<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221639</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.19736"
                        y3="-1.52597"
                        z3="-0.28251"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.56442"
                        y3="0.52721"
                        z3="-1.2197"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.22477"
                        y3="-0.90958"
                        z3="0.54923"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3840"
                        y3="0.52902"
                        z3="-0.01947"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59555"
                        y3="-0.52819"
                        z3="-1.12483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.46703"
                        y3="-1.76849"
                        z3="0.40753"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9007"
                        y3="1.61025"
                        z3="0.92972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.71504"
                        y3="-0.04376"
                        z3="-0.54512"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16635"
                        y3="1.25024"
                        z3="-0.83454"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4886"
                        y3="-0.89924"
                        z3="0.24848"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.39622"
                        y3="1.68484"
                        z3="-0.33346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.71821"
                        y3="-0.46063"
                        z3="0.74789"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17303"
                        y3="0.82955"
                        z3="0.45578"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.81733"
                        y3="-0.92638"
                        z3="1.58127"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.40011"
                        y3="0.74128"
                        z3="-0.41344"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.50452"
                        y3="-0.96678"
                        z3="-2.13806"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.82997"
                        y3="-1.78572"
                        z3="-0.62946"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2458"
                        y3="-2.81289"
                        z3="0.67058"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.28031"
                        y3="-1.42191"
                        z3="1.05266"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.91437"
                        y3="2.59208"
                        z3="0.43705"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.52259"
                        y3="1.67619"
                        z3="1.82784"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.86076"
                        y3="1.43999"
                        z3="1.24436"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.54722"
                        y3="1.91182"
                        z3="-1.44264"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.11945"
                        y3="-1.90099"
                        z3="0.47612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.74983"
                        y3="2.68915"
                        z3="-0.55849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.32163"
                        y3="-1.12466"
                        z3="1.3638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.13213"
                        y3="1.16866"
                        z3="0.8429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14O2"/>
               <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/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;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-23258.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=000221639.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000221639</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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 5 4 5 4 6 14 7 15 8 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4585 1.4378 1.4534 1.4358 1.5551 1.5169 1.1097 1.5178 1.1103 1.5127 1.1078 1.0988 1.0995 1.0944 1.0986 1.0944 1.0998 1.4007 1.4 1.3973 1.0912 1.3978 1.0916 1.3992 1.0883 1.3988 1.0883 1.0884</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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 4 1 1 1 4 4 6 2 2 2 3 3 7 1 1 1 2 2 8 3 3 3 17 17 18 4 4 4 20 20 21 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 5 4 6 14 6 14 14 3 7 15 7 15 15 2 8 16 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">109.6125 109.0792 104.7454 106.5177 105.3865 113.9408 113.0609 112.2717 104.0705 109.7421 102.9024 113.4348 113.5979 112.1565 105.4478 111.1226 107.1855 111.9963 106.6197 113.9595 111.5642 110.5311 111.9742 106.1029 108.4105 108.0169 110.625 112.0372 111.7001 107.8847 106.1662 108.1724 119.7236 120.0162 120.2393 119.7905 119.5004 120.7066 119.7921 119.48 120.7264 120.0521 119.9245 120.0234 120.0554 119.9013 120.0433 120.0697 119.9577 119.9726</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 14 14 14 1 1 1 4 4 4 14 14 14 2 2 2 3 3 3 15 15 15 1 1 2 2 16 16 5 5 10 10 5 5 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 3 3 5 5 5 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 6 14 2 8 16 3 7 15 1 8 16 2 7 15 2 7 15 2 7 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">9.3744 130.4202 -110.1329 -22.6882 98.8678 -136.021 -21.5381 100.1679 -140.2759 27.7651 -93.2225 141.4928 7.2367 -111.9846 118.3795 -108.773 132.0058 2.3698 121.4568 2.2355 -127.4004 -62.143 55.6626 176.1443 52.8265 170.6321 -68.8863 -177.01 -59.2044 61.2772 56.8887 177.3095 -61.143 172.8065 -66.7728 54.7747 -56.8326 63.5881 -174.8644 -152.4712 29.1908 -34.8245 146.8375 86.3112 -92.0268 -178.0426 2.5239 0.2917 -179.1419 178.0437 -2.3959 -0.2856 179.2747 -0.0548 179.8879 179.3718 -0.6855 0.0427 -179.9137 -179.5121 0.5315 -0.1873 179.8223 179.8701 -0.1203 0.1933 -179.8163 -179.8503 0.1401</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</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= 5395 LenP2D= 18698.</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= 9.73D-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 157</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">0.00089 0.00177 0.00394 0.00526 0.01252 0.01572 0.02081 0.02100 0.02107 0.02113 0.02115 0.02122 0.02139 0.02158 0.03950 0.04135 0.04889 0.05241 0.05533 0.05708 0.05733 0.05800 0.06414 0.07310 0.08292 0.09075 0.09831 0.13298 0.15273 0.15723 0.15891 0.15923 0.16000 0.16001 0.16004 0.16016 0.16041 0.16107 0.16416 0.16558 0.17582 0.19133 0.21981 0.22021 0.22750 0.24061 0.24690 0.25257 0.29781 0.31050 0.31534 0.32539 0.32784 0.32939 0.33638 0.33779 0.33846 0.34012 0.34250 0.34318 0.34653 0.34678 0.34946 0.34995 0.35011 0.35061 0.35485 0.37005 0.37540 0.41764 0.41995 0.45372 0.45772 0.45823 0.47210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02884023D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082097 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000208 0.00000207</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">2.81593 2.76899 2.82977 2.79281 2.93894 2.88078 2.09974 2.89143 2.09439 2.89270 2.08721 2.08637 2.08478 2.08871 2.08510 2.09105 2.08670 2.67534 2.67788 2.67149 2.06910 2.67016 2.07033 2.67276 2.07121 2.67349 2.07116 2.07115 1.81937 1.87424 1.79651 1.89414 1.89737 2.01514 1.91065 1.94174 1.82380 1.91851 1.86085 2.00282 1.91485 1.93485 1.85338 1.96220 1.85709 1.94651 1.88453 1.95426 1.92737 1.93135 1.92699 1.89171 1.89826 1.88712 1.92804 1.92812 1.93183 1.88496 1.89121 1.89851 2.10668 2.08854 2.08698 2.09722 2.07518 2.11070 2.09792 2.07890 2.10626 2.09785 2.09097 2.09436 2.09701 2.09177 2.09440 2.08937 2.09718 2.09663 0.66061 2.80434 -1.36455 -0.63159 1.50156 -2.63634 0.07394 2.23155 -1.95330 0.33895 -1.80413 2.32493 -0.44784 -2.55007 1.54151 -2.50837 1.67259 -0.51902 1.56779 -0.53444 -2.72605 -1.00150 1.09311 -3.10146 1.00379 3.09840 -1.09616 -3.08825 -0.99364 1.09498 1.02166 3.10620 -1.07307 3.07078 -1.12786 0.97606 -1.03125 1.05329 -3.12597 -2.55060 0.63905 -0.47109 2.71856 1.64290 -1.45064 -3.09765 0.05780 -0.00407 -3.13181 3.10087 -0.05658 0.00679 3.13252 0.00140 -3.13919 3.12885 -0.01174 -0.00684 3.13448 -3.13232 0.00900 -0.00141 3.14133 3.13918 -0.00127 0.00412 -3.13861 -3.13720 0.00325</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00003 -0.00012 -0.00002 0.00016 -0.00007 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00005 0.00005 -0.00001 -0.00002 0.00005 0.00003 -0.00009 0.00005 -0.00004 0.00003 -0.00006 -0.00002 0.00005 0.00004 0.00007 0.00005 -0.00006 -0.00010 0.00000 0.00006 -0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00010 0.00002 0.00001 0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00027 -0.00019 -0.00032 0.00024 0.00024 0.00031 -0.00006 -0.00013 -0.00008 -0.00010 -0.00018 -0.00007 0.00022 0.00027 0.00027 0.00017 0.00022 0.00022 0.00023 0.00028 0.00028 -0.00017 -0.00017 -0.00024 -0.00009 -0.00009 -0.00015 -0.00008 -0.00008 -0.00015 0.00045 0.00051 0.00049 0.00045 0.00051 