<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185812</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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="2.03115"
                        y3="0.3558"
                        z3="0.31763"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.13821"
                        y3="-0.27034"
                        z3="-1.55381"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.03972"
                        y3="-0.92505"
                        z3="1.07841"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.14641"
                        y3="-0.50381"
                        z3="0.0337"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.26746"
                        y3="1.05993"
                        z3="0.26339"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62165"
                        y3="0.4610"
                        z3="1.65591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26061"
                        y3="-1.33269"
                        z3="0.3319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74228"
                        y3="0.00477"
                        z3="-0.28233"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.56029"
                        y3="0.81574"
                        z3="-0.50749"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.48006"
                        y3="-0.25071"
                        z3="0.74884"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.34857"
                        y3="-1.53212"
                        z3="-1.08036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06981"
                        y3="1.59866"
                        z3="-1.44938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17249"
                        y3="0.16831"
                        z3="-0.42837"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.35299"
                        y3="0.58813"
                        z3="0.37735"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38276"
                        y3="-1.66655"
                        z3="1.80556"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.11147"
                        y3="2.08768"
                        z3="0.26072"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2402"
                        y3="0.41517"
                        z3="2.33455"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.42613"
                        y3="0.99473"
                        z3="2.17473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0095"
                        y3="-1.73314"
                        z3="1.03574"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.09881"
                        y3="-2.10819"
                        z3="-0.42982"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.84439"
                        y3="-0.00462"
                        z3="-1.38262"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88019"
                        y3="-1.17194"
                        z3="1.18442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.37647"
                        y3="0.48176"
                        z3="1.55741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.23258"
                        y3="0.14166"
                        z3="0.05541"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.16778"
                        y3="-1.2387"
                        z3="-1.74711"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.45506"
                        y3="-1.64081"
                        z3="-1.7064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.59222"
                        y3="-2.51864"
                        z3="-0.67231"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.99406"
                        y3="1.38257"
                        z3="-1.96391"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.60406"
                        y3="2.5144"
                        z3="-1.78033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.42956"
                        y3="0.01072"
                        z3="1.31174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.2846"
                        y3="1.64798"
                        z3="0.66889"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.28563"
                        y3="0.44829"
                        z3="-0.19036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/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-15901.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=000185812.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">000185812</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 13 13 4 6 7 15 9 10 11 6 8 9 16 17 18 8 19 20 21 12 22 23 24 25 26 27 28 29 14 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4644 1.3763 1.2084 1.5791 1.5587 1.5538 1.0937 1.542 1.5343 1.5295 1.5567 1.5591 1.5249 1.0954 1.0979 1.096 1.5486 1.103 1.099 1.1051 1.3265 1.0948 1.0959 1.0959 1.0962 1.0964 1.095 1.0797 1.0794 1.4896 1.1011 1.1013 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 4 4 4 6 6 7 3 3 3 9 9 10 6 6 6 8 8 9 3 3 3 5 5 17 3 3 3 8 8 19 1 1 1 5 5 7 4 4 5 4 4 4 22 22 23 4 4 4 25 25 26 9 9 28 1 1 2 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 6 7 15 7 15 15 9 10 11 10 11 11 8 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 5 7 21 7 21 21 5 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 2 14 14 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">118.369 101.2964 109.7937 113.6329 100.7685 116.1471 113.8303 101.1911 110.1707 113.2761 110.6604 111.7113 109.6037 101.5418 101.4026 116.2241 105.2935 114.2106 116.2511 94.1134 113.7314 114.3031 112.978 113.7718 107.6927 102.9607 110.9086 113.261 110.823 112.3537 106.6209 105.3308 108.5598 109.187 104.1364 114.4631 114.6035 106.3721 127.4647 126.1621 111.3668 111.8376 111.1612 107.663 107.581 107.0038 111.2126 112.0143 111.3261 106.7532 107.5471 107.746 123.3021 123.5519 113.146 122.0551 109.002 128.9427 111.4886 111.4188 110.8965 106.5187 108.1874 108.1436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">13 13 13 8 8 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 3 3 10 10 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 8 8 8 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 8 8 16 16 3 3 3 19 19 19 20 20 20 4 4 5 5 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">8 8 8 13 13 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 7 21 2 14 9 10 11 9 10 11 9 10 11 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 5 12 5 12 5 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 1 7 21 1 7 21 1 7 21 4 12 4 12 4 12 1 5 21 1 5 21 1 5 21 28 29 28 29 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-144.792 104.1581 -21.4223 0.185 -179.9377 36.7368 -80.3825 156.4474 -69.1887 173.692 50.5219 162.0417 44.9225 -78.2476 -55.8527 -173.1851 62.5659 57.0711 -60.2613 175.4896 -179.4573 63.2103 -61.0388 67.5096 -173.9087 -54.0729 -38.7725 79.8093 -160.3549 -163.8292 -45.2474 74.5884 -2.0392 178.3263 114.7215 -64.913 -122.8602 57.5053 -65.8831 54.6327 174.167 -176.9522 -56.4364 63.0979 59.4071 179.923 -60.5427 176.2278 -64.4025 56.3136 -70.2755 49.0942 169.8103 52.7458 172.1154 -67.1685 -54.1635 63.7901 -173.016 54.2465 172.2001 -64.606 -178.7167 -60.7631 62.4308 -82.2814 31.8852 157.7775 172.3498 -73.4837 52.4086 43.6149 157.7814 -76.3263 -33.373 146.2676 72.0982 -108.2611 -160.3922 19.2484 116.0325 4.1831 -121.6205 -2.6091 -114.4584 119.738 -121.7718 126.3788 0.5752 -0.1499 179.9152 -179.7155 0.3495 59.2267 -59.6332 179.8482 -120.907 120.2331 -0.2855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6857 LenP2D= 23396.</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= 176 RedAO= T EigKep= 1.39D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 26 out of a maximum of 192</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="90">0.00242 0.00298 0.00364 0.00391 0.00706 0.00803 0.01514 0.01808 0.02051 0.02301 0.02756 0.03069 0.03102 0.03706 0.03801 0.04216 0.04245 0.04413 0.04479 0.04985 0.05282 0.05373 0.05388 0.05409 0.05551 0.05628 0.05684 0.05900 0.06341 0.06530 0.06806 0.06824 0.07465 0.07512 0.07573 0.08448 0.09395 0.10581 0.11247 0.12719 0.13192 0.14069 0.15623 0.15971 0.15995 0.16005 0.16025 0.16079 0.16113 0.16192 0.16661 0.16779 0.17517 0.18125 0.22343 0.23071 0.23865 0.24786 0.25137 0.25992 0.26211 0.27133 0.28167 0.28522 0.29440 0.29673 0.29999 0.31324 0.33221 0.33486 0.33539 0.33605 0.33720 0.33911 0.33988 0.34110 0.34141 0.34173 0.34204 0.34251 0.34349 0.34519 0.34749 0.35062 0.35841 0.36106 0.43691 0.48681 0.63621 0.76097</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.84947231D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00115184 0.00000205 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.83757 2.64453 2.36667 2.98328 2.94776 2.95027 2.08389 2.93621 2.93977 2.92830 2.94479 2.95306 2.89496 2.07782 2.08669 2.08155 2.94352 2.08689 2.08114 2.08304 2.55834 2.09171 2.08483 2.08867 2.08915 2.08472 2.09173 2.07298 2.07093 2.86236 2.08438 2.08725 2.07768 2.03820 1.78370 1.92740 1.96900 1.74896 2.03294 1.98145 1.74700 1.93044 1.99322 1.94236 1.96633 1.88333 1.75890 1.77651 2.07094 1.84788 1.97716 2.00120 1.64288 1.96917 1.99688 1.96273 1.97805 1.90469 1.80336 1.92310 1.98688 1.89925 1.96749 1.88208 1.93385 1.86751 1.88102 1.80653 1.95417 2.01882 1.86763 2.21701 2.19849 1.92489 1.96213 1.92425 1.88860 1.88567 1.87596 1.92420 1.96271 1.93239 1.87021 1.87874 1.89258 2.12899 2.12100 2.03320 