<?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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.1400"
                        y3="-1.9360"
                        z3="0.3334"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.6786"
                        y3="0.4085"
                        z3="0.1247"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.6611"
                        y3="0.1986"
                        z3="-0.6594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.0467"
                        y3="1.6017"
                        z3="-0.4043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.0794"
                        y3="0.5132"
                        z3="-0.3899"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8757"
                        y3="-0.5318"
                        z3="0.4344"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4078"
                        y3="-0.2831"
                        z3="0.3523"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2663"
                        y3="0.2773"
                        z3="1.4371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2913"
                        y3="-0.6112"
                        z3="-0.8093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6395"
                        y3="0.5097"
                        z3="1.3605"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6646"
                        y3="-0.3787"
                        z3="-0.8862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3388"
                        y3="0.1819"
                        z3="0.1988"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3316"
                        y3="0.0499"
                        z3="-1.0922"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4029"
                        y3="-0.0954"
                        z3="-1.6685"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.7860"
                        y3="2.0596"
                        z3="0.5420"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.0490"
                        y3="2.2873"
                        z3="-1.2430"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.7758"
                        y3="0.4701"
                        z3="-1.2185"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.5100"
                        y3="0.2401"
                        z3="0.5656"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2512"
                        y3="-0.2291"
                        z3="1.4197"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9770"
                        y3="-2.2135"
                        z3="-0.5842"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2638"
                        y3="0.5389"
                        z3="2.3490"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2131"
                        y3="-1.0547"
                        z3="-1.6635"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.1592"
                        y3="0.9466"
                        z3="2.2089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1460"
                        y3="-0.6584"
                        z3="-1.8170"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2753"
                        y3="-1.0283"
                        z3="-1.2764"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9562"
                        y3="0.6358"
                        z3="-1.9381"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.3914"
                        y3="0.2994"
                        z3="-0.9760"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</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/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/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-17460.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=000110901.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000110901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 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="27">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 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="27">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="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 20 12 13 4 5 6 14 5 15 16 17 18 7 19 8 9 10 21 11 22 12 23 12 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4324 0.9724 1.3608 1.4268 1.4773 1.4776 1.5319 1.0823 1.5005 1.0831 1.0833 1.0832 1.083 1.4911 1.097 1.3947 1.3949 1.3948 1.0867 1.395 1.0866 1.395 1.0866 1.395 1.0846 1.0953 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">6 12 4 4 5 5 6 3 3 5 5 15 3 3 4 4 17 1 1 1 3 3 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 2 2 2 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">20 13 6 14 6 14 14 15 16 15 16 16 17 18 17 18 18 3 7 19 7 19 19 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 10 11 11 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">108.3826 117.0759 117.6045 118.768 117.6079 117.1868 114.4494 119.3123 117.9024 117.6426 117.716 114.166 117.9767 119.266 117.6442 117.7116 114.1554 108.8114 109.9541 105.7039 112.6987 109.5268 109.9013 120.0 120.0011 119.9989 120.0039 120.9051 119.091 120.0072 121.1972 118.7944 120.0065 119.6676 120.326 119.9929 116.1858 123.8212 119.9838 120.0255 119.9907 111.5503 111.5531 107.1687 112.2763 106.9725 106.9654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">20 20 20 13 13 12 12 12 6 6 14 14 6 6 14 14 4 4 4 5 5 5 14 14 14 15 15 16 16 1 1 3 3 19 19 6 6 9 9 6 6 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 6 6 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 7 19 10 11 25 26 27 15 16 15 16 17 18 17 18 1 7 19 1 7 19 1 7 19 17 18 17 18 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 2 11 2 11 2 10 2 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-51.9661 71.9083 -169.5197 -179.9989 -0.0333 63.2649 -63.1902 -179.9592 1.2935 -144.6576 146.3681 0.4171 144.7901 -1.1891 2.2579 -143.7213 -152.7376 85.035 -37.6376 -82.8118 154.9608 32.2882 60.7174 -61.51 175.8174 -142.7446 0.0921 0.1168 142.9535 116.819 -63.1655 -121.5994 58.4161 0.8632 -179.1213 -179.9854 0.0405 -0.0009 -179.9749 179.9941 0.3951 0.0096 -179.5894 -0.0122 -179.9968 179.9623 -0.0223 -0.0052 -179.9087 179.6034 -0.3001 179.9822 0.0166 -0.0333 -179.9989 -179.9735 -0.0079 -0.0777 179.8879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5671 NPrTT= 28756 LenC2= 5262 LenP2D= 18067.</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= 158 RedAO= T EigKep= 5.49D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 18 out of a maximum of 144</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="75">0.00127 0.00422 0.00479 0.01337 0.01747 0.02004 0.02120 0.02152 0.02156 0.02159 0.02160 0.02172 0.02209 0.02251 0.02299 0.02377 0.02637 0.03242 0.03291 0.04062 0.04776 0.06641 0.08982 0.09108 0.10110 0.10641 0.10697 0.10827 0.14371 0.15460 0.15776 0.15913 0.15996 0.16015 0.16037 0.16109 0.16196 0.16636 0.17229 0.19180 0.20747 0.22006 0.22819 0.23988 0.24393 0.26882 0.28552 0.29812 0.30205 0.30914 0.33496 0.34166 0.34207 0.34228 0.34397 0.35027 0.35198 0.35340 0.35383 0.35563 0.35621 0.35626 0.35677 0.35730 0.35894 0.39409 0.42095 0.42561 0.43632 0.45445 0.46497 0.46943 0.50810 0.52925 0.54938</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.24865244D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202905 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000126 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.81259 1.87505 2.65505 2.76758 2.91280 2.89220 2.87690 2.07503 2.90074 2.06924 2.06743 2.06648 2.06744 2.89708 2.09340 2.68882 2.67245 2.65465 2.06946 2.67379 2.06908 2.68071 2.06811 2.67482 2.06788 2.09312 2.09307 2.07848 1.88116 2.04924 2.09330 2.03271 2.07527 2.03836 1.99476 2.05227 2.06586 2.05931 2.06700 1.99392 2.06239 2.04655 2.06185 2.06597 1.99389 1.93842 1.93006 1.77445 1.99412 1.89734 1.91642 2.08196 2.13870 2.06226 2.11509 2.07207 2.09601 2.11960 2.08762 2.07593 2.09217 2.12124 2.06977 2.08435 2.08436 2.11448 2.01290 2.17738 2.09291 1.94353 1.94330 1.83534 1.91180 1.91417 1.91430 -1.16290 1.07011 3.10441 3.13792 -0.00306 1.06957 -1.06967 3.14152 0.00368 -2.50886 2.53064 0.01810 2.47942 -0.01833 -0.02735 -2.52510 -2.47457 1.61077 -0.53631 -1.25276 2.83258 0.68550 1.26911 -0.92873 -3.07581 -2.52347 0.00517 0.00265 2.53128 0.64280 -2.52428 2.84501 -0.32207 -1.30147 1.81463 3.11862 -0.02849 0.00140 3.13747 -3.11851 0.01380 -0.00213 3.13017 0.00042 3.14114 -3.13557 0.00514 0.00103 -3.14102 -3.13134 0.00980 3.14061 -0.00157 -0.00013 3.14088 -3.14138 0.00085 0.00067 -3.14028</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00004 0.00002 -0.00022 -0.00020 0.00002 0.00011 -0.00003 0.00007 0.00000 0.00001 0.00003 0.00000 0.00005 -0.00003 0.00008 -0.00003 0.00006 0.00008 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00011 0.00004 0.00004 0.00003 0.00002 0.00015 0.00000 0.00006 0.00001 0.00010 -0.00002 -0.00008 -0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00010 -0.00006 0.00007 -0.00004 -0.00003 0.00000 0.00004 0.00003 -0.00008 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00005 -0.00005 -0.00002 -0.00005 0.00007 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00003 0.00006 -0.00005 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00006 -0.00002 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00016 -0.00002 -0.00015 -0.00018 -0.00008 0.00005 0.00002 0.00006 0.00005 0.00000 0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00006 0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00009 0.00002 0.00002 0.00003 0.00001 0.00001 0.00009 0.00002 0.00019 0.00019 -0.00001 -0.00025 0.00002 0.00006 0.00002 0.00001 -0.00008 0.00015 -0.00003 0.00016 -0.00009 -0.00009 -0.00009 0.00007 -0.00029 0.00005 0.00003 0.00019 -0.00013 0.00015 -0.00003 0.00005 0.00012 -0.00017 -0.00001 -0.00007 0.00009 0.00001 -0.00009 0.00008 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00008 0.00003 0.00003 -0.00006 -0.00006 -0.00002 -0.00068 -0.00063 -0.00053 0.00030 0.00002 0.00019 0.00019 0.00019 0.00021 0.00022 0.00005 0.00007 -0.00008 -0.00008 0.00012 0.00012 -0.00127 -0.00133 -0.00164 -0.00115 -0.00122 -0.00152 -0.00126 -0.00133 -0.00163 0.00012 0.00004 0.00001 -0.00007 0.00400 0.00385 0.00398 0.00383 0.00420 0.00405 -0.00021 -0.00014 -0.00007 0.00000 0.00013 0.00026 -0.00001 0.00011 0.00014 -0.00008 0.00006 -0.00016 0.00003 0.00014 -0.00009 0.00001 -0.00038 -0.00011 -0.00016 0.00010 0.00032 0.00003 0.00021 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00014 0.00008 -0.00036 -0.00037 0.00006 0.00023 -0.00006 0.00016 0.00001 0.00001 0.00007 -0.00002 0.00014 -0.00015 0.00016 -0.00014 0.00017 0.00016 0.00005 -0.00011 0.00004 -0.00007 0.00003 0.00023 0.00009 0.00008 0.00006 0.00004 0.00090 0.00000 0.00071 -0.00064 0.00066 -0.00019 -0.00032 0.00005 -0.00011 -0.00016 0.00027 -0.00006 0.00075 -0.00060 0.00094 -0.00068 -0.00024 0.00012 -0.00007 0.00062 -0.00047 0.00005 -0.00013 -0.00015 0.00011 0.00005 0.00001 0.00028 -0.00029 -0.00007 -0.00025 0.00032 0.00000 -0.00025 0.00025 0.00006 0.00008 -0.00014 0.00024 -0.00019 -0.00005 -0.00006 0.00024 0.00006 -0.00019 0.00001 -0.00004 0.00308 0.00250 0.00265 -0.00071 -0.00017 0.00008 0.00020 0.00009 0.00069 0.00090 0.00015 0.00036 -0.00139 -0.00114 -0.00153 -0.00128 -0.00111 -0.00074 -0.00028 -0.00064 -0.00026 0.00019 -0.00047 -0.00009 0.00036 0.00067 0.00062 0.00072 0.00067 -0.00064 -0.00047 -0.00091 -0.00074 -0.00127 -0.00110 0.00029 -0.00009 0.00013 -0.00026 -0.00024 0.00014 -0.00007 0.00031 -0.00007 -0.00009 0.00032 0.00030 -0.00005 0.00002 -0.00042 -0.00036 0.00046 -0.00005 0.00048 -0.00003 -0.00045 0.00011 -0.00052 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00002 0.00006 -0.00051 -0.00055 -0.00002 0.00027 -0.00004 0.00021 0.00006 0.00002 0.00011 -0.00003 0.00018 -0.00012 0.00019 -0.00019 0.00023 0.00019 0.00008 -0.00012 0.00003 -0.00011 0.00004 0.00031 0.00011 0.00010 0.00009 0.00005 0.00090 0.00009 0.00074 -0.00045 0.00085 -0.00019 -0.00057 0.00008 -0.00005 -0.00014 0.00028 -0.00014 0.00090 -0.00063 0.00111 -0.00077 -0.00034 0.00003 0.00000 0.00033 -0.00042 0.00009 0.00005 -0.00028 0.00026 0.00002 0.00006 0.00040 -0.00046 -0.00008 -0.00033 0.00041 0.00001 -0.00034 0.00033 0.00010 0.00007 -0.00017 0.00030 -0.00020 -0.00010 0.00002 0.00027 0.00009 -0.00025 -0.00005 -0.00006 0.00240 0.00188 0.00211 -0.00041 -0.00015 0.00027 0.00039 0.00027 0.00090 0.00112 0.00020 0.00043 -0.00146 -0.00122 -0.00140 -0.00116 -0.00238 -0.00208 -0.00192 -0.00178 -0.00148 -0.00132 -0.00173 -0.00142 -0.00127 0.00079 0.00066 0.00073 0.00060 0.00336 0.00338 0.00307 0.00310 0.00293 0.00295 0.00008 -0.00022 0.00005 -0.00025 -0.00010 0.00040 -0.00008 0.00042 0.00007 -0.00017 0.00038 0.00013 -0.00001 0.00016 -0.00051 -0.00034 0.00008 -0.00017 0.00032 0.00007 -0.00014 0.00014 -0.00031 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.81257 1.87510 2.65454 2.76702 2.91278 2.89247 2.87686 2.07525 2.90080 2.06926 2.06754 2.06646 2.06762 2.89695 2.09360 2.68862 2.67268 2.65484 2.06954 2.67367 2.06912 2.68061 2.06815 2.67514 2.06799 2.09322 2.09316 2.07853 1.88207 2.04933 2.09403 2.03226 2.07612 2.03817 1.99419 2.05234 2.06582 2.05916 2.06728 1.99378 2.06329 2.04592 2.06296 2.06519 1.99355 1.93845 1.93006 1.77479 1.99370 1.89743 1.91647 2.08168 2.13896 2.06227 2.11515 2.07247 2.09555 2.11952 2.08729 2.07634 2.09218 2.12090 2.07011 2.08444 2.08443 2.11431 2.01319 2.17719 2.09281 1.94355 1.94357 1.83543 1.91155 1.91412 1.91424 -1.16050 1.07198 3.10652 3.13751 -0.00321 1.06984 -1.06928 -3.14139 0.00457 -2.50774 2.53084 0.01853 2.47795 -0.01955 -0.02876 -2.52626 -2.47695 1.60869 -0.53823 -1.25455 2.83110 0.68418 1.26738 -0.93016 -3.07708 -2.52268 0.00582 0.00338 2.53189 0.64616 -2.52090 2.84809 -0.31897 -1.29854 1.81759 3.11870 -0.02872 0.00145 3.13722 -3.11861 0.01420 -0.00222 3.13060 0.00049 3.14096 -3.13520 0.00527 0.00102 -3.14086 -3.13185 0.00946 3.14069 -0.00173 0.00019 3.14095 -3.14152 0.00099 0.00037 -3.14031</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">0.000225 0.000046 0.007307 0.002029</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">-8.950360e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 20 12 13 4 5 6 14 5 15 16 17 18 7 19 8 9 10 21 11 22 12 23 12 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4884 0.9922 1.405 1.4645 1.5414 1.5305 1.5224 1.0981 1.535 1.095 1.094 1.0935 1.094 1.5331 1.1078 1.4229 1.4142 1.4048 1.0951 1.4149 1.0949 1.4186 1.0944 1.4155 1.0943 1.1076 1.1076 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">6 12 4 4 5 5 6 3 3 5 5 15 3 3 4 4 17 1 1 1 3 3 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 2 2 2 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">20 13 6 14 6 14 14 15 16 15 16 16 17 18 17 18 18 3 7 19 7 19 19 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 10 11 11 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">107.7827 117.4127 119.9372 116.4657 118.9041 116.7892 114.2913 117.5862 118.3653 117.9895 118.4304 114.243 118.1665 117.2586 118.1355 118.3712 114.2415 111.063 110.584 101.6687 114.2548 108.7097 109.8027 119.2875 122.5384 118.1585 121.1858 118.7209 120.0926 121.444 119.6117 118.9422 119.8727 121.538 118.5894 119.4242 119.4252 121.1506 115.3305 124.7548 119.9146 111.3563 111.3429 105.1571 109.5383 109.6739 109.6816</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">20 20 20 13 13 12 12 12 6 6 14 14 6 6 14 14 4 4 4 5 5 5 14 14 14 15 15 16 16 1 1 3 3 19 19 6 6 9 9 6 6 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">6 6 6 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">3 7 19 10 11 25 26 27 15 16 15 16 17 18 17 18 1 7 19 1 7 19 1 7 19 17 18 17 18 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 2 11 2 11 2 10 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-66.6295 61.3126 177.8693 179.7894 -0.1754 61.2819 -61.2878 -180.0041 0.2107 -143.747 144.995 1.0373 142.0601 -1.0501 -1.5673 -144.6775 -141.7825 92.2903 -30.728 -71.7781 162.2947 39.2764 72.7147 -53.2125 -176.2308 -144.584 0.2959 0.1519 145.0318 36.8299 -144.6307 163.0072 -18.4533 -74.5687 103.9708 178.6838 -1.6325 0.0803 179.7641 -178.6774 0.7905 -0.1222 179.3456 0.0243 179.974 -179.6552 0.2945 0.0588 -179.9671 -179.4125 0.5617 179.9436 -0.0898 -0.0076 179.959 -179.9878 0.0489 0.0385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.1400"
                                 y3="-1.9360"
                                 z3="0.3334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.6786"
                                 y3="0.4085"
                                 z3="0.1247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.6611"
                                 y3="0.1986"
                                 z3="-0.6594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.0467"
                                 y3="1.6017"
                                 z3="-0.4043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.0794"
                                 y3="0.5132"
                                 z3="-0.3899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8757"
                                 y3="-0.5318"
                                 z3="0.4344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4078"
                                 y3="-0.2831"
                                 z3="0.3523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2663"
                                 y3="0.2773"
                                 z3="1.4371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2913"
                                 y3="-0.6112"
                                 z3="-0.8093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6395"
                                 y3="0.5097"
                                 z3="1.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6646"
                                 y3="-0.3787"
                                 z3="-0.8862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3388"
                                 y3="0.1819"
                                 z3="0.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.3316"
                                 y3="0.0499"
                                 z3="-1.0922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.4029"
                                 y3="-0.0954"
                                 z3="-1.6685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.7860"
                                 y3="2.0596"
                                 z3="0.5420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.0490"
                                 y3="2.2873"
                                 z3="-1.2430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.7758"
                                 y3="0.4701"
                                 z3="-1.2185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.5100"
                                 y3="0.2401"
                                 z3="0.5656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.2512"
                                 y3="-0.2291"
                                 z3="1.4197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.9770"
                                 y3="-2.2135"
                                 z3="-0.5842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.2638"
                                 y3="0.5389"
                                 z3="2.3490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.2131"
                                 y3="-1.0547"
                                 z3="-1.6635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.1592"
                                 y3="0.9466"
                                 z3="2.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.1460"
                                 y3="-0.6584"
                                 z3="-1.8170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2753"
                                 y3="-1.0283"
                                 z3="-1.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9562"
                                 y3="0.6358"
                                 z3="-1.9381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.3914"
                                 y3="0.2994"