0.00049 0.00042 0.00048 0.00046 -0.00110 -0.00103 -0.00104 -0.00097 -0.00120 -0.00114 0.00006 0.00010 0.00000 0.00004 -0.00004 -0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">0.00004 -0.00003 0.00003 0.00007 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00007 0.00000 0.00001 -0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00005 -0.00008 0.00004 0.00004 0.00000 0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00006 -0.00007 -0.00002 0.00001 0.00002 0.00000 0.00005 -0.00007 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00010 0.00003 0.00009 0.00022 0.00009 0.00017 0.00049 0.00045 0.00053 -0.00046 -0.00036 -0.00039 -0.00033 -0.00028 -0.00033 -0.00027 -0.00022 -0.00027 -0.00034 -0.00029 -0.00034 0.00015 0.00017 0.00020 0.00005 0.00007 0.00010 0.00011 0.00013 0.00016 0.00021 0.00021 0.00015 0.00015 0.00016 0.00010 0.00015 0.00016 0.00010 0.00005 0.00003 -0.00006 -0.00008 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00004 -0.00004 0.00000 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00005 0.00007 0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">0.00007 -0.00015 0.00001 0.00022 -0.00009 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00004 0.00004 -0.00006 0.00005 -0.00007 -0.00005 0.00011 0.00002 0.00004 0.00010 -0.00014 -0.00006 0.00004 0.00006 -0.00002 -0.00006 0.00000 0.00000 0.00001 0.00008 -0.00002 -0.00011 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00016 -0.00016 -0.00023 0.00046 0.00033 0.00048 0.00043 0.00033 0.00045 -0.00056 -0.00054 -0.00046 -0.00011 -0.00002 -0.00006 -0.00010 -0.00001 -0.00005 -0.00010 -0.00001 -0.00006 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 0.00002 0.00005 0.00001 0.00065 0.00072 0.00064 0.00061 0.00068 0.00060 0.00057 0.00064 0.00056 -0.00105 -0.00100 -0.00110 -0.00105 -0.00124 -0.00119 0.00007 0.00013 0.00003 0.00008 -0.00008 -0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00006 -0.00002 0.00003 0.00006 -0.00005 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">2.81600 2.76884 2.82977 2.79304 2.93884 2.88079 2.09976 2.89144 2.09439 2.89265 2.08722 2.08637 2.08478 2.08871 2.08509 2.09104 2.08669 2.67534 2.67787 2.67147 2.06911 2.67016 2.07032 2.67276 2.07121 2.67347 2.07116 2.07114 1.81954 1.87425 1.79650 1.89413 1.89736 2.01515 1.91072 1.94169 1.82384 1.91845 1.86090 2.00274 1.91480 1.93495 1.85340 1.96224 1.85719 1.94637 1.88447 1.95430 1.92743 1.93133 1.92693 1.89172 1.89826 1.88713 1.92812 1.92810 1.93171 1.88499 1.89123 1.89852 2.10666 2.08854 2.08699 2.09721 2.07521 2.11068 2.09791 2.07888 2.10628 2.09786 2.09096 2.09436 2.09700 2.09177 2.09442 2.08938 2.09717 2.09664 0.66044 2.80418 -1.36478 -0.63112 1.50189 -2.63587 0.07437 2.23187 -1.95285 0.33839 -1.80467 2.32447 -0.44795 -2.55009 1.54144 -2.50847 1.67258 -0.51907 1.56768 -0.53445 -2.72610 -1.00153 1.09310 -3.10149 1.00375 3.09839 -1.09621 -3.08823 -0.99359 1.09500 1.02231 3.10692 -1.07242 3.07138 -1.12719 0.97665 -1.03068 1.05393 -3.12541 -2.55165 0.63805 -0.47218 2.71751 1.64166 -1.45183 -3.09757 0.05793 -0.00404 -3.13173 3.10079 -0.05659 0.00675 3.13256 0.00139 -3.13916 3.12879 -0.01176 -0.00681 3.13454 -3.13237 0.00898 -0.00141 3.14133 3.13914 -0.00131 0.00411 -3.13862 -3.13724 0.00321</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">0.000038 0.000006 0.003324 0.000821</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.602378e-08</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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 5 4 5 4 6 14 7 15 8 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4901 1.4653 1.4974 1.4779 1.5552 1.5244 1.1111 1.5301 1.1083 1.5308 1.1045 1.1041 1.1032 1.1053 1.1034 1.1065 1.1042 1.4157 1.4171 1.4137 1.0949 1.413 1.0956 1.4144 1.096 1.4147 1.096 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 4 1 1 1 4 4 6 2 2 2 3 3 7 1 1 1 2 2 8 3 3 3 17 17 18 4 4 4 20 20 21 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 5 4 6 14 6 14 14 3 7 15 7 15 15 2 8 16 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">104.242 107.3858 102.9323 108.5261 108.7114 115.4588 109.4723 111.2532 104.4961 109.9225 106.619 114.7529 109.7128 110.8585 106.1909 112.4256 106.4033 111.5266 107.9755 111.9709 110.4301 110.6582 110.4083 108.3872 108.7621 108.1237 110.4687 110.4733 110.6854 108.0002 108.3582 108.7766 120.7037 119.6644 119.5751 120.1619 118.899 120.9343 120.2017 119.112 120.6799 120.198 119.8038 119.9982 120.1498 119.8497 120.0006 119.7123 120.1594 120.1283</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 5 5 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 14 14 14 1 1 1 4 4 4 14 14 14 2 2 2 3 3 3 15 15 15 1 1 2 2 16 16 5 5 10 10 5 5 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 3 3 5 5 5 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">4 6 14 2 8 16 3 7 15 1 8 16 2 7 15 2 7 15 2 7 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">37.85 160.6769 -78.1829 -36.1872 86.033 -151.0512 4.2364 127.8582 -111.9156 19.4206 -103.369 133.2086 -25.6594 -146.1082 88.3219 -143.719 95.8322 -29.7377 89.8277 -30.6211 -156.191 -57.382 62.6303 -177.7005 57.513 177.5253 -62.8055 -176.9436 -56.9313 62.7379 58.5366 177.9721 -61.4822 175.9426 -64.6218 55.9239 -59.0863 60.3493 -179.105 -146.1384 36.6149 -26.9912 155.7621 94.1311 -83.1156 -177.4821 3.3115 -0.233 -179.4394 177.6668 -3.242 0.3888 179.48 0.0801 -179.8626 179.27 -0.6726 -0.3918 179.5926 -179.4686 0.5158 -0.0805 179.9847 179.8621 -0.0727 0.2361 -179.8291 -179.7483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.197364"
                                 y3="-1.525965"
                                 z3="-0.282512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.564423"
                                 y3="0.527208"
                                 z3="-1.219699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.224772"
                                 y3="-0.909582"
                                 z3="0.549232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.383996"
                                 y3="0.52902"
                                 z3="-0.019473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.595548"
                                 y3="-0.52819"
                                 z3="-1.124827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.467029"
                                 y3="-1.768494"
                                 z3="0.407526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.900701"
                                 y3="1.610245"
                                 z3="0.929716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.715038"
                                 y3="-0.043757"
                                 z3="-0.545121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.166349"
                                 y3="1.250242"
                                 z3="-0.834544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.488596"
                                 y3="-0.89924"
                                 z3="0.248475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.396224"
                                 y3="1.684843"
                                 z3="-0.333456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.718208"
                                 y3="-0.460632"
                                 z3="0.747888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.173033"
                                 y3="0.829547"
                                 z3="0.45578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.817333"
                                 y3="-0.926377"
                                 z3="1.581274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.400109"
                                 y3="0.741277"
                                 z3="-0.41344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.504523"
                                 y3="-0.966779"
                                 z3="-2.138056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.829974"
                                 y3="-1.78572"
                                 z3="-0.629458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.245798"
                                 y3="-2.812885"
                                 z3="0.670584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.28031"
                                 y3="-1.421914"
                                 z3="1.052663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.914368"
                                 y3="2.592081"
                                 z3="0.437045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.522593"
                                 y3="1.676192"
                                 z3="1.827844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.860755"
                                 y3="1.439991"
                                 z3="1.244359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.547217"
                                 y3="1.911823"
                                 z3="-1.442639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.119452"
                                 y3="-1.900991"
                                 z3="0.476121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.749825"