2.15489 1.92468 2.20361 1.92742 1.91742 1.91474 1.87361 1.92138 1.90882 -1.45651 2.86889 0.68707 -0.00429 3.13452 0.66545 -1.38440 2.77038 -1.18292 3.05041 0.92201 2.86214 0.81229 -1.31611 -0.98146 -3.01444 1.07736 1.00285 -1.03013 3.06168 -3.13570 1.11451 -1.07687 1.21922 -3.03727 -0.92054 -0.65228 1.37441 -2.79204 -2.83266 -0.80596 1.31077 -0.07199 3.05831 1.96898 -1.18391 -2.19620 0.93409 -1.19007 0.91930 3.01215 -3.11578 -1.00640 1.08645 1.00165 3.11102 -1.07931 3.07293 -1.12434 0.99586 -1.23237 0.85354 2.97374 0.91888 3.00479 -1.15819 -0.98383 1.05449 -3.05807 0.91710 2.95543 -1.15714 3.13108 -1.11378 1.05684 -1.39468 0.60177 2.78793 3.04399 -1.24274 0.94342 0.83641 2.83286 -1.26416 -0.54334 2.60940 1.28834 -1.84210 -2.80194 0.35080 2.07490 0.03132 -2.11260 0.03133 -2.01224 2.12703 -2.05567 2.18394 0.04003 0.00223 -3.13737 3.13047 -0.00912 0.89476 -1.16864 3.01563 -2.24972 1.97007 -0.12885</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00002 0.00007 -0.00006 -0.00004 0.00000 0.00007 0.00001 0.00001 0.00001 0.00003 0.00000 0.00009 -0.00001 -0.00001 0.00002 0.00007 -0.00004 -0.00003 0.00003 0.00007 -0.00019 0.00004 0.00007 0.00002 0.00002 0.00005 0.00004 0.00008 0.00006 0.00001 0.00000 0.00004 0.00004 -0.00025 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00012 -0.00001 0.00013 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00015 0.00031 0.00012 0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00007 0.00005 0.00011 -0.00017 0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00010 0.00002 -0.00011 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00011 0.00001 0.00003 -0.00001 -0.00044 -0.00002 0.00005 -0.00010 -0.00002 0.00009 0.00001 -0.00001 -0.00006 0.00000 0.00006 -0.00001 0.00001 -0.00006 0.00002 0.00014 0.00002 -0.00004 -0.00008 0.00001 -0.00017 0.00010 -0.00015 0.00006 0.00013 0.00000 -0.00015 0.00020 -0.00010 -0.00012 0.00014 0.00024 -0.00027 0.00043 0.00000 -0.00025 -0.00015 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00002 -0.00006 0.00006 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00022 0.00011 0.00011 -0.00001 -0.00001 -0.00008 -0.00002 0.00010 0.00002 -0.00149 -0.00146 -0.00137 -0.00078 -0.00070 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00004 0.00025 0.00014 0.00008 0.00029 0.00018 0.00012 0.00033 0.00022 -0.00008 -0.00026 -0.00005 -0.00006 -0.00025 -0.00003 -0.00016 -0.00035 -0.00013 -0.00001 0.00007 -0.00005 0.00003 0.00000 0.00008 -0.00039 -0.00043 -0.00036 -0.00038 -0.00042 -0.00036 -0.00042 -0.00046 -0.00039 0.00068 0.00070 0.00072 0.00066 0.00069 0.00070 0.00074 0.00077 0.00078 -0.00003 -0.00026 -0.00016 -0.00001 -0.00025 -0.00015 -0.00001 -0.00024 -0.00014 0.00018 -0.00002 -0.00036 0.00018 -0.00003 -0.00037 0.00029 0.00008 -0.00025 0.00003 -0.00005 -0.00003 -0.00011 -0.00011 -0.00019 0.00019 0.00004 0.00045 0.00041 0.00025 0.00067 0.00037 0.00022 0.00063 0.00004 -0.00013 0.00013 -0.00003 -0.00107 -0.00104 -0.00100 -0.00099 -0.00095 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">-0.00029 0.00032 -0.00025 -0.00009 0.00001 0.00012 0.00000 0.00005 -0.00005 0.00004 0.00001 0.00029 -0.00007 -0.00001 0.00003 0.00017 -0.00008 -0.00007 0.00021 0.00012 -0.00009 0.00009 0.00013 0.00006 0.00006 0.00009 0.00009 0.00013 0.00012 -0.00004 -0.00003 0.00009 0.00008 -0.00034 -0.00023 -0.00007 -0.00002 0.00041 -0.00013 0.00005 -0.00007 -0.00010 0.00001 -0.00004 -0.00001 0.00019 0.00033 -0.00019 -0.00008 0.00005 -0.00019 0.00011 -0.00012 0.00004 -0.00016 -0.00003 0.00012 0.00012 0.00006 0.00002 0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00010 0.00004 -0.00014 0.00016 0.00005 -0.00002 0.00000 0.00002 -0.00005 0.00001 -0.00010 0.00006 0.00003 0.00006 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00006 0.00009 -0.00016 -0.00020 0.00036 0.00015 -0.00013 0.00002 -0.00008 0.00021 -0.00016 0.00160 0.00183 0.00180 -0.00006 0.00013 0.00037 0.00049 0.00032 0.00004 0.00016 -0.00002 0.00005 0.00017 0.00000 -0.00049 -0.00041 -0.00047 -0.00051 -0.00043 -0.00048 -0.00023 -0.00014 -0.00020 0.00034 0.00031 0.00030 0.00043 0.00040 0.00039 0.00029 0.00026 0.00025 -0.00016 0.00034 -0.00033 0.00017 -0.00012 0.00038 0.00153 0.00157 0.00159 0.00169 0.00173 0.00175 0.00160 0.00164 0.00166 0.00027 0.00025 0.00027 0.00018 0.00016 0.00018 0.00026 0.00024 0.00025 0.00028 0.00026 0.00049 0.00038 0.00035 0.00059 0.00031 0.00029 0.00052 0.00034 0.00013 0.00020 0.00042 0.00021 0.00028 0.00036 0.00015 0.00022 -0.00012 -0.00062 0.00018 -0.00031 0.00005 -0.00044 -0.00049 -0.00035 -0.00048 -0.00053 -0.00038 -0.00051 -0.00039 -0.00025 -0.00038 -0.00028 0.00020 0.00031 0.00079 -0.00344 -0.00335 -0.00307 -0.00324 -0.00315 -0.00287</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-0.00044 0.00064 -0.00013 -0.00006 -0.00002 0.00010 0.00003 0.00007 -0.00005 -0.00004 0.00006 0.00039 -0.00024 0.00002 0.00005 0.00016 -0.00007 -0.00003 0.00012 0.00014 -0.00020 0.00011 0.00016 0.00007 0.00007 0.00012 0.00011 0.00015 0.00015 -0.00015 -0.00001 0.00011 0.00007 -0.00077 -0.00025 -0.00002 -0.00011 0.00039 -0.00004 0.00005 -0.00008 -0.00016 0.00001 0.00002 -0.00002 0.00020 0.00026 -0.00017 0.00006 0.00007 -0.00023 0.00003 -0.00011 -0.00014 -0.00007 -0.00018 0.00018 0.00025 0.00007 -0.00013 0.00027 -0.00017 -0.00016 0.00009 0.00020 -0.00037 0.00047 -0.00014 -0.00009 -0.00010 0.00001 -0.00002 0.00001 -0.00007 0.00000 -0.00005 0.00004 -0.00001 0.00008 -0.00011 0.00004 0.00005 0.00004 0.00000 -0.00002 -0.00002 -0.00008 0.00010 -0.00038 -0.00009 0.00047 0.00014 -0.00014 -0.00006 -0.00010 0.00030 -0.00015 0.00011 0.00037 0.00043 -0.00085 -0.00057 0.00037 0.00044 0.00030 0.00004 0.00012 -0.00003 0.00008 0.00016 0.00001 -0.00045 -0.00016 -0.00033 -0.00043 -0.00013 -0.00030 -0.00010 0.00019 0.00002 0.00026 0.00004 0.00025 0.00036 0.00015 0.00036 0.00013 -0.00009 0.00012 -0.00016 0.00042 -0.00038 0.00020 -0.00012 0.00046 0.00114 0.00114 0.00122 0.00131 0.00131 0.00139 0.00118 0.00119 0.00126 0.00095 0.00095 0.00099 0.00085 0.00084 0.00088 0.00101 0.00100 0.00104 0.00026 0.00000 0.00033 0.00036 0.00011 0.00044 0.00031 0.00005 0.00038 0.00052 0.00011 -0.00016 0.00059 0.00018 -0.00009 0.00065 0.00024 -0.00003 -0.00009 -0.00067 0.00015 -0.00042 -0.00006 -0.00063 -0.00030 -0.00031 -0.00003 -0.00012 -0.00012 0.00015 -0.00002 -0.00003 0.00025 -0.00024 0.00008 0.00045 0.00076 -0.00451 -0.00438 -0.00408 -0.00422 -0.00410 -0.00379</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.83713 2.64516 2.36654 2.98322 2.94775 2.95037 2.08392 2.93628 2.93973 2.92827 2.94485 2.95345 2.89472 2.07784 2.08674 2.08171 2.94345 2.08686 2.08126 2.08318 2.55814 2.09182 2.08499 2.08874 2.08922 2.08483 2.09184 2.07314 2.07108 2.86221 2.08436 2.08736 2.07775 2.03743 1.78345 1.92738 1.96889 1.74935 2.03289 1.98150 1.74692 1.93028 1.99322 1.94239 1.96631 1.88354 1.75916 1.77634 2.07100 1.84795 1.97693 2.00123 1.64277 1.96903 1.99682 1.96256 1.97823 1.90494 1.80342 1.92298 1.98715 1.89908 1.96733 1.88217 1.93406 1.86714 1.88149 1.80639 1.95407 2.01872 1.86764 2.21699 2.19850 1.92482 1.96213 1.92420 1.88863 1.88566 1.87604 1.92409 1.96275 1.93245 1.87025 1.87874 1.89255 2.12897 2.12091 2.03330 2.15451 1.92459 2.20408 1.92757 1.91728 1.91468 1.87350 1.92168 1.90868 -1.45640 2.86926 0.68750 -0.00514 3.13395 0.66581 -1.38396 2.77068 -1.18288 3.05053 0.92199 2.86222 0.81245 -1.31609 -0.98191 -3.01460 1.07704 1.00242 -1.03026 3.06137 -3.13580 1.11470 -1.07685 1.21948 -3.03723 -0.92028 -0.65192 1.37456 -2.79168 -2.83253 -0.80605 1.31090 -0.07215 3.05873 1.96860 -1.18371 -2.19632 0.93456 -1.18893 0.92045 3.01338 -3.11446 -1.00508 1.08784 1.00283 3.11221 -1.07805 3.07388 -1.12339 0.99685 -1.23153 0.85439 2.97462 0.91988 3.00580 -1.15715 -0.98358 1.05449 -3.05774 0.91747 2.95554 -1.15670 3.13139 -1.11373 1.05722 -1.39416 0.60188 2.78778 3.04458 -1.24256 0.94333 0.83706 2.83310 -1.26420 -0.54344 2.60873 1.28850 -1.84252 -2.80200 0.35017 2.07459 0.03101 -2.11263 0.03122 -2.01237 2.12718 -2.05569 2.18392 0.04028 0.00199 -3.13729 3.13092 -0.00836 0.89025 -1.17303 3.01155 -2.25394 1.96597 -0.13264</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">0.000251 0.000033 0.008221 0.001152</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">-6.237109e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 13 13 4 6 7 15 9 10 11 6 8 9 16 17 18 8 19 20 21 12 22 23 24 25 26 27 28 29 14 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.5016 1.3994 1.2524 1.5787 1.5599 1.5612 1.1027 1.5538 1.5557 1.5496 1.5583 1.5627 1.5319 1.0995 1.1042 1.1015 1.5576 1.1043 1.1013 1.1023 1.3538 1.1069 1.1032 1.1053 1.1055 1.1032 1.1069 1.097 1.0959 1.5147 1.103 1.1045 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 4 4 4 6 6 7 3 3 3 9 9 10 6 6 6 8 8 9 3 3 3 5 5 17 3 3 3 8 8 19 1 1 1 5 5 7 4 4 5 4 4 4 22 22 23 4 4 4 25 25 26 9 9 28 1 1 2 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 6 7 15 7 15 15 9 10 11 10 11 11 8 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 5 7 21 7 21 21 5 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 2 14 14 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">116.7805 102.1983 110.432 112.8155 100.2081 116.4786 113.5286 100.0955 110.6063 114.2029 111.2893 112.6622 107.9071 100.7775 101.7865 118.656 105.8755 113.2828 114.6601 94.13 112.8249 114.4129 112.4564 113.3339 109.1308 103.3246 110.1857 113.8399 108.8188 112.7288 107.8353 110.8016 107.0007 107.7745 103.5064 111.9656 115.67 107.0073 127.0251 125.9641 110.2879 112.4216 110.2512 108.2085 108.0407 107.4844 110.2483 112.455 110.718 107.155 107.6437 108.4366 121.9819 