                                 z3="-0.9760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.276651 0.000000 2.411164 6.391453 0.000000 3.725806 6.850783 1.477313 0.000000 3.206714 7.775753 1.477558 1.500503 0.000000 1.432422 5.641837 1.531906 2.574195 2.574449 0.000000 2.394358 4.150756 2.516532 3.329971 3.829569 1.491081 0.000000 3.450671 3.658333 3.601552 4.015066 4.720030 2.499643 1.394722 0.000000 2.995343 3.658681 3.065112 4.025319 4.532460 2.499797 1.394885 2.415858 0.000000 4.617467 2.386498 4.761506 5.125178 5.980780 3.781404 2.415872 1.394832 2.789640 0.000000 4.288075 2.387006 4.369942 5.133280 5.833981 3.781686 2.416167 2.789857 1.394963 2.416101 0.000000 4.956134 1.360846 5.073045 5.602069 6.453652 4.280991 2.789910 2.416142 2.416098 1.394998 1.395006 0.000000 6.917929 1.426832 7.007659 7.571037 8.452975 6.418680 4.965821 4.793301 4.103792 3.670770 2.709063 2.378099 0.000000 2.732129 6.360356 1.082306 2.211974 2.194508 2.211464 2.845925 4.111969 2.874541 5.087434 4.151724 5.103668 6.760675 0.000000 4.052857 6.685157 2.218622 1.083107 2.220962 2.748741 3.343660 3.646139 4.292896 4.759956 5.271897 5.468740 7.574281 3.110804 0.000000 4.598650 7.117661 2.203117 1.083268 2.221921 3.483910 4.015953 4.713200 4.443760 5.649788 5.427051 5.961534 7.713751 2.505146 1.818582 0.000000 3.891677 8.560658 2.204146 2.221087 1.083240 3.485177 4.702568 5.701943 5.197322 6.914397 6.504586 7.260119 9.117963 2.480513 3.095993 2.506921 0.000000 3.225869 8.202190 2.218283 2.221690 1.083042 2.748196 4.140927 4.855300 5.066315 6.206521 6.373094 6.858862 8.997687 3.089277 2.506654 3.097835 1.818396 0.000000 2.026307 6.102957 2.161852 2.704002 2.677308 1.097016 2.130817 2.567986 3.402756 3.960666 4.546762 4.767349 7.051293 3.094813 2.508887 3.749497 3.717874 2.460043 0.000000 0.972402 6.274013 2.508361 3.966406 3.448584 1.968736 2.658169 3.914350 2.786256 4.927144 4.088881 4.997715 6.721568 2.417322 4.492459 4.673372 3.929036 3.709216 2.833486 0.000000 3.702418 4.528469 3.861777 4.056444 4.696918 2.722189 2.164077 1.086739 3.406718 2.144886 3.876498 3.394751 5.761830 4.595475 3.455325 4.869980 5.752385 4.615194 2.324474 4.372004 0.000000 2.911571 4.525919 2.927743 4.083055 4.362183 2.727425 2.167193 3.408485 1.086632 3.876087 2.141712 3.392570 4.711775 2.390712 4.602489 4.403194 4.831281 5.010863 3.787029 2.370453 4.317672 0.000000 5.505452 2.634771 5.658793 5.861686 6.772129 4.649186 3.398325 2.150978 3.876251 1.086624 3.403042 2.158130 4.052241 6.077232 5.335947 6.390496 7.750377 6.904912 4.632142 5.907266 2.461052 4.962710 0.000000 4.962487 2.693945 5.018236 5.836772 6.493448 4.610738 3.371736 3.872722 2.111303 3.423084 1.084604 2.192425 2.409123 4.586013 6.105492 5.999554 7.038681 7.126459 5.476851 4.575725 4.959458 2.397075 4.334059 0.000000 6.676185 2.093687 7.071041 7.828738 8.541845 6.403761 5.013922 5.013956 4.032916 4.033129 2.718454 2.718608 1.095269 6.754436 7.918564 8.039881 9.174474 9.065500 7.106538 6.401179 6.016899 4.505139 4.530499 2.227778 0.000000 6.995536 2.093770 6.753879 7.233679 8.184303 6.403367 5.013462 5.013568 4.032455 4.032835 2.717928 2.718152 1.095331 6.406675 7.323617 7.230729 8.763168 8.837513 7.110182 6.719704 6.016396 4.507356 4.530278 2.228552 1.819038 0.000000 7.964517 2.038903 8.059352 8.557123 9.491326 7.449219 5.977826 5.664820 5.183435 4.424953 3.789053 3.272969 1.094956 7.834956 8.501323 8.675447 10.171524 10.020867 8.026707 7.794966 6.564623 5.806605 4.583620 3.486730 1.760314 1.760284 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9703071 0.3712726 0.3691572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
                     </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="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13229 0.85949 0.94296 0.90782 1.33798 1.03158 1.09454 0.51592 0.29114 0.29393 1.13220 0.85947 0.93917 0.87934 1.04363 1.29242 1.13907 0.20979 0.45207 0.28742 1.17417 0.81420 0.74000 0.45737 0.88447 0.88931 0.91458 0.03106 0.09093 0.15514 1.17414 0.81440 0.73313 0.56140 0.90481 0.86046 0.95441 0.15603 0.09499 0.25951 1.17414 0.81438 0.73320 0.56930 0.86325 0.90126 0.95516 0.10320 0.14277 0.27577 1.17437 0.81391 0.74179 0.63962 0.91313 0.73073 0.94159 0.09893 0.04618 0.27556 1.17430 0.81394 0.75872 0.32290 0.91369 0.81190 0.90538 -0.17048 0.11203 -0.32529 1.17436 0.81402 0.75274 0.54738 0.92340 0.79216 0.91785 0.13705 0.23135 0.18049 1.17432 0.81394 0.74910 0.53957 0.92632 0.79936 0.91386 0.13613 0.24555 0.12772 1.17430 0.81409 0.74854 0.52801 0.92711 0.81600 0.90777 0.06826 0.23576 0.13477 1.17426 0.81405 0.74637 0.52365 0.92923 0.82231 0.91364 0.06964 0.25612 0.15610 1.17438 0.81400 0.77875 0.26130 0.77771 0.84011 0.95410 -0.01954 0.14989 -0.06931 1.17428 0.81430 0.74870 0.67871 0.92200 0.95887 0.78701 0.20580 0.17980 0.09555 0.52469 0.22591 0.51750 0.24731 0.51837 0.24130 0.51895 0.23655 0.51765 0.24306 0.52338 0.25706 0.49981 0.16784 0.52028 0.24013 0.52325 0.25751 0.51581 0.23300 0.52055 0.23148 0.51672 0.25999 0.51685 0.26075 0.51650 0.23267</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0372 0.7492 -2.9665</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.1102 -82.8243 -69.4934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0842 4.1272 6.5545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0325 -7.6817 5.6492 5.0842 4.1272 6.5545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.3467 0.8347 10.7182 -10.5704 0.0041 -36.7835 -3.0054 2.4568 -8.9097 6.3645</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3137.8353 -423.2705 -412.7232 17.7750 98.9799 -4.3980 12.4457 -21.9292 6.1847 -669.3052 -567.0064 -137.0971 9.7622 -28.1118 -6.8541</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.348285"
                                 y3="-1.181689"
                                 z3="1.5635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.827876"
                                 y3="-0.18515"
                                 z3="0.100424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.740164"
                                 y3="-0.046585"
                                 z3="-0.608947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.168539"
                                 y3="1.298285"
                                 z3="-1.228372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.204783"
                                 y3="0.393312"
                                 z3="-0.547589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.92311"
                                 y3="-0.065515"
                                 z3="0.675473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.406137"
                                 y3="-0.098892"
                                 z3="0.456451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.44409"
                                 y3="-0.48118"
                                 z3="1.531394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.193353"
                                 y3="0.266159"
                                 z3="-0.771276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.840899"
                                 y3="-0.49919"
                                 z3="1.383033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.598177"
                                 y3="0.253162"
                                 z3="-0.939391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.424548"
                                 y3="-0.131968"
                                 z3="0.143336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.478694"
                                 y3="0.189517"
                                 z3="-1.156927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.494756"
                                 y3="-0.853265"
                                 z3="-1.312352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.866742"
                                 y3="2.214355"
                                 z3="-0.709961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.189234"
                                 y3="1.385197"
                                 z3="-2.318755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.927676"
                                 y3="-0.129395"
                                 z3="-1.180064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.596991"
                                 y3="0.694709"
                                 z3="0.428251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.195217"
                                 y3="0.820087"
                                 z3="1.282801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.110481"
                                 y3="-2.033811"
                                 z3="1.114209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.010554"
                                 y3="-0.769402"
                                 z3="2.485067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.437939"
                                 y3="0.574712"
                                 z3="-1.610976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.500208"
                                 y3="-0.792631"
                                 z3="2.205777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.026864"
                                 y3="0.541432"
                                 z3="-1.90405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.17339"
                                 y3="-0.480466"
                                 z3="-1.984427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.255501"
                                 y3="1.239719"
                                 z3="-1.429051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.556306"
                                 y3="0.076893"
                                 z3="-0.967676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.424846 0.000000 2.482248 6.607690 0.000000 3.823302 7.274346 1.541385 0.000000 3.222407 8.079490 1.530484 1.535006 0.000000 1.488359 5.780903 1.522389 2.652483 2.629150 0.000000 2.483938 4.249831 2.566221 3.524428 3.959807 1.533067 0.000000 2.879080 3.685826 3.861270 4.881997 5.167100 2.551278 1.422861 0.000000 3.742641 3.764745 2.954603 3.546341 4.405656 2.585054 1.414200 2.433859 0.000000 4.248251 2.385746 5.015873 5.928307 6.408911 3.854411 2.463324 1.404781 2.818016 0.000000 4.888539 2.498978 4.361220 4.888494 5.817860 3.887004 2.467709 2.824172 1.414907 2.453284 0.000000 5.089078 1.404991 5.219911 5.933787 6.685905 4.380607 2.848142 2.443536 2.444024 1.418573 1.415455 0.000000 7.475866 1.464538 7.243476 7.727525 8.707216 6.663770 5.152450 4.894378 4.303342 3.726081 2.889421 2.452255 0.000000 2.898248 6.512910 1.098061 2.256148 2.250113 2.213318 2.839027 4.106356 2.961723 5.117459 4.256216 5.180623 7.052699 0.000000 4.119531 7.157672 2.266732 1.094996 2.265594 2.829783 3.572983 4.821949 3.628141 5.822872 4.882051 5.850735 7.632508 3.148260 0.000000 4.729482 7.586715 2.274886 1.094037 2.269848 3.559920 4.201180 5.613203 3.884434 6.523526 5.109153 6.314921 7.847077 2.550659 1.838402 0.000000 3.909952 8.848867 2.262353 2.266090 1.093537 3.531927 4.808682 6.027573 5.152524 7.247057 6.541485 7.470381 9.411803 2.541769 3.156202 2.571534 0.000000 3.141073 8.477029 2.252355 2.269181 1.094043 2.790824 4.265426 5.292650 4.956805 6.616906 6.359679 7.075775 9.226922 3.137725 2.568776 3.163005 1.837166 0.000000 2.027148 6.219820 2.150999 2.735328 2.751512 1.107782 2.174439 2.953140 3.198645 4.247443 