                                 y3="2.689152"
                                 z3="-0.558487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.321625"
                                 y3="-1.124656"
                                 z3="1.363803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.132128"
                                 y3="1.168658"
                                 z3="0.842901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6576465 0.5375286 0.4795236</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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">1.13233 0.85938 0.94246 0.90354 1.15119 1.13819 1.14913 0.33719 0.36855 0.28929 1.13233 0.85938 0.94314 0.89779 1.11059 1.19010 1.13938 0.28142 0.37616 0.32436 1.17446 0.81405 0.75265 0.52226 0.81242 0.85742 0.88061 0.05564 0.03975 0.10890 1.17446 0.81403 0.75200 0.53053 0.87864 0.90308 0.77025 0.12704 0.05487 0.06622 1.17452 0.81386 0.76399 0.55760 0.84519 0.73939 0.92236 0.04228 0.12220 0.17097 1.17421 0.81428 0.72931 0.68302 0.88675 0.91310 0.93125 0.15662 0.20633 0.23256 1.17420 0.81429 0.72874 0.67862 0.92744 0.90200 0.90556 0.21143 0.18077 0.19302 1.17436 0.81394 0.76092 0.36873 0.88143 0.91092 0.82069 -0.02400 -0.13968 0.08538 1.17436 0.81403 0.75253 0.54012 0.89943 0.91124 0.81888 0.09038 0.13702 0.23357 1.17436 0.81403 0.75276 0.54258 0.88867 0.92952 0.80991 0.06804 0.22344 0.17985 1.17438 0.81412 0.75574 0.50775 0.88884 0.92203 0.81142 0.03641 0.16117 0.15410 1.17439 0.81412 0.75583 0.50907 0.89371 0.90926 0.81880 0.08244 0.04297 0.21844 1.17439 0.81415 0.75634 0.51911 0.90484 0.90194 0.81268 0.16710 0.01576 0.17513 0.51721 0.25777 0.51605 0.25328 0.51611 0.23503 0.51055 0.25448 0.51063 0.25329 0.51291 0.27717 0.51134 0.25938 0.51289 0.26909 0.51037 0.24465 0.51483 0.22127 0.51404 0.21652 0.51972 0.24839 0.51963 0.24975 0.51956 0.24917</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5277 0.6644 1.6050</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8154</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.3399 -76.4141 -78.2782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0826 -1.3439 -1.0466</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3375 -1.7367 -3.6008 1.0826 -1.3439 -1.0466</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.5347 4.4846 7.8428 24.5128 2.0516 23.1344 15.7825 -8.5810 2.9241 -4.4597</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2168.2925 -734.3182 -352.0516 -172.1294 45.5348 -194.3700 -2.8494 -2.4455 28.4821 -480.9795 -448.8585 -182.0522 1.1620 -3.7967 -68.5393</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="-1.262369"
                                 y3="-1.464231"
                                 z3="-0.613495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.451596"
                                 y3="0.775339"
                                 z3="-1.311652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.041982"
                                 y3="-0.767663"
                                 z3="0.448328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.484881"
                                 y3="0.548513"
                                 z3="-0.251831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.539341"
                                 y3="-0.387281"
                                 z3="-1.295017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.174389"
                                 y3="-1.683966"
                                 z3="0.897745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.564337"
                                 y3="1.768326"
                                 z3="0.668429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.787597"
                                 y3="-0.050295"
                                 z3="-0.610275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.275822"
                                 y3="1.278493"
                                 z3="-0.594349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.564103"
                                 y3="-1.087656"
                                 z3="-0.036671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.527868"
                                 y3="1.568181"
                                 z3="-0.005299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.813857"
                                 y3="-0.796165"
                                 z3="0.554665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.300281"
                                 y3="0.532248"
                                 z3="0.569718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.359711"
                                 y3="-0.527106"
                                 z3="1.291692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.44742"
                                 y3="0.386992"
                                 z3="-0.776968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.393244"
                                 y3="-0.720861"
                                 z3="-2.33776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.812065"
                                 y3="-1.958162"
                                 z3="0.03918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.77244"
                                 y3="-2.610102"
                                 z3="1.342485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.798993"
                                 y3="-1.180406"
                                 z3="1.657992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.813141"
                                 y3="2.673528"
                                 z3="0.088628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.350878"
                                 y3="1.625376"
                                 z3="1.433502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.59916"
                                 y3="1.936055"
                                 z3="1.177967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.662595"
                                 y3="2.072817"
                                 z3="-1.032366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.175139"
                                 y3="-2.111814"
                                 z3="-0.045504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.899168"
                                 y3="2.599352"
                                 z3="0.005781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.406624"
                                 y3="-1.601925"
                                 z3="1.002567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.270993"
                                 y3="0.757512"
                                 z3="1.026005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.353488 0.000000 1.490125 2.413906 0.000000 2.382535 1.497448 1.555217 0.000000 1.465286 1.477894 2.332782 2.397722 0.000000 2.447029 3.727953 1.524445 2.604018 3.665116 0.000000 3.713203 2.478899 2.598565 1.530078 3.549982 3.513271 0.000000 2.490298 2.487485 3.105120 3.346066 1.530750 4.543164 4.022180 0.000000 3.737019 2.864698 4.035065 3.846176 2.561358 5.550395 4.072022 1.415731 0.000000 2.909206 3.767063 3.652597 4.372369 2.549203 4.866418 5.069302 1.417075 2.448014 0.000000 4.891965 4.262779 5.152229 5.121342 3.859401 6.626287 5.140478 2.452346 1.413689 2.825472 0.000000 4.292613 4.913944 4.857087 5.525868 3.851292 6.063414 5.959407 2.453393 2.826657 1.412986 2.446524 0.000000 5.118955 5.116540 5.499480 5.843227 4.366403 6.851318 5.994279 2.836428 2.451606 2.450737 1.414364 1.414749 0.000000 2.125421 2.912423 1.111135 2.192128 2.717281 2.187824 2.666194 2.907878 3.709902 3.259977 4.602791 4.246678 4.833116 0.000000 2.868484 2.102384 2.193134 1.108305 3.053653 2.677327 2.185656 4.260795 4.810108 5.276172 6.139605 6.509739 6.882306 3.077898 0.000000 2.069074 2.100386 3.237718 3.215175 1.104506 4.373881 4.466192 2.197327 3.134116 3.043149 4.383262 4.319408 4.864755 3.760920 3.604359 0.000000 2.677854 3.855982 2.172070 2.851232 3.867618 1.104060 3.979887 5.021816 6.063323 5.446716 7.254779 6.746763 7.554408 3.103345 2.509744 4.343857 0.000000 2.723819 4.500032 2.174320 3.549842 4.109024 1.103216 4.434895 4.799973 5.938091 4.798491 6.882429 5.926023 6.881095 2.517391 3.732325 4.772212 1.790098 0.000000 3.416822 4.260751 2.172725 2.891967 4.469300 1.105296 3.346435 5.240133 6.072312 5.625237 7.095804 6.715263 7.383578 2.551680 2.917082 5.270327 1.796004 1.788125 0.000000 4.474250 2.723547 3.544836 2.177006 4.056253 4.446675 1.103386 4.568696 4.374036 5.772561 5.454996 6.627146 6.495418 3.715357 2.525829 4.823395 4.738444 5.430521 4.276401 0.000000 4.254144 3.444664 2.900071 2.179435 4.404582 3.357072 1.106534 4.910384 5.063483 5.803360 6.052526 6.681330 6.795511 2.935649 2.535566 5.336183 3.872800 4.275763 2.850196 1.787867 0.000000 3.858070 2.750862 2.835235 2.180389 3.554821 3.957831 1.104232 3.583295 3.440786 4.541410 4.309038 5.227643 5.132754 2.477384 3.104421 4.568782 4.621549 4.697999 3.844739 1.790048 1.797313 0.000000 4.048660 2.496248 4.192317 3.583203 2.750585 5.706242 3.660398 2.168269 1.094923 3.434051 2.188324 3.921434 3.449262 4.031199 4.449659 3.259369 6.117155 6.274481 6.142252 3.701111 4.731667 3.165409 0.000000 2.585232 4.103477 3.521431 4.529421 2.733997 4.471148 5.435888 2.172330 3.435921 1.095569 3.920951 2.185528 3.447578 3.274883 5.305387 3.106286 4.990289 4.214046 5.339608 6.230880 6.053006 5.057555 4.329865 0.000000 5.849324 4.898142 5.995631 5.767173 4.736602 7.485352 5.565931 3.443673 2.177172 3.921508 1.096038 3.440651 2.179871 5.437495 6.766565 5.230294 8.112502 7.816158 7.866494 5.713391 6.484603 4.695629 2.521357 5.016970 0.000000 4.942683 5.882966 5.539899 6.395915 4.724923 6.582359 6.864592 3.445014 3.922661 2.177010 3.440578 1.096010 2.180220 4.894567 7.355301 5.135470 7.291399 6.269992 7.247633 7.602648 7.501001 6.132369 5.017407 2.517532 4.347622 0.000000 6.184028 6.181665 6.520239 6.878835 5.462326 7.836516 6.918912 3.932431 3.444999 3.444006 2.181572 2.181586 1.096003 5.781493 7.934853 5.937643 8.583970 7.813510 8.323437 7.398293 7.681937 5.989220 4.357459 4.354937 2.512993 2.512891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4717435 0.5254372 0.4588559</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= 157 157 157 157 157 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= 5378 LenP2D= 18531.