0.28781 0.28995 0.29907 0.31161 0.31768 0.32836 0.33277 0.34256 0.35605 0.35709 0.36910 0.37659 0.38536 0.39219 0.39630 0.40647 0.40919 0.42195 0.42671 0.44761 0.45130 0.46918 0.47378 0.47792 0.48322 0.51209 0.52070 0.53332 0.56550 0.58872 0.60699 0.61270 0.62973 0.65514 0.66919 0.70287 0.71215 0.75658 0.77840 0.79564 0.79580 0.83447 0.83707 0.86148 0.87898 0.89737 0.90040 0.92668 0.93889 0.94555 0.95765 0.97656 0.99845 1.03732 1.04469 1.06095 1.06417 1.07825 1.08132 1.11127 1.12633 1.14183 1.16929 1.20039 1.24850 1.26518 1.29862 1.35662 1.44748 1.49131 1.64451 1.66319 1.73401 22.30150 22.42296 22.48666 22.49572 22.54130 22.57581 22.60275 22.61691 22.66618 22.67734 22.68358 22.76526 41.50750 41.53890 41.54402</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.260780 -0.226233 -0.250409 -0.505482 -0.516274 0.126726 0.282251 0.241783 -0.344151 -0.346418 -0.228457 -0.245943 -0.229435 -0.223242 -0.671816 0.254277 0.253938 0.266638 0.266155 0.251858 0.277701 0.227330 0.227363 0.232105 0.233794 0.233962 0.210935 0.230893 0.230933</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.260780 -0.226233 -0.250409 0.002732 0.016518 0.126726 0.282251 0.241783 -0.092293 -0.068717 0.226236 -0.013838 0.004360 0.010720 0.000946</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07255555e-01 5.99690221e-01 5.08527078e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00023676e+02 -1.06388343e+01 1.38555136e+02 -3.62815210e-03 2.73186558e-02 7.29359113e+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">-15.4255 -1.9397 -0.0008 -0.0006 -0.0003 4.0474 8.1212 28.7762 52.6145</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">-15.0845 28.2034 52.5194 52.9153 66.2914 89.7849 134.9876 141.8832 159.9430 203.7652 234.2926 248.4742 315.8242 354.4435 400.5074 415.6050 423.4127 503.2797 541.3696 565.1734 612.5157 618.6141 681.7742 697.7176 755.8263 781.6400 799.3807 808.7321 826.8664 861.0655 921.5644 944.3955 983.2107 990.2940 993.0067 1006.6129 1017.2621 1023.5595 1027.8754 1084.7082 1099.0259 1113.9824 1136.2083 1136.5714 1141.2655 1173.4854 1190.6543 1216.2916 1248.8515 1270.0954 1291.3498 1319.4146 1353.5181 1369.5256 1387.7683 1402.6109 1435.1579 1436.1709 1441.1874 1463.5667 1474.3084 1480.6820 1486.9107 1568.7196 1598.2395 1612.5162 1633.2207 2990.7452 2996.6774 3009.8103 3019.2855 3036.1382 3068.3015 3071.1986 3093.0668 3108.5571 3129.3875 3139.7193 3151.3143 3160.3334 3170.2563</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.5402 3.8782 3.9002 4.6598 2.6139 2.0772 4.7249 2.0395 3.8024 6.3695 4.9992 1.2778 7.7374 3.7462 2.8225 3.1957 5.4874 4.4043 2.3654 2.4495 6.4947 7.5157 6.3947 1.8543 1.5639 5.2006 1.1053 1.7537 3.7616 1.2472 5.1271 1.3974 4.6467 6.1954 1.3790 1.6358 1.7856 2.3420 2.0907 1.6539 3.0830 2.2624 1.4735 2.7251 1.2019 1.0678 1.1254 2.2100 1.1354 1.1149 2.1744 1.3477 1.4583 1.7994 9.2876 1.2708 1.1095 2.2435 1.1201 1.0398 1.0593 2.1586 1.0708 7.0262 6.7879 6.4566 9.5527 1.0616 1.0360 1.0583 1.0616 1.0973 1.1066 1.0989 1.0985 1.1025 1.0852 1.0881 1.0923 1.0959 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0009 0.0018 0.0063 0.0077 0.0068 0.0099 0.0507 0.0242 0.0573 0.1558 0.1617 0.0465 0.4547 0.2773 0.2668 0.3252 0.5796 0.6573 0.4084 0.4610 1.4356 1.6946 1.7513 0.5319 0.5264 1.8720 0.4161 0.6758 1.5153 0.5448 2.5655 0.7343 2.6466 3.5797 0.8011 0.9766 1.0887 1.4456 1.3014 1.1465 2.1940 1.6542 1.1208 2.0741 0.9224 0.8664 0.9400 1.9263 1.0433 1.0597 2.1364 1.3823 1.5741 1.9884 10.5387 1.4730 1.3465 2.7263 1.3707 1.3123 1.3566 2.7883 1.3948 10.1874 10.2157 9.8915 15.0129 5.5945 5.4813 5.6483 5.7018 5.9594 6.1381 6.1068 6.1919 6.2767 6.2613 6.3198 6.3912 6.4488 6.5208</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">4.1477 0.0545 1.3521 2.0822 0.2245 0.9245 0.4544 8.5615 1.4522 0.3470 23.3533 1.8300 0.1645 7.7410 0.0987 1.4611 1.0799 21.6484 1.3253 3.2475 0.5394 21.2878 2.4927 46.7606 83.2768 6.4793 3.5353 0.1253 13.6942 0.4892 31.6131 1.4846 16.5418 5.9212 0.3920 0.1698 1.5313 29.5592 23.2565 22.8010 46.0612 6.6470 10.8449 374.9070 0.1375 0.7630 13.9340 16.3189 0.0057 0.4269 369.6267 20.6373 5.8116 2.1024 2.9068 18.5042 4.7467 19.4555 46.4081 11.9719 5.0478 0.8064 13.5152 114.9400 54.6855 13.4741 129.8879 19.3991 21.6800 20.3222 10.4263 3.5385 7.9090 9.4538 30.1464 44.7405 0.1281 6.7725 15.5099 22.2640 19.3873</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.00 -0.20 0.00 0.00 0.21 0.00 0.00 0.45 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.17 -0.04 -0.09 -0.18 0.04 0.09 -0.18 0.07 0.06 -0.12 -0.07 -0.06 -0.12 0.00 0.00 -0.19 0.00 0.00 0.17 0.02 0.17 0.12 -0.02 -0.17 0.12 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.03 -0.02 -0.17 -0.29 0.02 0.17 -0.29 