4.432762 4.852527 7.133791 3.102362 2.523099 3.778707 3.799152 2.552351 0.000000 0.992232 6.301539 2.704595 4.208329 3.610900 2.025287 2.661080 3.018368 3.761989 4.247439 4.816810 5.012593 7.315632 2.725721 4.684703 4.963725 4.102082 3.754743 2.860129 0.000000 2.546420 4.556471 4.188813 5.295076 5.304758 2.725429 2.172868 1.095111 3.423118 2.171491 3.919256 3.437987 5.859778 4.538578 5.221956 6.150041 6.166108 5.235410 2.957138 2.808501 0.000000 4.100202 4.658697 2.586564 2.850635 3.918266 2.800619 2.174628 3.430360 1.094911 3.912859 2.167992 3.430866 4.952557 2.521664 3.065835 2.954227 4.564996 4.633634 3.394433 4.126550 4.332074 0.000000 4.906299 2.562079 5.995061 6.949820 7.344684 4.736694 3.462406 2.186187 3.912219 1.094396 3.435029 2.166994 4.023283 6.109875 6.807911 7.588417 8.190071 7.466058 5.049728 4.898010 2.526355 5.006989 0.000000 5.842515 2.790964 4.974698 5.293542 6.379291 4.756535 3.449852 3.918314 2.172722 3.452883 1.094276 2.191669 2.587181 4.768683 5.307721 5.300151 7.024229 7.024143 5.297135 5.732311 5.013354 2.482389 4.346776 0.000000 7.457328 2.133821 7.062395 7.592068 8.545278 6.664425 5.203417 5.125297 4.227278 4.096419 2.874375 2.776197 1.107630 6.712290 7.645246 7.602678 9.143285 9.171785 7.274982 7.176452 6.129050 4.745232 4.522697 2.378720 0.000000 7.643858 2.133638 7.160061 7.426982 8.548086 6.656417 5.203639 5.123727 4.228656 4.094133 2.876532 2.776025 1.107606 7.068251 7.224496 7.499120 9.288014 9.061635 7.010135 7.596703 6.128304 4.743808 4.519234 2.383285 1.809481 0.000000 8.394846 2.048652 8.305140 8.813778 9.775247 7.659105 6.132680 5.717652 5.369885 4.434180 3.962154 3.329546 1.099885 8.111942 8.693843 8.945476 10.488162 10.267413 8.105744 8.220033 6.605118 6.049185 4.490725 3.680972 1.804685 1.804751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9240480 0.3720458 0.3205728</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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5671 NPrTT= 28756 LenC2= 5226 LenP2D= 17818.</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= 158 RedAO= T EigKep= 6.62D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27.</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">-576.938621866565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.014934913977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076313047412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.168716142700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153781228723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.177076872730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008360730030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.183536072749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006459200019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184296165818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000760093069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184320501647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024335829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184323643570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003141922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191612495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000132031075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191646837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191767657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191839664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191841294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191841466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191841483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.184191841490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-577.184191841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.753429407087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.890977241419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.659425096286e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81001109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95708 IEndB=       95708 NGot=  2818572288 MDV=  2739580940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2739580940 LenY=  2739555535</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.08052052e-01 2.94754532e-01 -1.16709447e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 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">0.012312181 -0.027266584 0.017548591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024841191 0.013625624 0.022110287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029543906 -0.027026082 0.013414350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473100 0.036916714 -0.003764308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035948986 -0.003158211 0.001152374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007504968 0.013662090 -0.013364937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010234140 0.004222170 0.002534167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006707411 0.002775314 0.002757203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003704248 -0.000194066 -0.000757686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004479382 0.006977852 0.015554529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013987433 -0.009847519 -0.016541976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007504641 -0.005036432 -0.009516338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018882016 0.001096104 -0.006281099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072395 -0.001407175 -0.009082464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004261944 0.003106425 0.005669955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346840 0.006786170 -0.003783529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006356842 -0.000662084 -0.004124940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002926297 -0.004183519 0.005658862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003503668 0.000547686 0.003942189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283872 -0.007409010 -0.013859760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004231952 0.000650147 0.004582355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028029 -0.002196638 -0.005514093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005645172 0.002032230 0.002604960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006822143 0.000239077 -0.002486645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003599252 -0.007024871 -0.004982257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004981491 0.000247188 -0.007891934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056259 0.002527401 0.004422144</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036916714</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011144525</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204194423414</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204319594110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125170696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204317211053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002383057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204320858021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003646969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204261817432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059040589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204261652859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204262014637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000361777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204262056000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204262062734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204262062811</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">-577.204262062843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204262062842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-577.204262063</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.743174633212e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.855897707526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.491527352245e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81001109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95708 IEndB=       95708 NGot=  2818572288 MDV=  2739580940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2739580940 LenY=  2739555535</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.791544 -18.751588 -9.962630 -9.953205 -9.951156 -9.908909 -9.905771 -9.905625 -9.905202 -9.903449 -9.900939 -9.900315 -9.898404 -0.966616 -0.918112 -0.784314 -0.772321 -0.695366 -0.676237 -0.647444 -0.605742 -0.555026 -0.538859 -0.527686 -0.515564 -0.479626 -0.447936 -0.446986 -0.425518 -0.415521 -0.412401 -0.396833 -0.380918 -0.375673 -0.367918 -0.352466 -0.331764 -0.327411 -0.319337 -0.312510 -0.281117 -0.278063 -0.272023 -0.258902 -0.249979 -0.226502 -0.215376 -0.189148 -0.036855 -0.029008 0.043596 0.048549 0.079472 0.086305 0.088134 0.099553 0.101150 0.110200 0.114290 0.130763 0.140727 0.150430 0.151432 0.158384 0.167580 0.169603 0.178481 0.194959 0.202751 0.211130 0.223017 0.230623 0.235759 0.251192 0.258653 0.272132 0.278670 0.286581 0.291589 0.295313 0.297055 0.302074 0.312311 0.330411 0.343540 0.346573 0.349269 0.363861 0.372281 0.383705 0.392758 0.397460 0.406987 0.414756 0.417113 0.431942 0.435019 0.439808 0.445814 0.457439 0.478439 0.483044 0.504962 0.521297 0.536738 0.568110 0.590105 0.627191 0.634772 0.652896 0.674970 0.733073 0.744568 0.774252 0.784085 0.788599 0.858844 0.871239 0.874304 0.889796 0.920742 0.924281 0.944878 0.961692 0.994877 1.023377 1.026891 1.046013 1.051980 1.062285 1.078068 1.108162 1.115433 1.142640 1.185821 1.189149 1.225289 1.250827 1.254666 1.296550 1.369803 1.431255 1.480295 1.701208 1.787917 22.292659 22.477816 22.511574 22.543300 22.579500 22.604385 22.625055 22.636887 22.695720 22.728787 22.790312 41.519013 41.558980</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.116544 29.118361 15.957125 15.959577 15.958360 15.956831 15.954660 15.954235 15.954518 15.957962 15.954666 15.954569 15.957281 2.539228 2.499927 1.500927 1.532350 1.687951 1.614433 1.627353 1.723280 1.421190 1.352920 1.544705 1.398363 1.308485 1.192055 1.448296 1.361590 1.334799 1.158196 1.243724 1.321125 1.300619 1.308079 1.441089 1.157734 1.323875 1.173237 1.560956 1.813607 1.895040 1.536316 1.430792 1.555642 1.224469 2.141163 1.730527 1.372943 1.628667 1.829268 1.620478 1.146373 1.437434 1.184629 1.313383 1.453108 1.214900 1.217561 1.391375 1.453568 1.580371 1.303979 1.488270 1.189135 1.575360 1.570068 1.557163 1.643706 0.962547 1.071108 1.110056 1.342667 1.337439 1.460898 1.285556 1.729167 1.372820 1.512245 1.618152 1.555898 1.579952 1.305296 1.647077 1.748294 1.679023 1.584691 1.811866 1.347998 1.839152 1.965423 1.609794 2.160630 1.981243 1.654702 1.844687 2.150430 2.363118 2.408963 2.030218 1.616000 2.015058 2.074950 1.898304 1.946909 1.877463 2.489369 3.066503 2.442446 2.341278 2.267605 2.629988 2.357175 2.132151 2.545795 2.630991 2.919409 2.624486 3.089362 2.789931 3.040312 2.709857 2.840609 2.919095 3.009313 2.734736 2.901999 2.508428 2.996792 2.791960 2.690426 2.960947 2.640314 2.732152 2.592356 2.795408 2.635751 2.789108 2.749455 2.743437 2.758684 3.141618 3.051088 4.815924 5.343531 57.410744 57.425224 57.391241 57.409301 57.408160 57.396193 57.381051 57.390400 57.385418 57.398513 57.382010 105.848923 105.841673</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.743174633212D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2076.