</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= 1.06D-03 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= 155 155 155 155 155 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">-577.003680046606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.085126644793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081446598186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.230236733809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145110089017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.233513592839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003276859029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237599550931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004085958092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237800415166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200864235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237818626557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018211391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237821003506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002376949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848291767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027288260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848561564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848540616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848585948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848587773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848587872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848587898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.237848587892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-577.237848588</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">5.749811267381e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.969973123388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.005765366397e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   939524096 MDV=   860533064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533064 LenY=   860507659</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">-2.07622140e-01 2.61376873e-01 6.31437829e-01</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">0.006459041 -0.024488393 -0.005312976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947038 0.012747103 -0.026631659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006408926 -0.002500936 0.005094755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005323690 0.004744395 0.005951687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004603724 -0.002484242 -0.004889621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004616833 -0.007807725 0.002357745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002582930 0.009275545 0.004360241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000867 -0.002785539 -0.005526255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002999528 0.005806498 -0.006475626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617912 -0.009744685 0.001830920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002830819 0.008814995 -0.002080303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005368451 -0.005199858 0.005590707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009843005 0.003234413 0.004008761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263703 0.005451680 0.001185155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217499 -0.002804956 0.008259406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004066555 0.001294623 0.001303596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282400 0.003457009 -0.004117650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401098 -0.002566005 0.002716389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005101928 0.002978658 0.004913503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068947 0.003259708 -0.002388496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005257032 -0.000470562 0.005932109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730574 -0.003234668 0.001242520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001782988 0.001219104 -0.001407853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338546 -0.001687343 -0.000013609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732470 0.004876676 -0.000896583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002981902 -0.003030469 0.003094298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004627469 0.001644974 0.001898838</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026631659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006044350</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">-577.247352189512</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247379368404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027178892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247379183636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451465543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072281907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451465814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451688975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451752435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451753823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451753978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247451753982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-577.247451754</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.743299458994e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.939060587938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.907239413118e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   939524096 MDV=   860533064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533064 LenY=   860507659</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">-18.771790 -18.763456 -9.995425 -9.956604 -9.955140 -9.911417 -9.906358 -9.906032 -9.905716 -9.903688 -9.902624 -9.895292 -9.892475 -0.981928 -0.893946 -0.776274 -0.732664 -0.682717 -0.672715 -0.663262 -0.606830 -0.564569 -0.547323 -0.527705 -0.521362 -0.467877 -0.454531 -0.433786 -0.417882 -0.398278 -0.393509 -0.385136 -0.373755 -0.370318 -0.367453 -0.349231 -0.343529 -0.335061 -0.326345 -0.315083 -0.311565 -0.300556 -0.283472 -0.273064 -0.226405 -0.222706 -0.219808 -0.207524 -0.040880 -0.037105 0.052281 0.059061 0.084839 0.093533 0.098396 0.102494 0.111182 0.118474 0.131344 0.137674 0.141979 0.147569 0.148837 0.158988 0.164467 0.166762 0.177777 0.178756 0.192736 0.197808 0.212008 0.217861 0.230030 0.231000 0.244699 0.248078 0.258632 0.269197 0.279747 0.284811 0.291716 0.307466 0.311492 0.322691 0.326162 0.331073 0.352374 0.364616 0.368241 0.379478 0.383304 0.390311 0.397223 0.406315 0.411739 0.417734 0.431527 0.438859 0.448374 0.453478 0.473708 0.494376 0.499292 0.522150 0.528785 0.548905 0.592363 0.617117 0.632277 0.640921 0.667054 0.714957 0.726281 0.776078 0.799184 0.840333 0.868261 0.896186 0.909251 0.920584 0.941966 0.966034 0.974631 0.997073 1.012542 1.018044 1.035199 1.055344 1.062017 1.077067 1.097446 1.103852 1.115544 1.140754 1.142200 1.182236 1.198835 1.257709 1.281856 1.304085 1.359750 1.377865 1.499835 1.749722 1.804104 22.297518 22.455127 22.524705 22.557744 22.573588 22.582278 22.621397 22.647174 22.661748 22.682663 22.779667 41.539554 41.557764</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.117035 29.117245 15.959549 15.959026 15.959620 15.954344 15.956197 15.955885 15.956202 15.954933 15.954911 15.956021 15.956189 2.253721 2.754408 1.497245 1.517695 1.648188 1.602056 1.499172 1.594234 1.642586 1.457859 1.501332 1.567055 1.092120 1.301930 1.296794 1.414280 1.385821 1.181580 1.322702 1.455467 1.233710 1.292648 1.235271 1.324110 1.196387 1.158165 1.147038 1.421312 1.427707 1.844808 2.247321 1.280441 1.204796 2.152389 2.255470 1.440358 1.374232 2.155192 2.127135 1.588436 1.235469 1.094250 1.292033 1.264659 1.175612 1.140496 1.338049 1.295146 1.553213 1.457421 1.253965 1.350859 1.461980 1.163144 1.645622 1.353191 1.355845 1.142043 1.686487 1.445671 1.614506 1.289893 1.363241 1.232551 1.216359 1.323327 1.591373 1.308800 1.463632 1.745962 1.700436 1.607261 1.742828 1.519446 2.081847 1.726369 2.000395 1.867067 1.914750 1.760734 1.639625 1.748325 2.014534 1.899515 2.293898 2.197581 2.131273 1.893866 1.862930 1.788992 1.781080 1.962035 1.624096 2.350224 2.359373 2.970122 1.917321 1.933733 2.889946 2.339483 2.489897 2.671783 2.775901 2.757967 3.105049 2.934874 2.898831 2.922223 2.837646 2.966885 2.971209 2.977683 2.904140 2.988637 2.744757 2.853966 2.895612 2.786557 2.675588 2.636235 2.724602 2.785210 2.595860 2.689006 2.716196 2.990299 2.907141 2.783180 2.981578 2.919172 5.149898 5.096044 57.408731 57.414622 57.409450 57.405944 57.405887 57.397047 57.372325 57.390623 57.391401 57.396554 57.381597 105.843711 105.846812</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.743299458994D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2539.