121.5242 116.4938 123.4662 110.276 126.2576 110.4333 109.8603 109.7065 107.3497 110.0869 109.3674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 13 13 8 8 6 6 6 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 3 3 10 10 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 8 8 8 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 8 8 16 16 3 3 3 19 19 19 20 20 20 4 4 5 5 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">8 8 8 13 13 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">5 7 21 2 14 9 10 11 9 10 11 9 10 11 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 5 12 5 12 5 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 1 7 21 1 7 21 1 7 21 4 12 4 12 4 12 1 5 21 1 5 21 1 5 21 28 29 28 29 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-83.4517 164.3751 39.3664 -0.246 179.5946 38.1272 -79.3205 158.7312 -67.7766 174.7757 52.8274 163.9885 46.5408 -75.4075 -56.2337 -172.7147 61.7284 57.459 -59.022 175.4211 -179.6622 63.8568 -61.7002 69.856 -174.023 -52.7429 -37.373 78.748 -159.9719 -162.2992 -46.1782 75.1019 -4.1245 175.2282 112.8144 -67.833 -125.833 53.5197 -68.1862 52.6723 172.5837 -178.5208 -57.6623 62.2491 57.3901 178.2485 -61.84 176.0659 -64.4199 57.0586 -70.6097 48.9044 170.383 52.6478 172.1619 -66.3595 -56.3695 60.4179 -175.2147 52.5461 169.3336 -66.2991 179.3978 -63.8148 60.5526 -79.9093 34.4789 159.7367 174.4078 -71.204 54.0538 47.9227 162.3109 -72.4313 -31.1312 149.5073 73.8167 -105.5448 -160.5391 20.0994 118.8828 1.7946 -121.0428 1.7952 -115.293 121.8696 -117.7811 125.1307 2.2933 0.1276 -179.7579 179.3628 -0.5226 51.2657 -66.9584 172.7826 -128.8992 112.8767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.031154"
                                 y3="0.355803"
                                 z3="0.317631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.138207"
                                 y3="-0.270338"
                                 z3="-1.553807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.039716"
                                 y3="-0.925048"
                                 z3="1.078412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.146411"
                                 y3="-0.50381"
                                 z3="0.033702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.26746"
                                 y3="1.059928"
                                 z3="0.263388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.621652"
                                 y3="0.460997"
                                 z3="1.65591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.260606"
                                 y3="-1.332687"
                                 z3="0.331902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.742281"
                                 y3="0.004772"
                                 z3="-0.282332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.560292"
                                 y3="0.815738"
                                 z3="-0.507492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.480063"
                                 y3="-0.250714"
                                 z3="0.748838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.348565"
                                 y3="-1.532115"
                                 z3="-1.080359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.069811"
                                 y3="1.598662"
                                 z3="-1.449379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.172491"
                                 y3="0.168308"
                                 z3="-0.428372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.352993"
                                 y3="0.588133"
                                 z3="0.377347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.382758"
                                 y3="-1.666552"
                                 z3="1.805561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.111472"
                                 y3="2.087676"
                                 z3="0.260715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.240196"
                                 y3="0.415171"
                                 z3="2.334546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.426126"
                                 y3="0.994728"
                                 z3="2.174728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.009499"
                                 y3="-1.733142"
                                 z3="1.035735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.098814"
                                 y3="-2.108193"
                                 z3="-0.429816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.844386"
                                 y3="-0.004615"
                                 z3="-1.382619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.880191"
                                 y3="-1.171937"
                                 z3="1.184417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.376474"
                                 y3="0.481764"
                                 z3="1.557406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.232583"
                                 y3="0.141657"
                                 z3="0.055411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.16778"
                                 y3="-1.238703"
                                 z3="-1.747106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.455062"
                                 y3="-1.640805"
                                 z3="-1.706397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.592221"
                                 y3="-2.518636"
                                 z3="-0.67231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.994061"
                                 y3="1.382569"
                                 z3="-1.963911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.604061"
                                 y3="2.514402"
                                 z3="-1.780325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.429561"
                                 y3="0.010716"
                                 z3="1.311741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.284603"
                                 y3="1.647982"
                                 z3="0.668892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.285626"
                                 y3="0.448287"
                                 z3="-0.190356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.262719 0.000000 3.413152 4.981191 0.000000 4.274529 5.522851 1.579125 0.000000 2.404654 4.082937 2.280520 2.455298 0.000000 2.973119 4.997367 1.558654 2.426376 1.556691 0.000000 2.446639 3.600704 1.553797 2.563141 2.451154 2.397640 0.000000 1.464367 2.726315 2.427283 2.950097 1.559084 2.413553 1.548577 0.000000 3.713604 4.934595 2.411727 1.541958 1.524893 2.384784 2.938704 2.451572 0.000000 5.561233 7.007429 2.553163 1.534309 3.503464 3.082179 3.916262 4.353938 2.530060 0.000000 4.969965 5.649859 2.596518 1.529513 3.585435 3.800249 2.973554 3.542908 2.542039 2.503645 0.000000 4.635185 5.534213 3.717517 2.574060 2.544066 3.610300 4.146880 3.436618 1.326548 3.200181 3.164750 0.000000 1.376345 1.208383 4.605270 5.381075 3.620329 4.338827 3.363046 2.440080 4.777516 6.768890 5.813655 5.529023 0.000000 2.334198 2.437629 5.644689 6.599446 4.645876 5.137896 4.520978 3.716548 5.983451 7.886599 7.178526 6.753555 1.489638 0.000000 4.237765 5.802921 1.093733 2.252692 3.325038 2.264540 2.232439 3.415906 3.397572 2.742253 3.046209 4.661362 5.395133 6.326313 0.000000 2.586079 4.244272 3.327216 3.444615 1.095382 2.264978 3.424353 2.243058 2.236686 4.313404 4.577461 2.814525 3.678132 4.500304 4.325910 0.000000 2.697962 4.897722 2.238802 3.440102 2.227806 1.097920 2.658196 2.696028 3.388125 4.098561 4.706929 4.588559 4.036460 4.558031 2.692095 2.667324 0.000000 3.976156 6.027894 2.244273 2.710797 2.236063 1.096002 3.414372 3.423324 2.691532 2.793375 4.222727 3.730043 5.348493 6.065815 2.687113 2.687413 1.771456 0.000000 2.433751 3.657447 2.203207 3.532010 3.166762 2.803483 1.102989 2.197510 3.934738 4.736673 3.974275 5.172897 3.230736 4.123196 2.513953 4.000720 2.625640 3.830254 0.000000 3.219300 3.725450 2.229537 2.798201 3.263691 3.386748 1.099000 2.213690 3.362743 4.200930 2.597063 4.413980 3.824912 5.100953 2.717906 4.252330 3.745538 4.328650 1.765744 0.000000 2.104559 2.315498 3.233220 3.346644 2.253618 3.405689 2.245920 1.105054 2.687248 4.827477 3.552401 3.326785 2.522016 3.969780 4.229267 2.759600 3.789272 4.336892 2.977164 2.426675 0.000000 6.166791 7.587402 2.853154 2.185528 4.345267 3.675167 4.230700 4.990315 3.492183 1.094753 2.757683 4.229725 7.357830 8.457809 2.620617 5.235616 4.562817 3.420174 4.924036 4.394861 5.502176 0.000000 5.549356 7.258538 2.769295 2.192278 3.416830 2.756661 4.245285 4.536111 2.770173 1.095918 3.474206 3.463464 6.850585 7.819752 2.941385 4.052916 3.699822 2.109046 4.941124 4.768077 5.166814 1.768496 0.000000 6.272880 7.555651 3.518351 2.183853 4.075374 3.962625 4.736970 4.988194 2.812896 1.095939 2.764238 3.010787 7.420908 8.603203 3.801861 4.764447 5.027427 3.618762 5.652905 4.904923 5.278725 1.767587 1.761983 0.000000 5.816743 6.382834 3.551139 2.180491 4.211609 4.577365 4.010603 4.356647 2.888146 2.702477 1.096246 3.056929 6.627049 8.025750 3.998850 5.084254 5.568616 4.837598 5.043643 3.627934 4.213467 