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 18:31:33 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O 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="27">-0.407656 -0.234576 -0.151224 -0.513276 -0.532420 -0.375802 0.682911 -0.470786 -0.425870 -0.354597 -0.405366 0.338591 -0.565025 0.249400 0.235188 0.240334 0.244503 0.239288 0.219554 0.332341 0.239583 0.219235 0.251186 0.247968 0.223287 0.222394 0.250834</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="43">-9.90891 -9.90577 -9.90562 -9.90520 -9.90345 -9.90094 -9.90031 -9.89840 -0.96662 -0.91811 -0.78431 -0.77232 -0.69537 -0.67624 -0.64744 -0.60574 -0.55503 -0.53886 -0.52769 -0.51556 -0.47963 -0.44794 -0.44699 -0.42552 -0.41552 -0.41240 -0.39683 -0.38092 -0.37567 -0.36792 -0.35247 -0.33176 -0.32741 -0.31934 -0.31251 -0.28112 -0.27806 -0.27202 -0.25890 -0.24998 -0.22650 -0.21538 -0.18915</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.03685 -0.02901 0.04360 0.04855 0.07947 0.08630 0.08813 0.09955 0.10115 0.11020 0.11429 0.13076 0.14073 0.15043 0.15143 0.15838 0.16758 0.16960 0.17848 0.19496 0.20275 0.21113 0.22302 0.23062 0.23576 0.25119 0.25865 0.27213 0.27867 0.28658 0.29159 0.29531 0.29705 0.30207 0.31231 0.33041 0.34354 0.34657 0.34927 0.36386 0.37228 0.38370 0.39276 0.39746 0.40699 0.41476 0.41711 0.43194 0.43502 0.43981 0.44581 0.45744 0.47844 0.48304 0.50496 0.52130 0.53674 0.56811 0.59010 0.62719 0.63477 0.65290 0.67497 0.73307 0.74457 0.77425 0.78408 0.78860 0.85884 0.87124 0.87430 0.88980 0.92074 0.92428 0.94488 0.96169 0.99488 1.02338 1.02689 1.04601 1.05198 1.06229 1.07807 1.10816 1.11543 1.14264 1.18582 1.18915 1.22529 1.25083 1.25467 1.29655 1.36980 1.43126 1.48030 1.70121 1.78792 22.29266 22.47782 22.51157 22.54330 22.57950 22.60438 22.62505 22.63689 22.69572 22.72879 22.79031 41.51901 41.55898</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.79154 -18.75159 -9.96263 -9.95320 -9.95116 -9.90891 -9.90577 -9.90562 -9.90520 -9.90345 -9.90094 -9.90031 -9.89840 -0.96662 -0.91811 -0.78431 -0.77232 -0.69537 -0.67624 -0.64744 -0.60574 -0.55503 -0.53886 -0.52769 -0.51556 -0.47963 -0.44794 -0.44699 -0.42552 -0.41552 -0.41240 -0.39683 -0.38092 -0.37567 -0.36792 -0.35247 -0.33176 -0.32741 -0.31934 -0.31251 -0.28112 -0.27806 -0.27202 -0.25890 -0.24998 -0.22650 -0.21538 -0.18915 -0.03685 -0.02901 0.04360 0.04855 0.07947 0.08630 0.08813 0.09955 0.10115 0.11020 0.11429 0.13076 0.14073 0.15043 0.15143 0.15838 0.16758 0.16960 0.17848 0.19496 0.20275 0.21113 0.22302 0.23062 0.23576 0.25119 0.25865 0.27213 0.27867 0.28658 0.29159 0.29531 0.29705 0.30207 0.31231 0.33041 0.34354 0.34657 0.34927 0.36386 0.37228 0.38370 0.39276 0.39746 0.40699 0.41476 0.41711 0.43194 0.43502 0.43981 0.44581 0.45744 0.47844 0.48304 0.50496 0.52130 0.53674 0.56811 0.59010 0.62719 0.63477 0.65290 0.67497 0.73307 0.74457 0.77425 0.78408 0.78860 0.85884 0.87124 0.87430 0.88980 0.92074 0.92428 0.94488 0.96169 0.99488 1.02338 1.02689 1.04601 1.05198 1.06229 1.07807 1.10816 1.11543 1.14264 1.18582 1.18915 1.22529 1.25083 1.25467 1.29655 1.36980 1.43126 1.48030 1.70121 1.78792 22.29266 22.47782 22.51157 22.54330 22.57950 22.60438 22.62505 22.63689 22.69572 22.72879 22.79031 41.51901 41.55898</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">7   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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">1.13239 0.85942 0.94935 0.91243 1.30870 0.95815 1.15892 0.51479 0.20155 0.43543 1.13233 0.85936 0.94560 0.90150 1.01609 1.29440 1.11765 0.23060 0.46579 0.30259 1.17425 0.81422 0.73393 0.50635 0.87287 0.87733 0.89750 0.04645 0.15070 0.10842 1.17424 0.81442 0.73242 0.59052 0.88934 0.86116 0.92250 0.16840 0.12140 0.22969 1.17422 0.81436 0.73101 0.61400 0.85079 0.89290 0.93460 0.11113 0.18084 0.20916 1.17446 0.81395 0.74286 0.59278 0.88434 0.80822 0.85398 0.07157 0.13521 0.12500 1.17438 0.81395 0.75100 0.42983 0.89275 0.79822 0.90152 -0.10709 0.19511 -0.20482 1.17439 0.81405 0.75184 0.55316 0.91836 0.76643 0.92555 0.03652 0.23446 0.18341 1.17438 0.81395 0.74852 0.59097 0.92137 0.77361 0.91779 0.05851 0.23178 0.15976 1.17435 0.81409 0.74875 0.54888 0.93009 0.79522 0.90198 0.07562 0.24000 0.12462 1.17431 0.81411 0.74424 0.53301 0.91581 0.81367 0.90949 0.04614 0.27730 0.14140 1.17448 0.81403 0.77704 0.32052 0.75716 0.82000 0.94798 -0.02579 0.17144 -0.07773 1.17435 0.81432 0.74821 0.68637 0.91279 0.94747 0.77469 0.19984 0.18077 0.09891 0.51667 0.23228 0.51225 0.25687 0.51352 0.24875 0.51416 0.25038 0.51232 0.24992 0.51503 0.26662 0.48938 0.18390 0.51258 0.21624 0.51645 0.23308 0.51173 0.23869 0.51594 0.24641 0.51185 0.26836 0.51176 0.26765 0.51310 0.24195</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O 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="27">-0.431136 -0.265915 -0.182016 -0.504100 -0.513012 -0.202371 0.355154 -0.358171 -0.390645 -0.353599 -0.369486 0.320867 -0.537716 0.251047 0.230880 0.237735 0.235461 0.237756 0.218343 0.326717 0.271183 0.250471 0.249571 0.237649 0.219790 0.220587 0.244954</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.95501262e-01 1.65817866e-01 -1.29579522e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0053 0.4215 -3.2936</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4693</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.9179 -76.7384 -75.1995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3482 1.9167 0.0760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3674 -1.4531 0.0858 -1.3482 1.9167 0.0760</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.1706 -7.5725 -9.4988 4.8158 10.0313 -47.8378 -20.3956 2.9714 2.0589 12.6165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3369.3654 -247.4831 -595.8457 -114.8007 94.7309 -93.7184 108.9349 -51.0488 109.8367 -652.5947 -671.5555 -147.7589 62.6762 3.5903 -4.5024</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">-577.2042621</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.466E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.772E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0165987,-1.080375,0.0637763,-1.0023684,1.4249862,0.0564804</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3955013 0.1658179 -1.2957952</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.34828481"
                        y3="-1.18168944"
                        z3="1.56349958">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000055249 -0.000051053 -0.000102868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000133273 0.000051293 -0.000201492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000065194 0.000176361 0.000223138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006371 -0.000021115 0.000019420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000075742 -0.000088768 -0.000290420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000043731 -0.000075518 0.000121665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000041930 -0.000033129 -0.000060588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000165114 0.000035402 -0.000028882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000136066 0.000045316 -0.000084526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000095779 0.000024639 -0.000048506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000135495 0.000026376 -0.000017127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000296846 -0.000081215 0.000126098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000091541 -0.000049062 0.000252521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042384 -0.000046665 -0.000034876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004491 0.000015541 -0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025971 0.000024588 -0.000032611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000080944 0.000006030 0.000091488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000021754 0.000043282 0.000052225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006358 0.000098764 -0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000042840 -0.000060658 0.000038412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000032877 -0.000022335 0.000037977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000059716 -0.000017231 0.000007951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000025200 -0.000015936 0.000033139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038317 0.000005489 -0.000028531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015449 -0.000009335 -0.000034453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000410 0.000019608 -0.000036360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017965 -0.000000671 0.000002793</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.82787629"
                        y3="-0.18515046"
                        z3="0.10042367"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.74016405"
                        y3="-0.04658502"
                        z3="-0.60894688"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.16853893"
                        y3="1.29828489"
                        z3="-1.22837217"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.20478283"
                        y3="0.39331203"
                        z3="-0.5475885"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92311032"
                        y3="-0.06551467"
                        z3="0.67547252"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40613686"
                        y3="-0.09889173"
                        z3="0.45645073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.44409046"