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 18:46:52 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">-0.271253 -0.254644 -0.018169 -0.071132 -0.152369 -0.727431 -0.716080 0.347318 -0.371572 -0.383157 -0.225965 -0.219033 -0.241440 0.225019 0.230672 0.248859 0.234972 0.236078 0.209921 0.229276 0.218023 0.244975 0.263898 0.269440 0.231892 0.230624 0.231276</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">-9.91142 -9.90636 -9.90603 -9.90572 -9.90369 -9.90262 -9.89529 -9.89248 -0.98193 -0.89395 -0.77627 -0.73266 -0.68272 -0.67271 -0.66326 -0.60683 -0.56457 -0.54732 -0.52771 -0.52136 -0.46788 -0.45453 -0.43379 -0.41788 -0.39828 -0.39351 -0.38514 -0.37376 -0.37032 -0.36745 -0.34923 -0.34353 -0.33506 -0.32635 -0.31508 -0.31156 -0.30056 -0.28347 -0.27306 -0.22640 -0.22271 -0.21981 -0.20752</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.04088 -0.03710 0.05228 0.05906 0.08484 0.09353 0.09840 0.10249 0.11118 0.11847 0.13134 0.13767 0.14198 0.14757 0.14884 0.15899 0.16447 0.16676 0.17778 0.17876 0.19274 0.19781 0.21201 0.21786 0.23003 0.23100 0.24470 0.24808 0.25863 0.26920 0.27975 0.28481 0.29172 0.30747 0.31149 0.32269 0.32616 0.33107 0.35237 0.36462 0.36824 0.37948 0.38330 0.39031 0.39722 0.40632 0.41174 0.41773 0.43153 0.43886 0.44837 0.45348 0.47371 0.49438 0.49929 0.52215 0.52879 0.54891 0.59236 0.61712 0.63228 0.64092 0.66705 0.71496 0.72628 0.77608 0.79918 0.84033 0.86826 0.89619 0.90925 0.92058 0.94197 0.96603 0.97463 0.99707 1.01254 1.01804 1.03520 1.05534 1.06202 1.07707 1.09745 1.10385 1.11554 1.14075 1.14220 1.18224 1.19883 1.25771 1.28186 1.30409 1.35975 1.37786 1.49983 1.74972 1.80410 22.29752 22.45513 22.52470 22.55774 22.57359 22.58228 22.62140 22.64717 22.66175 22.68266 22.77967 41.53955 41.55776</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">-18.77179 -18.76346 -9.99543 -9.95660 -9.95514 -9.91142 -9.90636 -9.90603 -9.90572 -9.90369 -9.90262 -9.89529 -9.89248 -0.98193 -0.89395 -0.77627 -0.73266 -0.68272 -0.67271 -0.66326 -0.60683 -0.56457 -0.54732 -0.52771 -0.52136 -0.46788 -0.45453 -0.43379 -0.41788 -0.39828 -0.39351 -0.38514 -0.37376 -0.37032 -0.36745 -0.34923 -0.34353 -0.33506 -0.32635 -0.31508 -0.31156 -0.30056 -0.28347 -0.27306 -0.22640 -0.22271 -0.21981 -0.20752 -0.04088 -0.03710 0.05228 0.05906 0.08484 0.09353 0.09840 0.10249 0.11118 0.11847 0.13134 0.13767 0.14198 0.14757 0.14884 0.15899 0.16447 0.16676 0.17778 0.17876 0.19274 0.19781 0.21201 0.21786 0.23003 0.23100 0.24470 0.24808 0.25863 0.26920 0.27975 0.28481 0.29172 0.30747 0.31149 0.32269 0.32616 0.33107 0.35237 0.36462 0.36824 0.37948 0.38330 0.39031 0.39722 0.40632 0.41174 0.41773 0.43153 0.43886 0.44837 0.45348 0.47371 0.49438 0.49929 0.52215 0.52879 0.54891 0.59236 0.61712 0.63228 0.64092 0.66705 0.71496 0.72628 0.77608 0.79918 0.84033 0.86826 0.89619 0.90925 0.92058 0.94197 0.96603 0.97463 0.99707 1.01254 1.01804 1.03520 1.05534 1.06202 1.07707 1.09745 1.10385 1.11554 1.14075 1.14220 1.18224 1.19883 1.25771 1.28186 1.30409 1.35975 1.37786 1.49983 1.74972 1.80410 22.29752 22.45513 22.52470 22.55774 22.57359 22.58228 22.62140 22.64717 22.66175 22.68266 22.77967 41.53955 41.55776</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="158">0.58056 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08674 0.08818 0.00576 0.01315 0.02226 0.00082 -0.01751 0.01380 0.03491 -0.00131 -0.00685 -0.02243 -0.00231 0.00861 0.01048 -0.00623 -0.01590 0.00392 0.00877 0.03005 0.01269 -0.00284 0.00135 0.00505 -0.00868 -0.00214 0.00357 0.00450 -0.00781 0.02679 0.01464 -0.00071 0.00423 0.00402 0.00349 0.00898 -0.00054 -0.00021 -0.05246 -0.00973 -0.01554 0.00313 0.00588 0.01678 -0.00027 0.00267 0.00028 -0.01177 0.01393 0.01337 -0.00863 0.00210 0.00896 0.00496 -0.00576 -0.00503 -0.00923 0.01206 -0.00216 -0.00432 -0.00354 -0.01042 -0.00516 -0.00997 -0.00348 0.00622 -0.00682 -0.00306 0.00485 -0.00476 -0.00697 0.00396 -0.00577 -0.00285 0.00049 0.00046 -0.00337 0.00107 0.00819 0.00785 -0.00130 0.01055 -0.00747 -0.00050 -0.00145 0.00800 0.00446 -0.00239 -0.00206 0.00154 -0.01142 -0.00891 -0.00273 -0.00951 -0.00088 -0.00984 0.00343 -0.00258 0.00828 -0.01326 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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.37367874e-01 1.40733367e-01 7.85759035e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6033 0.3577 1.9972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.3812 -76.1332 -79.4608</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0459 -1.6892 -0.3826</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2772 -1.4748 -4.8024 0.0459 -1.6892 -0.3826</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.0704 3.2725 14.2015 24.8800 1.3978 28.1826 12.4799 -8.6116 10.6432 -1.2525</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2270.6584 -732.6602 -367.6724 -81.6299 58.1758 -95.8573 5.1838 -6.7182 36.5568 -498.8270 -475.3077 -194.4007 5.3599 -0.5464 -30.6672</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">-577.2474518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.31E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6669079,-1.0964515,-3.5704564,0.0341256,-1.2558798,-0.2844518</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2373679 0.1407334 0.785759</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="-1.26236908"
                        y3="-1.464231"
                        z3="-0.61349477">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031611 0.000029063 -0.000013756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010078 0.000039747 0.000000203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026195 0.000016875 0.000013083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020854 -0.000012911 0.000011264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025105 -0.000071775 -0.000003514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000509 -0.000003974 -0.000010379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005150 0.000008608 0.000007221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007048 0.000025640 -0.000003317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000667 -0.000006805 0.000005295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000714 -0.000001248 -0.000000584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000937 -0.000002118 0.000000788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001452 0.000001079 -0.000005516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004463 0.000002417 -0.000003670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005474 -0.000008274 0.000002607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005606 -0.000005692 0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004998 0.000014348 -0.000003942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001164 -0.000005239 -0.000001067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004305 -0.000005463 -0.000006803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004089 -0.000003318 -0.000004836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003822 -0.000002462 0.000014811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003118 -0.000011097 0.000007125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002185 -0.000007579 0.000003094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001205 0.000005459 0.000004371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002031 0.000002110 -0.000007900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003704 0.000002390 0.000006009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001641 0.000000009 -0.000009724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000487 0.000000211 -0.000000951</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.45159555"
                        y3="0.775339"
                        z3="-1.31165224"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.04198176"
                        y3="-0.7676632"
                        z3="0.4483285"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.48488063"
                        y3="0.54851257"
                        z3="-0.25183102"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.53934138"
                        y3="-0.38728113"
                        z3="-1.29501689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.17438911"
                        y3="-1.68396617"