3.017584 3.731402 2.507642 0.000000 4.498537 4.795788 2.905165 2.190586 3.547451 4.051821 2.681999 3.092604 2.735516 3.472918 1.096396 3.307283 5.130349 6.560766 3.512797 4.497236 4.840471 4.691482 3.688072 2.064616 2.840671 3.802354 4.341605 3.741091 1.759757 0.000000 5.533352 6.218495 2.831046 2.180991 4.368772 4.264031 3.248621 4.199830 3.494294 2.819822 1.095032 4.222427 6.364831 7.680481 2.885947 5.422048 5.066655 4.670025 4.062857 2.732935 4.316840 2.630570 3.819566 3.208976 1.767677 1.770043 0.000000 5.613597 6.364354 4.289556 2.875308 3.535436 4.425011 4.820397 4.322763 2.120884 3.203563 3.113312 1.079665 6.469828 7.751891 5.109046 3.884646 5.465621 4.442654 5.893558 4.909658 4.122603 4.150024 3.654773 2.674222 2.635953 3.402297 4.129057 0.000000 4.719720 5.504107 4.507846 3.562926 2.842316 4.121809 4.768499 3.748006 2.123082 4.190694 4.173552 1.079365 5.490663 6.622126 5.512525 2.700184 4.973954 4.240697 5.727348 5.108037 3.535323 5.249720 4.291097 3.988605 4.065971 4.158535 5.247440 1.801902 0.000000 2.619102 3.155622 5.553655 6.718745 4.925637 5.082908 4.488318 4.017106 6.311577 7.933937 7.351562 7.237900 2.152453 1.101075 6.069608 4.905539 4.331338 6.000175 3.848902 5.126223 4.484784 8.394454 7.824092 8.753756 8.284756 6.816558 7.722662 8.229340 7.227303 0.000000 2.621287 3.151915 5.927610 6.811139 4.607767 5.143391 5.019014 4.019081 6.019909 7.993840 7.561205 6.698364 2.151794 1.101343 6.663117 4.216036 4.544387 5.941945 4.721534 5.730344 4.332997 8.653414 7.800104 8.671092 8.349132 7.028647 8.151701 7.744743 6.436281 1.764910 0.000000 3.295177 2.643261 6.595891 7.496123 5.605065 6.189087 5.356813 4.565868 6.863103 8.843528 7.936937 7.550560 2.144850 1.100749 7.274859 5.446369 5.642038 7.137215 4.954512 5.787569 4.620738 9.408896 8.836728 9.526318 8.759536 7.218003 8.431808 8.518896 7.366452 1.783427 1.783150 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4919915 0.4024757 0.3953785</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.90445 -9.90274 -9.90153 -9.90127 -9.89216 -9.88933 -9.87842 -9.87749 -9.87658 -1.02214 -0.94045 -0.80821 -0.72281 -0.69043 -0.68740 -0.64645 -0.62413 -0.61459 -0.56526 -0.54256 -0.50376 -0.48595 -0.46182 -0.44474 -0.43814 -0.42761 -0.41843 -0.40051 -0.39324 -0.38798 -0.36515 -0.35816 -0.34987 -0.34909 -0.34593 -0.33610 -0.33423 -0.32191 -0.31403 -0.30635 -0.29866 -0.28209 -0.27903 -0.26749 -0.26317 -0.24450 -0.22629 -0.21382</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.03025 -0.01585 0.07081 0.08320 0.09267 0.10228 0.10385 0.10737 0.11926 0.12447 0.12825 0.13394 0.13929 0.14343 0.14662 0.15507 0.15811 0.16409 0.16731 0.17623 0.17988 0.18467 0.18556 0.19394 0.19706 0.20518 0.20723 0.21809 0.22443 0.23733 0.24410 0.25142 0.25644 0.26283 0.27540 0.27693 0.28697 0.29034 0.29805 0.30870 0.32530 0.32761 0.34746 0.36558 0.36762 0.37559 0.39292 0.40339 0.40754 0.41951 0.42354 0.42988 0.43774 0.44035 0.46135 0.47552 0.49551 0.50971 0.52542 0.53905 0.54075 0.55196 0.55974 0.58142 0.58888 0.60029 0.63178 0.65567 0.67049 0.69075 0.71898 0.73354 0.75200 0.77749 0.80215 0.86324 0.87599 0.89595 0.90909 0.93857 0.94106 0.95345 0.97870 1.00403 1.05016 1.05357 1.05706 1.08007 1.08515 1.10249 1.11315 1.13175 1.14319 1.15339 1.16727 1.19803 1.20373 1.21833 1.23004 1.24737 1.29379 1.30674 1.33337 1.34700 1.38150 1.44743 1.48957 1.64486 1.78576 22.38570 22.42624 22.55096 22.57638 22.61861 22.62580 22.65520 22.66460 22.67925 22.69042 22.72760 22.74659 41.52615 41.54507</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="176">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13234 0.85932 0.94649 0.89141 0.98858 1.24899 1.20836 0.13530 0.46437 0.38551 1.13245 0.85924 0.97350 0.83321 1.31335 1.02713 1.07315 0.43366 0.35022 0.22454 1.17438 0.81404 0.72302 0.60039 0.85669 0.87488 0.86940 0.03855 0.13786 0.12400 1.17434 0.81392 0.72292 0.52631 0.86535 0.85972 0.86088 -0.04567 0.00775 -0.00717 1.17433 0.81397 0.72375 0.67029 0.86928 0.90951 0.84844 0.07427 0.28107 0.05151 1.17430 0.81412 0.72271 0.64640 0.92517 0.85505 0.87905 0.30161 0.11198 0.12159 1.17427 0.81413 0.72313 0.65189 0.88861 0.88036 0.90494 0.15461 0.13414 0.18812 1.17448 0.81398 0.74679 0.57941 0.71496 0.88289 0.94056 -0.02325 0.04695 0.18175 1.17446 0.81385 0.75595 0.33765 0.85206 0.86670 0.84610 -0.13815 -0.14065 -0.00069 1.17423 0.81420 0.72598 0.70506 0.87847 0.92741 0.91580 0.16580 0.23694 0.22125 1.17422 0.81421 0.72561 0.71203 0.92810 0.90003 0.89835 0.24335 0.19451 0.18551 1.17429 0.81417 0.74019 0.65738 0.90131 0.90476 0.86826 0.30595 0.27634 0.22669 1.17457 0.81404 0.81267 0.18652 0.86484 0.75588 0.85665 0.04634 0.13740 0.07577 1.17414 0.81431 0.72642 0.70883 0.89762 0.93397 0.92765 0.17519 0.21338 0.20551 0.52200 0.23549 0.51779 0.20498 0.51562 0.24026 0.51868 0.23943 0.51156 0.25240 0.51730 0.25019 0.51165 0.19915 0.51572 0.26993 0.51653 0.25568 0.51480 0.26490 0.51467 0.26937 0.51630 0.25476 0.51519 0.26837 0.52080 0.25336 0.52099 0.23913 0.50459 0.24716 0.50417 0.24538 0.50570 0.25283</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6830 0.1253 2.1756</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2838</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.3798 -83.0199 -89.1104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3289 7.8837 -2.2632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1235 1.4834 -4.6070 4.3289 7.8837 -2.2632</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.3148 2.0385 16.8533 9.7272 9.3716 26.3786 -11.8509 2.5706 1.5851 -3.0193</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2826.3964 -561.0131 -610.3296 -33.5379 136.8270 -75.9746 5.2189 53.4830 9.8159 -596.4642 -637.9737 -187.6314 -16.2999 7.7364 -32.8070</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.172477"
                                 y3="-0.112872"
                                 z3="0.365956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.785782"
                                 y3="1.206643"
                                 z3="-1.462307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.111113"
                                 y3="-0.884607"
                                 z3="1.17392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.176857"
                                 y3="-0.518922"
                                 z3="0.068158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.131165"
                                 y3="0.88345"
                                 z3="0.11307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.551144"
                                 y3="0.516885"
                                 z3="1.568265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.158267"
                                 y3="-1.515713"
                                 z3="0.519877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.809537"
                                 y3="-0.316142"
                                 z3="-0.230538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.42971"
                                 y3="0.632493"
                                 z3="-0.660013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.493756"
                                 y3="-0.012289"
                                 z3="0.723278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.536439"
                                 y3="-1.690795"
                                 z3="-0.879811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8310"
                                 y3="1.288262"
                                 z3="-1.774349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.067545"
                                 y3="0.679292"
                                 z3="-0.361859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.385865"
                                 y3="0.794123"
                                 z3="0.375124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.533982"
                                 y3="-1.492758"
                                 z3="1.990855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.330278"
                                 y3="1.864287"
                                 z3="-0.071326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.312378"
                                 y3="0.455739"
                                 z3="2.253763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.300658"
                                 y3="1.20379"
                                 z3="1.992196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.854712"
                                 y3="-1.867501"
                                 z3="1.301389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.059706"
                                 y3="-2.365974"
                                 z3="-0.145249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.933952"
                                 y3="-0.444119"
                                 z3="-1.318288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.998549"
                                 y3="-0.838855"
                                 z3="1.259157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.318646"
                                 y3="0.807455"
                                 z3="1.440569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.185375"
                                 y3="0.366299"
                                 z3="-0.051297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.335552"
                                 y3="-1.385158"