                        y3="-0.48117958"
                        z3="1.53139367"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.19335273"
                        y3="0.26615854"
                        z3="-0.77127589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.84089941"
                        y3="-0.49918978"
                        z3="1.38303349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59817664"
                        y3="0.25316153"
                        z3="-0.9393912"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42454837"
                        y3="-0.13196807"
                        z3="0.14333588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.47869437"
                        y3="0.18951734"
                        z3="-1.15692714"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.49475596"
                        y3="-0.85326508"
                        z3="-1.31235242"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.86674223"
                        y3="2.21435493"
                        z3="-0.709961"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.18923363"
                        y3="1.38519739"
                        z3="-2.31875511"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.92767589"
                        y3="-0.12939492"
                        z3="-1.18006426"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.59699137"
                        y3="0.6947092"
                        z3="0.42825124"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19521664"
                        y3="0.82008687"
                        z3="1.28280111"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11048091"
                        y3="-2.03381107"
                        z3="1.11420867"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01055419"
                        y3="-0.76940169"
                        z3="2.48506733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.43793921"
                        y3="0.57471164"
                        z3="-1.61097594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.50020794"
                        y3="-0.79263135"
                        z3="2.20577682"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.02686442"
                        y3="0.54143214"
                        z3="-1.90405048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.17339018"
                        y3="-0.48046635"
                        z3="-1.9844266"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.25550069"
                        y3="1.23971937"
                        z3="-1.42905111"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.55630634"
                        y3="0.07689332"
                        z3="-0.967676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/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-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.34829"
                        y3="-1.18169"
                        z3="1.5635"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.82788"
                        y3="-0.18515"
                        z3="0.10042"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.74016"
                        y3="-0.04659"
                        z3="-0.60895"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.16854"
                        y3="1.29829"
                        z3="-1.22837"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.20478"
                        y3="0.39331"
                        z3="-0.54759"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92311"
                        y3="-0.06552"
                        z3="0.67547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40614"
                        y3="-0.09889"
                        z3="0.45645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.44409"
                        y3="-0.48118"
                        z3="1.53139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.19335"
                        y3="0.26616"
                        z3="-0.77128"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8409"
                        y3="-0.49919"
                        z3="1.38303"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59818"
                        y3="0.25316"
                        z3="-0.93939"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42455"
                        y3="-0.13197"
                        z3="0.14334"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.47869"
                        y3="0.18952"
                        z3="-1.15693"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.49476"
                        y3="-0.85327"
                        z3="-1.31235"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.86674"
                        y3="2.21436"
                        z3="-0.70996"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.18923"
                        y3="1.3852"
                        z3="-2.31876"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.92768"
                        y3="-0.1294"
                        z3="-1.18006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.59699"
                        y3="0.69471"
                        z3="0.42825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19522"
                        y3="0.82009"
                        z3="1.2828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11048"
                        y3="-2.03381"
                        z3="1.11421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01055"
                        y3="-0.7694"
                        z3="2.48507"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.43794"
                        y3="0.57471"
                        z3="-1.61098"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.50021"
                        y3="-0.79263"
                        z3="2.20578"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.02686"
                        y3="0.54143"
                        z3="-1.90405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.17339"
                        y3="-0.48047"
                        z3="-1.98443"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2555"
                        y3="1.23972"
                        z3="-1.42905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.55631"
                        y3="0.07689"
                        z3="-0.96768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</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/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/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-23120.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=000110901-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000110901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 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="27">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 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="27">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="27">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">0.000304 0.000096 0.017991 0.005222</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.812389e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">755.2232626397</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.348285"
                                 y3="-1.181689"
                                 z3="1.5635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.827876"
                                 y3="-0.18515"
                                 z3="0.100424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.740164"
                                 y3="-0.046585"
                                 z3="-0.608947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.168539"
                                 y3="1.298285"
                                 z3="-1.228372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.204783"
                                 y3="0.393312"
                                 z3="-0.547589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.92311"
                                 y3="-0.065515"
                                 z3="0.675473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.406137"
                                 y3="-0.098892"
                                 z3="0.456451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.44409"
                                 y3="-0.48118"
                                 z3="1.531394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.193353"
                                 y3="0.266159"
                                 z3="-0.771276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.840899"
                                 y3="-0.49919"
                                 z3="1.383033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.598177"
                                 y3="0.253162"
                                 z3="-0.939391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.424548"
                                 y3="-0.131968"
                                 z3="0.143336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.478694"
                                 y3="0.189517"
                                 z3="-1.156927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.494756"
                                 y3="-0.853265"
                                 z3="-1.312352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.866742"
                                 y3="2.214355"
                                 z3="-0.709961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.189234"
                                 y3="1.385197"
                                 z3="-2.318755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.927676"
                                 y3="-0.129395"
                                 z3="-1.180064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.596991"
                                 y3="0.694709"
                                 z3="0.428251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.195217"
                                 y3="0.820087"
                                 z3="1.282801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.110481"
                                 y3="-2.033811"
                                 z3="1.114209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.010554"
                                 y3="-0.769402"