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.15 0.00 0.00 -0.22 0.03 0.04 0.23 -0.03 -0.04 0.23 -0.04 -0.06 0.24 0.04 0.06 0.24 0.00 0.00 0.21 0.00 0.00 -0.16 -0.09 -0.03 -0.14 0.09 0.03 -0.14 0.00 0.00 0.05 0.00 0.00 -0.33 0.00 0.00 -0.22 0.00 0.00 -0.34 0.10 0.03 -0.20 -0.09 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                        <array dataType="xsd:double" id="a1.54" size="3">0.000013738 -0.000002716 0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000007436 -0.000013620 -0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000000794 0.000004526 0.000009080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000004632 0.000003637 -0.000008589</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.724339"
                        y3="2.067071"
                        z3="-0.018379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.750616"
                        y3="-1.617865"
                        z3="-0.005782"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.297598"
                        y3="-0.143685"
                        z3="-0.002733"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.640931"
                        y3="0.598099"
                        z3="-0.007071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.897167"
                        y3="0.811124"
                        z3="-0.008703"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.283107"
                        y3="0.22878"
                        z3="-0.003037"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.814939"
                        y3="-0.364694"
                        z3="-0.007502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.522983"
                        y3="-1.172348"
                        z3="0.006718"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.390323"
                        y3="1.120947"
                        z3="-0.007677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.266664"
                        y3="-0.497317"
                        z3="-0.011413"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.844107"
                        y3="-1.66878"
                        z3="0.011776"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.708207"
                        y3="0.624709"
                        z3="-0.002609"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.938698"
                        y3="-0.772874"
                        z3="0.007162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.443162"
                        y3="0.472808"
                        z3="-0.012037"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.232963"
                        y3="-0.820212"
                        z3="-0.877244"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.23265"
                        y3="-0.809784"
                        z3="0.879684"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.72119"
                        y3="1.266647"
                        z3="-0.883487"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.72512"
                        y3="1.269999"
                        z3="0.866438"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68634"
                        y3="-1.878707"
                        z3="0.010283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.183863"
                        y3="2.196443"
                        z3="-0.01523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.2495"
                        y3="-1.145969"
                        z3="-0.906011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.250565"
                        y3="-1.14626"
                        z3="0.882986"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.021478"
                        y3="-2.749685"
                        z3="0.019273"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.555389"
                        y3="1.319172"
                        z3="-0.006224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96373"
                        y3="-1.160237"
                        z3="0.011121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.39381"
                        y3="-0.091096"
                        z3="-0.012766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.422334"
                        y3="1.118251"
                        z3="0.882586"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.421154"
                        y3="1.118552"
                        z3="-0.906414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,12,13,9,10,4,5,7,6,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s1s3s5;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