                                 z3="-1.579952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.677381"
                                 y3="-2.018374"
                                 z3="-1.489506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.908919"
                                 y3="-2.559855"
                                 z3="-0.304299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.772659"
                                 y3="1.047372"
                                 z3="-2.282882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.227465"
                                 y3="2.088955"
                                 z3="-2.216631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.758616"
                                 y3="-0.205404"
                                 z3="0.655518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.245088"
                                 y3="1.367041"
                                 z3="1.308892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.122178"
                                 y3="1.307247"
                                 z3="-0.25998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.336623 0.000000 3.468479 5.148671 0.000000 4.378386 5.472447 1.578684 0.000000 2.522573 3.330892 2.282921 2.480629 0.000000 3.043067 4.560176 1.559888 2.442572 1.558315 0.000000 2.459409 4.271312 1.561215 2.578846 2.450560 2.394543 0.000000 1.501576 2.782386 2.446335 3.008137 1.562692 2.404388 1.557641 0.000000 3.818892 4.329399 2.401334 1.553775 1.531945 2.398013 2.920377 2.469531 0.000000 5.678379 6.759820 2.577015 1.555661 3.532948 3.106926 3.954609 4.418192 2.567006 0.000000 5.120123 6.087732 2.626653 1.549591 3.660313 3.848158 3.041582 3.675157 2.582794 2.510724 0.000000 4.750990 4.628034 3.732544 2.603913 2.572092 3.661437 4.133150 3.453968 1.353813 3.270219 3.189454 0.000000 1.399423 1.252388 4.718641 5.396701 3.240213 4.104469 3.749587 2.471180 4.507370 6.686290 6.106572 5.134365 0.000000 2.392031 2.471152 5.802842 6.699823 4.525507 5.086699 4.819635 3.793368 5.909192 7.928426 7.461097 6.596500 1.514694 0.000000 4.275772 6.153979 1.102746 2.249090 3.337714 2.276668 2.242323 3.436728 3.399215 2.763920 3.047107 4.690314 5.605989 6.548665 0.000000 2.737530 2.897727 3.344348 3.461917 1.099533 2.297968 3.435624 2.238148 2.227426 4.333148 4.637922 2.811265 2.996873 4.218098 4.358648 0.000000 2.710555 4.526672 2.233588 3.452987 2.227607 1.104227 2.629969 2.648532 3.399441 4.128933 4.747910 4.638194 3.805575 4.498565 2.697185 2.718523 0.000000 4.054741 5.350943 2.250979 2.727157 2.236392 1.101511 3.419340 3.421062 2.716109 2.810459 4.260775 3.804636 4.989776 5.926153 2.706624 2.711888 1.797187 0.000000 2.385427 4.562610 2.201544 3.539765 3.154646 2.780819 1.104333 2.180725 3.913522 4.762898 4.035934 5.160625 3.761540 4.517882 2.514290 4.010689 2.568772 3.815189 0.000000 3.212544 4.753424 2.245019 2.817706 3.260459 3.389471 1.101294 2.228154 3.336570 4.252866 2.670141 4.375487 4.370385 5.479061 2.738418 4.248842 3.722334 4.341872 1.782526 0.000000 2.116683 2.484961 3.253832 3.406606 2.223893 3.385444 2.264697 1.102296 2.679426 4.894801 3.713499 3.294555 2.594037 4.039380 4.259199 2.692225 3.735727 4.320694 2.982450 2.461078 0.000000 6.277453 7.590624 2.889056 2.199863 4.385944 3.717280 4.275955 5.060643 3.528032 1.106885 2.727408 4.292441 7.406898 8.587580 2.652745 5.274079 4.609696 3.462421 4.961253 4.451845 5.579302 0.000000 5.670470 6.771269 2.794168 2.224066 3.453703 2.785642 4.281788 4.593143 2.830395 1.103245 3.498180 3.574908 6.636912 7.777843 2.962907 4.088688 3.737555 2.129237 4.959000 4.817277 5.221334 1.790395 0.000000 6.389522 7.161994 3.537938 2.198188 4.090364 3.981618 4.768169 5.044502 2.834622 1.105274 2.763523 3.059740 7.266310 8.592498 3.828362 4.757677 5.054807 3.633022 5.676451 4.949271 5.335687 1.790136 1.780871 0.000000 5.978600 6.648459 3.575262 2.192991 4.275629 4.613238 4.078370 4.488372 2.923943 2.686014 1.105529 3.073865 6.837058 8.257837 4.000987 5.125735 5.603005 4.858364 5.108140 3.708307 4.379805 2.966236 3.732478 2.475195 0.000000 4.679218 5.506478 2.949564 2.219043 3.657816 4.128669 2.767652 3.266092 2.788637 3.495713 1.103184 3.322435 5.573447 6.939016 3.522747 4.595322 4.908405 4.758835 3.771387 2.131837 3.053958 3.786058 4.389123 3.747685 1.777265 0.000000 5.679573 6.925107 2.867698 2.200010 4.443699 4.304872 3.343221 4.343570 3.536336 2.808566 1.106897 4.258046 6.798051 8.057584 2.880430 5.488142 5.100416 4.693125 4.150001 2.860227 4.502463 2.567787 3.814605 3.202456 1.785838 1.792931 0.000000 5.728602 5.620941 4.294503 2.887152 3.570007 4.477485 4.797415 4.347806 2.146937 3.268005 3.085768 1.096976 6.159042 7.640262 5.123612 3.896992 5.518028 4.524107 5.873781 4.855978 4.110226 4.196033 3.770908 2.727562 2.593870 3.350802 4.116484 0.000000 4.803895 4.177755 4.511258 3.594806 2.842996 4.153824 4.733114 3.725377 2.141319 4.265485 4.217464 1.095891 4.886148 6.316903 5.534036 2.660709 5.002293 4.301523 5.689067 5.049820 3.448944 5.322789 4.403453 4.050364 4.113254 4.195388 5.300541 1.864647 0.000000 2.603944 3.220425 5.931592 6.967358 5.038830 5.435841 4.785240 4.048776 6.381855 8.254910 7.601411 7.180413 2.162745 1.103005 6.560275 4.941873 4.770801 6.362966 4.291874 5.340929 4.310563 8.800771 8.178286 8.990073 8.479665 7.022112 8.078105 8.180694 7.024706 0.000000 2.715694 3.136056 5.811801 6.807177 4.562394 4.877898 5.063094 4.123829 6.051404 7.882589 7.754347 6.814061 2.156622 1.104525 6.483917 4.180669 4.146018 5.590068 4.685827 5.880577 4.598478 8.533815 7.585549 8.597925 8.566571 7.373447 8.318817 7.889982 6.549757 1.778537 0.000000 3.333058 2.629536 6.761229 7.531167 5.283596 6.012799 5.763480 4.608160 6.598679 8.771676 8.247840 7.116204 2.150866 1.099459 7.563780 4.827856 5.493465 6.807042 5.543300 6.352767 4.661388 9.492165 8.624916 9.357322 8.973549 7.668475 8.913751 8.154025 6.690107 1.805112 1.798395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4691838 0.4156706 0.3832425</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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6854 LenP2D= 23350.</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= 176 RedAO= T EigKep= 1.35D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32.</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">-617.326783424399</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.366443375901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039659951502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.575769765343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209326389442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.735227183119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.840542582223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.589334048103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.854106864984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682921026234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093586978131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.685749136106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002828109873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.685907057995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157921889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.685931760976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024702981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.685937519864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005758887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686229883080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292363216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230260584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230177398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230292764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230302955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230303115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230303179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686230303193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-617.686230303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.152436528045e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.347562502251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.160481328016e+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=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</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=  15576 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">-2.68722242e-01 4.93045928e-02 8.55958718e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000481375 0.008204029 0.017583221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007256747 -0.024621482 -0.064323814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414662 0.006634096 -0.001085993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003039714 -0.002409298 0.002101311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004508018 -0.003181315 0.000319647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002207556 -0.003334985 -0.000916600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006115975 -0.007653594 -0.001726032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002883957 0.005489810 0.002058321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012944143 -0.009633326 0.020199500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003907781 0.002463362 0.002657799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000303791 -0.002695213 -0.005037646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009946824 0.012347473 -0.016785755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789207 0.017209633 0.044468420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020310717 0.003787192 0.004507655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972896 -0.004163372 0.002885756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840570 0.002188860 -0.003565029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004568601 -0.001491775 0.000792475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003699896 0.002338902 0.000164516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154560 0.002738129 0.001301695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000274056 -0.001464582 -0.000980855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151610 0.000552447 0.001930842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002055129 -0.007423338 0.002503602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030688 0.003341072 0.003878145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003558022 0.002243592 -0.004697151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004829211 0.002344372 -0.003003823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003158345 -0.000320818 -0.003225090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002243156 -0.006741727 0.003435145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011196789 -0.005758259 -0.004481193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008341736 0.009761200 -0.000547467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002171958 -0.001670363 0.001169877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002393093 0.001524384 -0.000114900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785295 -0.000605108 -0.001466578</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064323814</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010280589</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696036667339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048844266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012176926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048417135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000427130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048940682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048956557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048958570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048958892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048958906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696048958915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-617.696048959</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.145733266590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.333472391285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.153885667338e+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=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.798709 -18.756122 -10.026282 -9.956171 -9.915467 -9.906610 -9.906226 -9.905255 -9.904038 -9.895849 -9.892622 -9.883062 -9.882994 -9.882288 -1.000205 -0.924602 -0.805082 -0.717478 -0.685445 -0.682786 -0.645448 -0.619529 -0.611200 -0.563698 -0.539040 -0.503268 -0.482622 -0.457189 -0.443211 -0.432547 -0.426928 -0.410053 -0.399238 -0.387020 -0.385548 -0.365806 -0.357068 -0.354185 -0.343585 -0.340618 -0.335446 -0.325875 -0.321985 -0.315024 -0.310891 -0.295219 -0.287161 -0.277882 -0.270605 -0.261766 -0.251007 -0.221847 -0.210979 -0.042717 -0.021793 0.060815 0.077948 0.090088 0.099042 0.103603 0.107384 0.118002 0.122096 0.125506 0.129938 0.137061 0.137872 0.146152 0.150554 0.151337 0.160088 0.163427 0.167918 0.178213 0.180257 0.180954 0.188023 0.191705 0.202054 0.206324 0.208608 0.220206 0.236506 0.240392 0.247493 0.251121 0.260516 0.264889 0.271728 0.284251 0.291324 0.296644 0.308929 0.318466 0.322415 0.345518 0.358181 0.366340 0.374477 0.384023 0.391260 0.405071 0.412685 0.415816 0.420542 0.432227 0.443106 0.459613 0.476526 0.488871 0.498626 0.506091 0.518201 0.526819 0.538667 0.552588 0.573607 0.582049 0.596211 0.634711 0.641125 0.670386 0.686558 0.709823 0.726458 0.750273 0.778080 0.807169 0.841771 0.878956 0.892681 0.911324 0.919968 0.933878 0.954203 0.974797 0.990460 1.049870 1.051617 1.054698 1.065285 1.074860 1.097226 1.115778 1.122913 1.132952 1.150539 1.164808 1.184820 1.198422 1.201587 1.218557 1.235365 1.285523 1.306330 1.324158 1.328250 1.392760 1.432713 1.477783 1.653883 1.773938 22.374278 22.417439 22.549310 22.572306 22.610294 22.619780 22.652624 22.657678 22.679890 22.684304 22.722827 22.729264 41.529126 41.534020</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5180.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T08:35:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.260667 -0.220449 -0.213219 0.221642 -0.416420 -0.551989 -0.514211 -0.058515 0.632719 -0.765139 -0.775916 -0.869351 0.275316 -0.777028 0.242513 0.277236 0.244114 0.241888 0.236048 0.232518 0.289199 0.214349 0.227795 0.220299 0.215970 0.228941 0.216449 0.225845 0.239884 0.248255 0.250450 0.241478</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13243 0.85924 0.95178 0.90520 1.01743 1.19340 1.19922 0.21715 0.40416 0.39742 1.13254 0.85916 0.97612 0.85868 1.27542 1.05897 1.04075 0.42272 0.36740 0.25586 1.17439 0.81406 0.72312 0.60277 0.85739 0.86127 0.87582 0.04648 0.09317 0.15569 1.17439 0.81393 0.72195 0.54274 0.85874 0.85487 0.85259 -0.05347 0.00386 0.01200 1.17434 0.81395 0.72387 0.67204 0.86774 0.90200 0.85253 0.08412 0.24853 0.06529 1.17431 0.81413 0.72225 0.65312 0.91467 0.86537 0.87264 0.28082 0.13427 0.11698 1.17427 0.81414 0.72140 0.66706 0.88273 0.88594 0.89960 0.13919 0.15526 0.19437 1.17454 0.81397 0.74785 0.58184 0.69733 0.88775 0.92992 -0.00065 0.03199 0.17437 1.17450 0.81388 0.75593 0.36764 0.84389 0.82779 0.87078 -0.16166 -0.04778 -0.04619 1.17427 0.81423 0.72465 0.71499 0.87076 0.91729 0.91168 0.16985 0.22628 0.22231 1.17426 0.81424 0.72435 0.72018 0.91957 0.88578 0.90013 0.23939 0.17967 0.19920 1.17435 0.81420 0.74015 0.67770 0.89563 0.86320 0.88057 0.30685 0.28026 0.19964 1.17469 0.81404 0.81274 0.22495 0.86103 0.73982 0.82317 0.05853 0.13063 0.07979 1.17417 0.81432 0.72673 0.71638 0.87458 0.94215 0.92783 0.16205 0.21547 0.20660 0.51844 0.24264 0.51569 0.19496 0.51312 0.24996 0.51618 0.24157 0.51000 0.24574 0.51632 0.25821 0.51464 0.20509 0.51100 0.27987 0.51355 0.25985 0.51104 0.27156 0.51104 0.27701 0.51332 0.26248 0.51048 0.27839 0.51311 0.26999 0.51269 0.24868 0.50391 0.24932 0.50317 0.25142 0.50553 0.24931</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.277430 -0.247624 -0.204159 0.218407 -0.404421 -0.548563 -0.533960 -0.038911 0.601216 -0.746296 -0.756765 -0.832559 0.280621 -0.760276 0.238923 0.289359 0.236913 0.242245 0.244260 0.225472 0.280275 0.209126 0.226600 0.217401 0.211945 0.224195 0.211136 0.216897 0.238630 0.246766 0.245410 0.245168</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90718521e-01 -4.97493116e-01 8.35503911e-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">-0.4848 -1.2645 2.1236</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5187</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.8174 -85.4210 -88.4940</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2187 5.9406 3.2777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4267 -1.1768 -4.2499 0.2187 5.9406 3.2777</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.7654 -14.0919 13.8280 5.5259 -6.4342 17.2438 -8.2192 -7.4891 7.0333 12.6477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2728.7303 -633.6367 -626.7933 -183.0023 71.8204 -210.6318 63.5056 27.2401 67.5505 -608.0218 -615.2294 -204.2949 45.5055 8.8368 -90.9706</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">-617.696049</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.819E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.519E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0346353,-0.8749324,-3.1597028,0.1626079,4.416696,2.4368731</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1907185 -0.4974931 0.8355039</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.17247714"
                        y3="-0.11287244"