                                 z3="2.485067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.437939"
                                 y3="0.574712"
                                 z3="-1.610976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.500208"
                                 y3="-0.792631"
                                 z3="2.205777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.026864"
                                 y3="0.541432"
                                 z3="-1.90405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.17339"
                                 y3="-0.480466"
                                 z3="-1.984427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.255501"
                                 y3="1.239719"
                                 z3="-1.429051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.556306"
                                 y3="0.076893"
                                 z3="-0.967676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.424846 0.000000 2.482248 6.607689 0.000000 3.823302 7.274345 1.541385 0.000000 3.222407 8.079489 1.530485 1.535006 0.000000 1.488358 5.780903 1.522390 2.652484 2.629151 0.000000 2.483938 4.249831 2.566221 3.524429 3.959807 1.533066 0.000000 2.879080 3.685826 3.861270 4.881997 5.167100 2.551277 1.422861 0.000000 3.742642 3.764744 2.954603 3.546342 4.405656 2.585054 1.414201 2.433860 0.000000 4.248251 2.385746 5.015872 5.928307 6.408910 3.854410 2.463324 1.404781 2.818016 0.000000 4.888540 2.498978 4.361220 4.888494 5.817860 3.887004 2.467710 2.824173 1.414907 2.453284 0.000000 5.089078 1.404991 5.219911 5.933787 6.685905 4.380607 2.848142 2.443536 2.444024 1.418572 1.415455 0.000000 7.475866 1.464538 7.243475 7.727525 8.707215 6.663770 5.152450 4.894378 4.303342 3.726081 2.889420 2.452255 0.000000 2.898248 6.512909 1.098060 2.256148 2.250113 2.213318 2.839027 4.106355 2.961723 5.117458 4.256217 5.180622 7.052699 0.000000 4.119531 7.157671 2.266732 1.094996 2.265594 2.829784 3.572983 4.821949 3.628141 5.822872 4.882051 5.850735 7.632508 3.148260 0.000000 4.729482 7.586715 2.274886 1.094037 2.269847 3.559921 4.201180 5.613204 3.884435 6.523526 5.109154 6.314921 7.847077 2.550659 1.838402 0.000000 3.909952 8.848867 2.262353 2.266091 1.093536 3.531928 4.808682 6.027572 5.152524 7.247056 6.541485 7.470381 9.411803 2.541769 3.156202 2.571534 0.000000 3.141073 8.477028 2.252355 2.269180 1.094043 2.790824 4.265426 5.292649 4.956805 6.616905 6.359679 7.075774 9.226921 3.137724 2.568776 3.163004 1.837166 0.000000 2.027148 6.219820 2.150999 2.735328 2.751512 1.107782 2.174439 2.953140 3.198646 4.247443 4.432762 4.852527 7.133791 3.102362 2.523099 3.778707 3.799152 2.552351 0.000000 0.992232 6.301539 2.704595 4.208329 3.610900 2.025287 2.661080 3.018367 3.761990 4.247438 4.816810 5.012593 7.315632 2.725721 4.684703 4.963725 4.102082 3.754743 2.860129 0.000000 2.546420 4.556470 4.188813 5.295076 5.304759 2.725428 2.172867 1.095110 3.423118 2.171491 3.919256 3.437986 5.859778 4.538577 5.221956 6.150041 6.166108 5.235410 2.957139 2.808501 0.000000 4.100203 4.658697 2.586564 2.850635 3.918266 2.800620 2.174628 3.430360 1.094911 3.912858 2.167992 3.430866 4.952556 2.521664 3.065835 2.954228 4.564996 4.633634 3.394434 4.126551 4.332074 0.000000 4.906299 2.562079 5.995061 6.949820 7.344684 4.736694 3.462406 2.186187 3.912219 1.094396 3.435029 2.166994 4.023282 6.109875 6.807910 7.588417 8.190071 7.466057 5.049729 4.898010 2.526355 5.006989 0.000000 5.842515 2.790964 4.974697 5.293541 6.379291 4.756534 3.449851 3.918314 2.172721 3.452882 1.094276 2.191668 2.587181 4.768683 5.307721 5.300151 7.024229 7.024142 5.297135 5.732311 5.013353 2.482389 4.346775 0.000000 7.457328 2.133822 7.062395 7.592068 8.545278 6.664425 5.203417 5.125298 4.227278 4.096419 2.874375 2.776198 1.107630 6.712290 7.645246 7.602678 9.143285 9.171785 7.274983 7.176452 6.129050 4.745231 4.522698 2.378720 0.000000 7.643858 2.133637 7.160061 7.426983 8.548087 6.656417 5.203640 5.123727 4.228656 4.094133 2.876531 2.776025 1.107606 7.068251 7.224497 7.499121 9.288014 9.061635 7.010135 7.596703 6.128304 4.743808 4.519234 2.383286 1.809481 0.000000 8.394846 2.048652 8.305140 8.813778 9.775247 7.659105 6.132680 5.717652 5.369884 4.434180 3.962153 3.329546 1.099885 8.111941 8.693843 8.945476 10.488162 10.267412 8.105744 8.220033 6.605118 6.049184 4.490725 3.680972 1.804685 1.804751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.326105"
                                 y3="1.904724"
                                 z3="0.416268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.841875"
                                 y3="0.164101"
                                 z3="-0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.712564"
                                 y3="-0.547231"
                                 z3="0.405064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.171717"
                                 y3="-1.710617"
                                 z3="-0.495813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.191359"
                                 y3="-0.695846"
                                 z3="0.039738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.919899"
                                 y3="0.607909"
                                 z3="-0.190758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.398742"
                                 y3="0.431666"
                                 z3="-0.117886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.442636"
                                 y3="1.565138"
                                 z3="-0.296374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.212054"
                                 y3="-0.826518"
                                 z3="0.091555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.841879"
                                 y3="1.444586"
                                 z3="-0.26478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.619522"
                                 y3="-0.966927"
                                 z3="0.127346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.437003"
                                 y3="0.174711"
                                 z3="-0.051257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.50422"
                                 y3="-1.124717"
                                 z3="0.176011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.428242"
                                 y3="-0.807298"
                                 z3="1.433297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.909179"
                                 y3="-1.663678"
                                 z3="-1.557832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.174429"
                                 y3="-2.721727"
                                 z3="-0.078002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.885068"
                                 y3="-1.023998"
                                 z3="0.818779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.611461"
                                 y3="0.035938"
                                 z3="-0.656637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.23159"
                                 y3="0.74648"
                                 z3="-1.244716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.052766"
                                 y3="1.891696"
                                 z3="1.370019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.020649"
                                 y3="2.544611"
                                 z3="-0.455324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.412664"
                                 y3="-1.716361"
                                 z3="0.220926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.494436"
                                 y3="2.312531"
                                 z3="-0.400957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.057075"
                                 y3="-1.956276"
                                 z3="0.292196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.236214"
                                 y3="-1.558772"
                                 z3="1.159176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.252892"
                                 y3="-1.844387"
                                 z3="-0.627544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.581079"
                                 y3="-0.902285"
                                 z3="0.150587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9240479 0.3720458 0.3205728</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= 5671 NPrTT= 28756 LenC2= 5226 LenP2D= 17818.</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= 158 RedAO= T EigKep= 6.62D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27.</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">-576.989213042171</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.055070982695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065857940524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.189284657876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134213675181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.199269266865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009984608989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.203611736491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004342469626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204193950468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000582213978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204221517225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027566756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204224887964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003370739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218729568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006158396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218779431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218877501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218946301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218948345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218948472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218948513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.204218948520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-577.204218949</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.743176529566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.855898005503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.491528709586e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81002005.