                        z3="0.89774512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56433745"
                        y3="1.76832623"
                        z3="0.66842897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.78759672"
                        y3="-0.05029491"
                        z3="-0.61027492"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27582168"
                        y3="1.27849302"
                        z3="-0.59434865"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5641031"
                        y3="-1.08765565"
                        z3="-0.03667085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52786752"
                        y3="1.56818102"
                        z3="-0.00529868"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81385708"
                        y3="-0.79616466"
                        z3="0.55466471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.30028123"
                        y3="0.53224786"
                        z3="0.56971826"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.35971126"
                        y3="-0.52710615"
                        z3="1.29169155"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.44742024"
                        y3="0.38699211"
                        z3="-0.77696778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.39324384"
                        y3="-0.72086145"
                        z3="-2.33775975"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8120651"
                        y3="-1.95816249"
                        z3="0.03917969"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.77243995"
                        y3="-2.61010227"
                        z3="1.34248473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79899328"
                        y3="-1.1804056"
                        z3="1.6579922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8131408"
                        y3="2.67352752"
                        z3="0.08862838"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35087777"
                        y3="1.62537632"
                        z3="1.4335023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.59916035"
                        y3="1.93605499"
                        z3="1.1779667"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66259544"
                        y3="2.07281664"
                        z3="-1.03236565"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.17513902"
                        y3="-2.11181446"
                        z3="-0.04550435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.89916752"
                        y3="2.59935179"
                        z3="0.00578146"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.40662421"
                        y3="-1.60192474"
                        z3="1.00256714"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.27099302"
                        y3="0.75751179"
                        z3="1.02600485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 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/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221639</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-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="-1.26237"
                        y3="-1.46423"
                        z3="-0.6135"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4516"
                        y3="0.77534"
                        z3="-1.31165"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.04198"
                        y3="-0.76766"
                        z3="0.44833"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.48488"
                        y3="0.54851"
                        z3="-0.25183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.53934"
                        y3="-0.38728"
                        z3="-1.29502"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.17439"
                        y3="-1.68397"
                        z3="0.89775"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56434"
                        y3="1.76833"
                        z3="0.66843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7876"
                        y3="-0.0503"
                        z3="-0.61028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27582"
                        y3="1.27849"
                        z3="-0.59435"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5641"
                        y3="-1.08766"
                        z3="-0.03667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52787"
                        y3="1.56818"
                        z3="-0.0053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81386"
                        y3="-0.79617"
                        z3="0.55467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.30028"
                        y3="0.53225"
                        z3="0.56972"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.35971"
                        y3="-0.52711"
                        z3="1.29169"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.44742"
                        y3="0.38699"
                        z3="-0.77697"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.39324"
                        y3="-0.72086"
                        z3="-2.33776"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.81207"
                        y3="-1.95816"
                        z3="0.03918"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.77244"
                        y3="-2.6101"
                        z3="1.34249"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79899"
                        y3="-1.18041"
                        z3="1.65799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.81314"
                        y3="2.67353"
                        z3="0.08863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35088"
                        y3="1.62538"
                        z3="1.4335"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.59916"
                        y3="1.93606"
                        z3="1.17797"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6626"
                        y3="2.07282"
                        z3="-1.03237"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.17514"
                        y3="-2.11181"
                        z3="-0.0455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.89917"
                        y3="2.59935"
                        z3="0.00578"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.40662"
                        y3="-1.60193"
                        z3="1.00257"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.27099"
                        y3="0.75751"
                        z3="1.02601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14O2"/>
               <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/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;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-13817.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=000221639-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221639</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">0.000169 0.000053 0.038131 0.010235</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">-1.277885e-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">796.7592364933</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="-1.262369"
                                 y3="-1.464231"
                                 z3="-0.613495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.451596"
                                 y3="0.775339"
                                 z3="-1.311652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.041982"
                                 y3="-0.767663"
                                 z3="0.448328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.484881"
                                 y3="0.548513"
                                 z3="-0.251831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.539341"
                                 y3="-0.387281"
                                 z3="-1.295017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.174389"
                                 y3="-1.683966"
                                 z3="0.897745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.564337"
                                 y3="1.768326"
                                 z3="0.668429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.787597"
                                 y3="-0.050295"
                                 z3="-0.610275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.275822"
                                 y3="1.278493"
                                 z3="-0.594349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.564103"
                                 y3="-1.087656"
                                 z3="-0.036671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.527868"
                                 y3="1.568181"
                                 z3="-0.005299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.813857"
                                 y3="-0.796165"