                        z3="0.36595586">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003014 -0.000162666 0.000150593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000090260 -0.000049243 0.000062535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026429 0.000009436 0.000001057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002340 0.000003928 0.000038577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035205 0.000070141 0.000025575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021749 0.000014069 -0.000020502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000065858 0.000032774 -0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039262 -0.000036114 -0.000064229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044278 0.000063991 -0.000157145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000255 -0.000005847 -0.000024135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000216 0.000010875 -0.000010619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050202 -0.000059757 0.000201289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000083415 0.000183281 -0.000166799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007790 -0.000111109 -0.000001241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009139 -0.000011402 0.000007347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007898 -0.000009077 0.000013495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028716 -0.000020012 0.000002189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000060028 0.000017352 0.000021645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017177 -0.000010692 -0.000037632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021373 -0.000019139 -0.000043430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000889 0.000031423 -0.000073483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007406 -0.000040842 0.000026616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000020175 0.000038941 0.000060932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006896 -0.000005601 -0.000010999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017737 0.000020754 -0.000010606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000037394 -0.000007088 -0.000026641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010519 -0.000030892 0.000011416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000079863 -0.000025804 -0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000058307 0.000043777 0.000007124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014154 0.000008899 0.000035399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002290 0.000030286 0.000021510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014773 0.000025356 -0.000038136</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.78578196"
                        y3="1.20664344"
                        z3="-1.46230653"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.11111288"
                        y3="-0.88460689"
                        z3="1.17392019"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.17685671"
                        y3="-0.51892189"
                        z3="0.06815838"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.13116467"
                        y3="0.88344998"
                        z3="0.11306979"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55114445"
                        y3="0.51688476"
                        z3="1.56826506"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.15826738"
                        y3="-1.51571301"
                        z3="0.51987697"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80953708"
                        y3="-0.31614163"
                        z3="-0.23053845"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42971011"
                        y3="0.63249325"
                        z3="-0.66001281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.49375577"
                        y3="-0.01228866"
                        z3="0.72327819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.53643856"
                        y3="-1.69079458"
                        z3="-0.87981136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.83099953"
                        y3="1.28826191"
                        z3="-1.77434862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0675448"
                        y3="0.67929227"
                        z3="-0.36185862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.38586519"
                        y3="0.79412347"
                        z3="0.37512404"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.53398239"
                        y3="-1.49275772"
                        z3="1.99085492"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.33027819"
                        y3="1.86428704"
                        z3="-0.07132646"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.3123776"
                        y3="0.45573923"
                        z3="2.25376313"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.30065766"
                        y3="1.20379038"
                        z3="1.99219632"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.85471207"
                        y3="-1.8675013"
                        z3="1.30138939"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0597062"
                        y3="-2.36597384"
                        z3="-0.14524875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.93395249"
                        y3="-0.44411911"
                        z3="-1.31828842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.99854862"
                        y3="-0.83885494"
                        z3="1.25915704"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.31864585"
                        y3="0.80745475"
                        z3="1.44056928"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18537476"
                        y3="0.36629886"
                        z3="-0.05129654"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.33555217"
                        y3="-1.38515847"
                        z3="-1.57995236"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.67738142"
                        y3="-2.01837351"
                        z3="-1.48950632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.90891867"
                        y3="-2.55985459"
                        z3="-0.3042992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77265948"
                        y3="1.04737196"
                        z3="-2.28288152"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.22746533"
                        y3="2.08895507"
                        z3="-2.2166313"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.75861638"
                        y3="-0.20540443"
                        z3="0.65551781"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.24508845"
                        y3="1.36704133"
                        z3="1.3088923"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.12217847"
                        y3="1.30724734"
                        z3="-0.2599804"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185812</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.17248"
                        y3="-0.11287"
                        z3="0.36596"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.78578"
                        y3="1.20664"
                        z3="-1.46231"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.11111"
                        y3="-0.88461"
                        z3="1.17392"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.17686"
                        y3="-0.51892"
                        z3="0.06816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.13117"
                        y3="0.88345"
                        z3="0.11307"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55114"
                        y3="0.51689"
                        z3="1.56827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.15827"
                        y3="-1.51571"
                        z3="0.51988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80954"
                        y3="-0.31614"
                        z3="-0.23054"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42971"
                        y3="0.63249"
                        z3="-0.66001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.49376"
                        y3="-0.01229"
                        z3="0.72328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.53644"
                        y3="-1.6908"
                        z3="-0.87981"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8310"
                        y3="1.28826"
                        z3="-1.77435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06754"
                        y3="0.67929"
                        z3="-0.36186"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.38586"
                        y3="0.79412"
                        z3="0.37512"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.53398"
                        y3="-1.49276"
                        z3="1.99086"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.33028"
                        y3="1.86429"
                        z3="-0.07133"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.31238"
                        y3="0.45574"
                        z3="2.25376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.30066"
                        y3="1.20379"
                        z3="1.9922"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.85471"
                        y3="-1.8675"
                        z3="1.30139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.05971"
                        y3="-2.36597"
                        z3="-0.14525"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.93395"
                        y3="-0.44412"
                        z3="-1.31829"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.99855"
                        y3="-0.83886"
                        z3="1.25916"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.31865"
                        y3="0.80746"
                        z3="1.44057"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18538"
                        y3="0.3663"
                        z3="-0.0513"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.33555"
                        y3="-1.38516"
                        z3="-1.57995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.67738"
                        y3="-2.01837"
                        z3="-1.48951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.90892"