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       96604 IEndB=       96604 NGot=  2818572288 MDV=  2739580044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2739580044 LenY=  2739554639</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=  12561 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 2818571856 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=80913394.</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= 12561 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.78D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.02D+02 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 4.67D-01 7.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 2.01D-04 1.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.40D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.51D-12 2.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 5.34D-16 2.82D-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 373 with 84 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 124.32 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">174.721 3.867 121.656 -1.781 -2.797 76.593</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">281.986 8.395 236.853 -3.807 -11.062 125.381</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">PT882.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 18:32:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.79154 -18.75160 -9.96262 -9.95320 -9.95115 -9.90891 -9.90576 -9.90562 -9.90520 -9.90344 -9.90094 -9.90031 -9.89840 -0.96661 -0.91812 -0.78431 -0.77232 -0.69536 -0.67623 -0.64744 -0.60574 -0.55502 -0.53886 -0.52769 -0.51556 -0.47963 -0.44793 -0.44698 -0.42552 -0.41552 -0.41240 -0.39683 -0.38092 -0.37567 -0.36792 -0.35247 -0.33176 -0.32741 -0.31934 -0.31251 -0.28112 -0.27806 -0.27202 -0.25890 -0.24998 -0.22650 -0.21538 -0.18914</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.03685 -0.02901 0.04360 0.04854 0.07947 0.08631 0.08813 0.09956 0.10115 0.11021 0.11428 0.13076 0.14073 0.15043 0.15143 0.15838 0.16758 0.16960 0.17848 0.19496 0.20275 0.21112 0.22302 0.23063 0.23576 0.25121 0.25865 0.27210 0.27867 0.28658 0.29161 0.29531 0.29705 0.30207 0.31232 0.33044 0.34354 0.34660 0.34928 0.36385 0.37229 0.38374 0.39275 0.39747 0.40701 0.41476 0.41715 0.43195 0.43502 0.43983 0.44584 0.45745 0.47851 0.48302 0.50497 0.52129 0.53673 0.56812 0.59012 0.62720 0.63481 0.65292 0.67496 0.73308 0.74459 0.77428 0.78410 0.78862 0.85885 0.87125 0.87430 0.88981 0.92074 0.92429 0.94488 0.96169 0.99489 1.02338 1.02690 1.04601 1.05207 1.06229 1.07807 1.10819 1.11543 1.14265 1.18582 1.18915 1.22527 1.25083 1.25465 1.29654 1.36980 1.43125 1.48030 1.70121 1.78791 22.29266 22.47782 22.51158 22.54331 22.57950 22.60439 22.62506 22.63689 22.69573 22.72879 22.79032 41.51901 41.55898</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O 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="27">-0.431104 -0.265934 -0.181934 -0.504117 -0.513028 -0.202478 0.355263 -0.358047 -0.390720 -0.353647 -0.369505 0.320869 -0.537636 0.251053 0.230884 0.237721 0.235452 0.237757 0.218320 0.326724 0.271158 0.250433 0.249579 0.237658 0.219770 0.220566 0.244943</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.104380 -0.265934 0.069119 -0.035512 -0.039819 0.015842 0.355263 -0.086889 -0.140286 -0.104068 -0.131846 0.320869 0.147643</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.14574604e-01 -1.22886725e+00 4.25153301e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74720964e+02 3.86692916e+00 1.21656322e+02 -1.78131421e+00 -2.79710223e+00 7.65930054e+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">-15.3282 -6.5593 -0.0004 -0.0002 0.0005 3.1373 31.4591 58.3772 80.4076</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">31.3391 58.2924 80.4055 119.2810 130.4507 200.3319 213.1701 242.4533 257.1543 289.5160 307.5547 350.7024 409.6827 415.3847 462.1029 484.6411 515.6072 572.5646 631.2019 698.6793 749.4735 766.2642 803.1853 817.5896 822.0118 848.5578 859.1039 900.5451 942.8470 945.1944 967.0245 977.0868 987.7936 1005.4074 1040.7829 1062.3489 1103.2862 1109.0302 1112.0132 1132.1644 1155.4085 1165.3176 1176.0291 1199.3049 1204.0838 1225.8039 1229.0937 1264.3221 1299.6159 1356.2746 1368.7504 1392.2297 1417.6932 1435.5672 1444.9422 1466.3090 1470.9288 1472.3275 1499.5405 1581.5194 1622.5536 2957.8464 3000.9624 3044.9795 3091.2829 3096.5841 3106.6938 3124.1842 3141.0797 3145.0953 3162.6350 3168.5022 3189.4863 3209.6280 3541.7290</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.0114 3.1782 3.6484 3.2748 3.5811 3.2517 1.4886 2.9216 2.0257 4.0891 1.2827 4.2177 3.6699 3.0019 4.0402 3.5091 3.0469 3.9718 6.9432 2.9025 3.1712 1.4689 1.7913 1.4156 1.4554 1.7512 2.7517 4.3532 1.4775 2.6325 2.5608 1.3514 8.0700 2.5237 1.2388 1.2645 1.4219 1.1617 1.2610 1.6321 1.3234 1.4146 1.2620 1.4738 2.4040 1.8386 2.8893 1.4195 1.2796 1.1828 3.5535 2.2700 3.5583 1.1656 1.0893 1.0504 1.3003 1.0864 2.4648 7.3206 6.3558 1.0330 1.0837 1.1039 1.0548 1.0762 1.0719 1.0991 1.0872 1.0878 1.0951 1.0968 1.1169 1.1149 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0023 0.0064 0.0139 0.0275 0.0359 0.0769 0.0399 0.1012 0.0789 0.2019 0.0715 0.3056 0.3629 0.3052 0.5083 0.4856 0.4772 0.7672 1.6298 0.8348 1.0495 0.5082 0.6808 0.5575 0.5794 0.7429 1.1966 2.0800 0.7739 1.3857 1.4109 0.7602 4.6393 1.5031 0.7906 0.8408 1.0197 0.8418 0.9187 1.2326 1.0409 1.1318 1.0284 1.2489 2.0535 1.6277 2.5717 1.3369 1.2733 1.2819 3.9224 2.5924 4.2136 1.4153 1.3400 1.3306 1.6576 1.3875 3.2655 10.7881 9.8587 5.3249 5.7503 6.0303 5.9390 6.0800 6.0953 6.3209 6.3199 6.3397 6.4537 6.4878 6.6943 6.7668 7.8779</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.5136 0.4023 0.6618 3.7558 4.5291 1.7136 0.5400 0.3338 1.2695 5.1778 134.5949 5.8324 43.1719 4.4643 1.7941 2.7253 23.9099 22.6465 0.8005 10.9797 10.5399 4.9860 45.1176 3.1973 0.6307 40.1199 16.4592 32.0455 3.3185 28.4166 67.3649 1.3332 50.6903 4.7479 33.4584 9.6535 3.8554 3.3577 0.2544 3.4402 2.3708 4.6843 84.1774 7.6910 4.5972 63.8262 123.3039 19.9292 1.0284 31.2721 13.4560 15.3932 11.1365 8.6834 10.6525 13.3805 2.0390 50.5297 99.4447 19.3183 54.5073 65.7356 17.1895 50.7426 19.8367 21.3465 7.0589 27.6301 8.4029 2.5084 18.2020 4.2760 1.7235 26.3561 5.2287</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 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="6075">-0.03 -0.03 0.23 0.01 -0.01 -0.10 0.02 -0.03 -0.04 -0.03 0.05 -0.15 0.00 -0.01 -0.12 0.00 0.02 0.08 0.01 0.00 0.04 0.01 -0.03 -0.15 0.01 0.03 0.19 0.01 -0.03 -0.20 0.00 0.03 0.16 0.01 0.00 -0.04 0.00 0.02 0.07 0.07 -0.10 -0.04 -0.08 0.13 -0.14 -0.02 0.01 -0.24 0.04 -0.08 -0.17 -0.02 0.05 -0.08 0.02 0.15 0.10 -0.12 -0.11 0.20 0.01 -0.05 -0.26 0.00 0.05 0.33 0.01 -0.05 -0.35 0.00 0.05 0.28 -0.04 0.17 0.15 0.04 -0.10 0.19 0.00 0.01 -0.01 -0.05 -0.06 0.06 -0.01 0.04 0.05 -0.03 -0.06 -0.02 0.18 0.07 -0.07 0.03 0.08 0.19 -0.01 -0.04 -0.02 -0.01 -0.04 -0.09 0.00 -0.03 -0.07 -0.03 -0.04 -0.12 0.00 0.00 -0.05 -0.03 -0.01 -0.09 -0.01 0.00 -0.04 -0.03 0.07 0.19 -0.17 -0.18 -0.09 0.34 0.16 -0.11 0.18 0.02 -0.18 -0.07 0.04 0.26 0.09 0.18 0.33 0.05 0.01 0.00 -0.09 -0.11 0.04 0.01 -0.03 -0.06 -0.04 -0.05 -0.15 0.01 0.01 -0.02 -0.04 -0.01 -0.11 0.07 0.12 0.19 -0.15 0.02 0.20 -0.03 0.11 0.30 0.02 -0.05 -0.12 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                        x3="0.406137"
                        y3="-0.098892"
                        z3="0.456451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.44409"
                        y3="-0.48118"
                        z3="1.531394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.193353"
                        y3="0.266159"
                        z3="-0.771276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.840899"
                        y3="-0.49919"
                        z3="1.383033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.598177"
                        y3="0.253162"
                        z3="-0.939391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.424548"
                        y3="-0.131968"
                        z3="0.143336"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.478694"
                        y3="0.189517"
                        z3="-1.156927"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.494756"
                        y3="-0.853265"
                        z3="-1.312352"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.866742"
                        y3="2.214355"
                        z3="-0.709961"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.189234"
                        y3="1.385197"
                        z3="-2.318755"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.927676"
                        y3="-0.129395"
                        z3="-1.180064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.596991"
                        y3="0.694709"
                        z3="0.428251"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.195217"
                        y3="0.820087"
                        z3="1.282801"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.110481"
                        y3="-2.033811"
                        z3="1.114209"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.010554"
                        y3="-0.769402"
                        z3="2.485067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.437939"
                        y3="0.574712"
                        z3="-1.610976"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.500208"
                        y3="-0.792631"
                        z3="2.205777"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.026864"
                        y3="0.541432"
                        z3="-1.90405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.17339"
                        y3="-0.480466"
                        z3="-1.984427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.255501"
                        y3="1.239719"
                        z3="-1.429051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.556306"
                        y3="0.076893"
                        z3="-0.967676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,4,5,8,9,10,11,3,7,12,6,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s6;s7;s7;s8;s9;s2s10s11;s2;s3;s4;s4;s5;s5;s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