                                 z3="0.554665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.300281"
                                 y3="0.532248"
                                 z3="0.569718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.359711"
                                 y3="-0.527106"
                                 z3="1.291692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.44742"
                                 y3="0.386992"
                                 z3="-0.776968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.393244"
                                 y3="-0.720861"
                                 z3="-2.33776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.812065"
                                 y3="-1.958162"
                                 z3="0.03918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.77244"
                                 y3="-2.610102"
                                 z3="1.342485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.798993"
                                 y3="-1.180406"
                                 z3="1.657992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.813141"
                                 y3="2.673528"
                                 z3="0.088628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.350878"
                                 y3="1.625376"
                                 z3="1.433502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.59916"
                                 y3="1.936055"
                                 z3="1.177967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.662595"
                                 y3="2.072817"
                                 z3="-1.032366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.175139"
                                 y3="-2.111814"
                                 z3="-0.045504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.899168"
                                 y3="2.599352"
                                 z3="0.005781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.406624"
                                 y3="-1.601925"
                                 z3="1.002567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.270993"
                                 y3="0.757512"
                                 z3="1.026005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.353488 0.000000 1.490125 2.413906 0.000000 2.382535 1.497447 1.555217 0.000000 1.465286 1.477894 2.332782 2.397723 0.000000 2.447029 3.727953 1.524445 2.604018 3.665116 0.000000 3.713203 2.478898 2.598565 1.530077 3.549982 3.513270 0.000000 2.490298 2.487486 3.105121 3.346067 1.530750 4.543164 4.022179 0.000000 3.737020 2.864698 4.035065 3.846177 2.561358 5.550395 4.072022 1.415731 0.000000 2.909206 3.767063 3.652598 4.372369 2.549203 4.866418 5.069301 1.417075 2.448014 0.000000 4.891965 4.262780 5.152230 5.121343 3.859401 6.626287 5.140478 2.452347 1.413690 2.825473 0.000000 4.292613 4.913945 4.857087 5.525868 3.851292 6.063414 5.959407 2.453393 2.826657 1.412986 2.446524 0.000000 5.118955 5.116540 5.499480 5.843227 4.366402 6.851318 5.994279 2.836427 2.451605 2.450737 1.414363 1.414749 0.000000 2.125421 2.912423 1.111136 2.192128 2.717282 2.187824 2.666194 2.907879 3.709902 3.259977 4.602791 4.246678 4.833115 0.000000 2.868484 2.102383 2.193133 1.108305 3.053653 2.677326 2.185656 4.260795 4.810108 5.276172 6.139605 6.509739 6.882306 3.077898 0.000000 2.069074 2.100386 3.237717 3.215176 1.104506 4.373881 4.466192 2.197328 3.134115 3.043149 4.383262 4.319409 4.864755 3.760920 3.604359 0.000000 2.677854 3.855981 2.172069 2.851232 3.867618 1.104060 3.979886 5.021816 6.063323 5.446716 7.254779 6.746762 7.554408 3.103345 2.509743 4.343857 0.000000 2.723819 4.500031 2.174320 3.549843 4.109024 1.103216 4.434895 4.799974 5.938091 4.798491 6.882429 5.926022 6.881095 2.517391 3.732325 4.772212 1.790098 0.000000 3.416822 4.260751 2.172724 2.891967 4.469300 1.105296 3.346436 5.240133 6.072312 5.625236 7.095804 6.715263 7.383577 2.551680 2.917082 5.270327 1.796003 1.788124 0.000000 4.474251 2.723547 3.544836 2.177006 4.056253 4.446676 1.103387 4.568697 4.374037 5.772562 5.454997 6.627146 6.495418 3.715357 2.525829 4.823395 4.738443 5.430521 4.276402 0.000000 4.254144 3.444663 2.900071 2.179434 4.404582 3.357071 1.106534 4.910384 5.063483 5.803360 6.052526 6.681330 6.795511 2.935649 2.535566 5.336183 3.872799 4.275763 2.850196 1.787867 0.000000 3.858071 2.750862 2.835235 2.180389 3.554822 3.957831 1.104232 3.583295 3.440787 4.541410 4.309038 5.227643 5.132754 2.477384 3.104421 4.568782 4.621548 4.697999 3.844739 1.790049 1.797313 0.000000 4.048660 2.496248 4.192317 3.583203 2.750585 5.706242 3.660397 2.168269 1.094923 3.434052 2.188325 3.921435 3.449263 4.031199 4.449658 3.259369 6.117155 6.274481 6.142252 3.701111 4.731667 3.165409 0.000000 2.585232 4.103477 3.521431 4.529421 2.733997 4.471148 5.435887 2.172330 3.435920 1.095569 3.920951 2.185528 3.447577 3.274883 5.305386 3.106286 4.990289 4.214046 5.339608 6.230880 6.053006 5.057555 4.329865 0.000000 5.849325 4.898143 5.995632 5.767173 4.736602 7.485353 5.565932 3.443673 2.177172 3.921508 1.096038 3.440652 2.179871 5.437495 6.766566 5.230294 8.112503 7.816158 7.866494 5.713391 6.484604 4.695630 2.521358 5.016970 0.000000 4.942683 5.882967 5.539899 6.395915 4.724922 6.582359 6.864591 3.445013 3.922661 2.177010 3.440578 1.096010 2.180221 4.894566 7.355301 5.135470 7.291398 6.269992 7.247632 7.602648 7.501001 6.132368 5.017407 2.517532 4.347623 0.000000 6.184028 6.181665 6.520239 6.878836 5.462326 7.836516 6.918912 3.932431 3.444999 3.444006 2.181572 2.181586 1.096003 5.781493 7.934853 5.937643 8.583970 7.813510 8.323437 7.398294 7.681937 5.989220 4.357460 4.354937 2.512993 2.512892 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="1.180836"
                                 y3="-1.267555"
                                 z3="0.699124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.096673"
                                 y3="1.049197"
                                 z3="1.104687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.877075"
                                 y3="-0.623965"
                                 z3="-0.450447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.155358"
                                 y3="0.814172"
                                 z3="0.07207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.330361"
                                 y3="-0.20666"
                                 z3="1.245254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.113486"
                                 y3="-1.448166"
                                 z3="-0.790907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.093053"
                                 y3="1.907344"
                                 z3="-0.996681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.023698"
                                 y3="-0.120747"
                                 z3="0.536497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.667492"
                                 y3="1.12722"
                                 z3="0.35649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.667259"
                                 y3="-1.308083"
                                 z3="0.107355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.942047"
                                 y3="1.187716"
                                 z3="-0.252088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.939743"
                                 y3="-1.24583"
                                 z3="-0.503743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.581708"
                                 y3="0.002095"
                                 z3="-0.682855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.175433"
                                 y3="-0.576193"
                                 z3="-1.310703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.127485"
                                 y3="0.837125"
                                 z3="0.603843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.219686"
                                 y3="-0.419581"
                                 z3="2.323377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.774803"
                                 y3="-1.532449"
                                 z3="0.089152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.827765"
                                 y3="-2.464797"
                                 z3="-1.110137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.677339"
                                 y3="-0.974675"
                                 z3="-1.615259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.228518"
                                 y3="2.902288"
                                 z3="-0.5393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.895146"
                                 y3="1.763009"
                                 z3="-1.745168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.117481"
                                 y3="1.892177"
                                 z3="-1.513746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.156191"
                                 y3="2.038457"
                                 z3="0.683714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.158464"
                                 y3="-2.268874"
                                 z3="0.242554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.434133"
                                 y3="2.157236"
                                 z3="-0.390585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.429308"
                                 y3="-2.167143"
                                 z3="-0.839521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.569954"
                                 y3="0.049707"
                                 z3="-1.15437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,13,11,12,9,10,3,4,8,5,1,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s8;s9;s10;s11s12;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4717435 0.5254371 0.4588559</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= 5378 LenP2D= 18531.</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= 1.06D-03 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= 155 155 155 156 156 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">-577.027769935247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.099901230380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072131295132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.236148321407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136247091027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.241975101005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005826779599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.246936956930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004961855925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247288361208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351404278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247309167318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020806109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247312409551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003242233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459325578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146916027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459595654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459585468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459634305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459635831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459635943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.247459635960</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">-577.247459635957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-577.247459636</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">5.743299166330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.939060354362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.907237415994e+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=81001057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95656 IEndB=       95656 NGot=   939524096 MDV=   860532800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532800 LenY=   860507395</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= 939523664 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=80913373.</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= 1.92D+02 7.57D+00.</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= 4.70D+01 1.17D+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= 2.49D-01 7.87D-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= 3.47D-05 8.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 6.37D-09 8.86D-06.</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= 4.58D-13 6.73D-08.</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= 3.17D-16 3.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 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 117.27 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">144.465 -1.233 120.850 10.777 2.019 86.495</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.629 -3.614 233.777 35.194 7.837 149.511</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">PT1204.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 18:52:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.77178 -18.76347 -9.99542 -9.95660 -9.95515 -9.91142 -9.90636 -9.90604 -9.90572 -9.90370 -9.90263 -9.89529 -9.89248 -0.98193 -0.89395 -0.77627 -0.73267 -0.68272 -0.67272 -0.66326 -0.60683 -0.56457 -0.54732 -0.52771 -0.52136 -0.46787 -0.45453 -0.43379 -0.41788 -0.39828 -0.39351 -0.38514 -0.37376 -0.37032 -0.36746 -0.34924 -0.34353 -0.33506 -0.32635 -0.31508 -0.31157 -0.30056 -0.28347 -0.27307 -0.22641 -0.22271 -0.21980 -0.20754</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.04089 -0.03710 0.05227 0.05906 0.08484 0.09354 0.09838 0.10248 0.11118 0.11847 0.13134 0.13767 0.14198 0.14758 0.14883 0.15898 0.16446 0.16676 0.17778 0.17876 0.19273 0.19781 0.21199 0.21783 0.23002 0.23100 0.24467 0.24808 0.25858 0.26919 0.27974 0.28481 0.29167 0.30747 0.31148 0.32270 0.32615 0.33106 0.35237 0.36462 0.36825 0.37945 0.38328 0.39029 0.39725 0.40635 0.41175 0.41772 0.43154 0.43886 0.44837 0.45346 0.47372 0.49437 0.49929 0.52214 0.52876 0.54890 0.59237 0.61713 0.63228 0.64094 0.66704 0.71497 0.72631 0.77606 0.79917 0.84034 0.86827 0.89618 0.90925 0.92058 0.94197 0.96600 0.97463 0.99703 1.01253 1.01803 1.03517 1.05534 1.06201 1.07706 1.09743 1.10385 1.11554 1.14073 1.14219 1.18222 1.19883 1.25769 1.28186 1.30406 1.35975 1.37786 1.49985 1.74972 1.80412 22.29751 22.45512 22.52470 22.55774 22.57359 22.58227 22.62140 22.64717 22.66175 22.68266 22.77966 41.53956 41.55775</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">-0.270349 -0.285184 -0.009927 -0.019464 -0.144510 -0.726484 -0.703380 0.347656 -0.383280 -0.370327 -0.213525 -0.219873 -0.238912 0.215619 0.212136 0.249099 0.230419 0.236422 0.211386 0.236220 0.209996 0.231990 0.264488 0.259090 0.226499 0.226380 0.227815</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">-0.270349 -0.285184 0.205692 0.192672 0.104589 -0.048257 -0.025175 0.347656 -0.118792 -0.111237 0.012974 0.006507 -0.011097</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">2.22980780e-01 6.68577941e-02 -7.99681885e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44464881e+02 -1.23262056e+00 1.20850219e+02 1.07772995e+01 2.01889460e+00 8.64952139e+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">-16.1020 -10.7739 -4.9065 -0.0003 0.0005 0.0006 17.3830 35.1789 69.8505</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">13.4441 34.5617 69.8285 158.6629 181.9956 200.2349 209.7507 249.5487 291.5536 319.1965 357.4646 404.2439 452.4526 460.6365 514.1565 574.6189 608.0076 614.7143 705.1394 724.2908 738.0470 788.3833 809.3633 843.6200 853.9365 862.4025 895.3414 938.2436 979.7436 986.5882 988.8540 997.4436 1009.0045 1028.6665 1047.6863 1068.7032 1078.3093 1111.3919 1143.4399 1166.4870 1170.4317 1180.1665 1204.0223 1239.9125 1276.2401 1294.4936 1301.9814 1312.6310 1322.9591 1369.3217 1382.2441 1388.7259 1394.3911 1433.1195 1458.9118 1461.4811 1474.8816 1476.7088 1478.8035 1591.9314 1611.7384 2961.6815 2985.4797 2990.7985 2993.3472 3033.6574 3080.1810 3089.5884 3098.5365 3101.1233 3122.3554 3132.6352 3146.4829 3156.2555 3166.0815</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.4617 3.8831 3.5295 4.2964 2.5848 1.2589 1.0620 2.6143 3.8788 2.7750 4.1977 2.8609 3.5072 3.9584 3.4411 5.5003 5.7478 6.4322 2.6870 2.8609 2.1527 2.4458 2.7122 2.7400 2.5841 1.2815 6.5293 1.5566 1.2349 1.3792 6.1436 1.4621 3.2995 2.0749 2.6742 1.7600 1.5520 2.7429 2.1996 2.0217 1.0535 1.1536 2.7255 1.2268 1.3122 1.2132 1.1891 1.3115 1.3388 1.6309 8.9413 1.2340 1.2511 2.1956 1.0504 1.0503 1.0627 2.2021 1.0504 6.3410 6.0801 1.0837 1.0378 1.0793 1.0422 1.0872 1.0981 1.0989 1.1005 1.1003 1.0846 1.0883 1.0928 1.0957 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0004 0.0027 0.0101 0.0637 0.0504 0.0297 0.0275 0.0959 0.1943 0.1666 0.3160 0.2754 0.4230 0.4949 0.5360 1.0700 1.2519 1.4320 0.7872 0.8843 0.6909 0.8957 1.0468 1.1489 1.1102 0.5615 3.0839 0.8073 0.6984 0.7909 3.5395 0.8571 1.9792 1.2936 1.7294 1.1843 1.0632 1.9962 1.6944 1.6208 0.8503 0.9467 2.3279 1.1113 1.2593 1.1978 1.1877 1.3314 1.3805 1.8017 10.0651 1.4022 1.4332 2.6569 1.3173 1.3217 1.3620 2.8293 1.3534 9.4679 9.3057 5.6008 5.4497 5.6878 5.5020 5.8953 6.1383 6.1801 6.2252 6.2344 6.2300 6.2926 6.3743 6.4313 6.4991</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">1.1365 1.3299 0.8133 3.3841 0.7203 0.3276 0.0924 0.8354 1.0026 1.0524 7.2012 0.0183 6.7657 1.4284 6.1023 7.7545 12.5510 0.2155 22.7576 34.4751 50.6157 16.2758 8.2409 16.0666 5.0901 2.5980 61.6448 25.9902 17.9945 0.9140 2.5526 22.5371 68.3995 2.0436 126.9765 4.7962 2.4558 7.5764 1.7782 0.8130 0.0265 13.9615 42.3167 2.3613 3.6154 42.1184 5.7157 0.9397 1.6167 0.8467 0.0062 23.5254 21.0777 12.3902 7.9948 7.5884 12.0020 5.2818 13.3051 0.3354 0.4133 18.6911 22.1284 40.4793 45.2862 28.5517 31.6359 24.3170 13.2475 41.9082 0.0377 9.5677 19.5510 23.7153 17.2902</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>
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