                        y3="-2.55986"
                        z3="-0.3043"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77266"
                        y3="1.04737"
                        z3="-2.28288"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.22747"
                        y3="2.08895"
                        z3="-2.21663"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.75862"
                        y3="-0.2054"
                        z3="0.65552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.24509"
                        y3="1.36704"
                        z3="1.30889"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.12218"
                        y3="1.30725"
                        z3="-0.25998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/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-30379.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=000185812-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">000185812</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000347 0.000088 0.138452 0.030597</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">-1.773959e-05</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">947.3173400568</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.172477"
                                 y3="-0.112872"
                                 z3="0.365956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.785782"
                                 y3="1.206643"
                                 z3="-1.462307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.111113"
                                 y3="-0.884607"
                                 z3="1.17392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.176857"
                                 y3="-0.518922"
                                 z3="0.068158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.131165"
                                 y3="0.88345"
                                 z3="0.11307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.551144"
                                 y3="0.516885"
                                 z3="1.568265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.158267"
                                 y3="-1.515713"
                                 z3="0.519877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.809537"
                                 y3="-0.316142"
                                 z3="-0.230538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.42971"
                                 y3="0.632493"
                                 z3="-0.660013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.493756"
                                 y3="-0.012289"
                                 z3="0.723278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.536439"
                                 y3="-1.690795"
                                 z3="-0.879811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8310"
                                 y3="1.288262"
                                 z3="-1.774349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.067545"
                                 y3="0.679292"
                                 z3="-0.361859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.385865"
                                 y3="0.794123"
                                 z3="0.375124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.533982"
                                 y3="-1.492758"
                                 z3="1.990855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.330278"
                                 y3="1.864287"
                                 z3="-0.071326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.312378"
                                 y3="0.455739"
                                 z3="2.253763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.300658"
                                 y3="1.20379"
                                 z3="1.992196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.854712"
                                 y3="-1.867501"
                                 z3="1.301389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.059706"
                                 y3="-2.365974"
                                 z3="-0.145249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.933952"
                                 y3="-0.444119"
                                 z3="-1.318288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.998549"
                                 y3="-0.838855"
                                 z3="1.259157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.318646"
                                 y3="0.807455"
                                 z3="1.440569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.185375"
                                 y3="0.366299"
                                 z3="-0.051297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.335552"
                                 y3="-1.385158"
                                 z3="-1.579952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.677381"
                                 y3="-2.018374"
                                 z3="-1.489506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.908919"
                                 y3="-2.559855"
                                 z3="-0.304299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.772659"
                                 y3="1.047372"
                                 z3="-2.282882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.227465"
                                 y3="2.088955"
                                 z3="-2.216631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.758616"
                                 y3="-0.205404"
                                 z3="0.655518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.245088"
                                 y3="1.367041"
                                 z3="1.308892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.122178"
                                 y3="1.307247"
                                 z3="-0.25998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.336623 0.000000 3.468479 5.148671 0.000000 4.378386 5.472448 1.578685 0.000000 2.522573 3.330893 2.282921 2.480629 0.000000 3.043066 4.560176 1.559889 2.442572 1.558315 0.000000 2.459410 4.271313 1.561215 2.578846 2.450560 2.394543 0.000000 1.501576 2.782386 2.446334 3.008137 1.562692 2.404387 1.557641 0.000000 3.818892 4.329399 2.401334 1.553775 1.531945 2.398013 2.920377 2.469531 0.000000 5.678379 6.759821 2.577015 1.555661 3.532948 3.106927 3.954608 4.418192 2.567007 0.000000 5.120124 6.087732 2.626653 1.549591 3.660313 3.848158 3.041582 3.675157 2.582794 2.510724 0.000000 4.750990 4.628035 3.732544 2.603913 2.572093 3.661437 4.133150 3.453969 1.353814 3.270219 3.189455 0.000000 1.399423 1.252388 4.718642 5.396701 3.240214 4.104469 3.749587 2.471181 4.507370 6.686290 6.106572 5.134366 0.000000 2.392031 2.471152 5.802842 6.699824 4.525507 5.086699 4.819635 3.793367 5.909192 7.928426 7.461097 6.596500 1.514694 0.000000 4.275771 6.153979 1.102746 2.249091 3.337714 2.276668 2.242322 3.436727 3.399215 2.763920 3.047107 4.690315 5.605989 6.548664 0.000000 2.737530 2.897727 3.344348 3.461917 1.099533 2.297968 3.435623 2.238148 2.227426 4.333148 4.637922 2.811266 2.996874 4.218098 4.358647 0.000000 2.710554 4.526672 2.233588 3.452988 2.227607 1.104227 2.629968 2.648531 3.399442 4.128933 4.747910 4.638195 3.805575 4.498565 2.697185 2.718523 0.000000 4.054741 5.350943 2.250979 2.727157 2.236391 1.101511 3.419339 3.421062 2.716109 2.810459 4.260775 3.804637 4.989777 5.926153 2.706624 2.711887 1.797187 0.000000 2.385427 4.562610 2.201544 3.539765 3.154645 2.780818 1.104333 2.180724 3.913522 4.762898 4.035934 5.160625 3.761539 4.517881 2.514290 4.010688 2.568771 3.815188 0.000000 3.212544 4.753424 2.245019 2.817707 3.260459 3.389472 1.101294 2.228154 3.336570 4.252866 2.670141 4.375487 4.370385 5.479060 2.738419 4.248842 3.722334 4.341871 1.782525 0.000000 2.116683 2.484961 3.253832 3.406605 2.223893 3.385443 2.264697 1.102296 2.679425 4.894800 3.713499 3.294555 2.594037 4.039380 4.259198 2.692225 3.735726 4.320693 2.982449 2.461078 0.000000 6.277453 7.590624 2.889056 2.199863 4.385944 3.717281 4.275955 5.060643 3.528032 1.106885 2.727407 4.292442 7.406899 8.587580 2.652746 5.274079 4.609697 3.462421 4.961254 4.451846 5.579302 0.000000 5.670470 6.771269 2.794168 2.224066 3.453703 2.785643 4.281788 4.593143 2.830395 1.103245 3.498180 3.574908 6.636913 7.777843 2.962907 4.088688 3.737556 2.129237 4.959000 4.817277 5.221333 1.790395 0.000000 6.389522 7.161994 3.537939 2.198188 4.090364 3.981619 4.768169 5.044502 2.834622 1.105275 2.763523 3.059739 7.266310 8.592498 3.828363 4.757677 5.054808 3.633022 5.676451 4.949271 5.335687 1.790137 1.780871 0.000000 5.978600 6.648459 3.575261 2.192990 4.275629 4.613238 4.078369 4.488371 2.923942 2.686013 1.105528 3.073864 6.837058 8.257837 4.000987 5.125735 5.603005 4.858363 5.108140 3.708307 4.379804 2.966235 3.732477 2.475194 0.000000 4.679218 5.506478 2.949564 2.219043 3.657816 4.128669 2.767651 3.266092 2.788637 3.495713 1.103185 3.322435 5.573447 6.939016 3.522747 4.595322 4.908405 4.758835 3.771386 2.131836 3.053957 3.786058 4.389123 3.747685 1.777266 0.000000 5.679573 6.925107 2.867698 2.200011 4.443699 4.304873 3.343221 4.343570 3.536337 2.808566 1.106897 4.258047 6.798052 8.057584 2.880430 5.488142 5.100416 4.693124 4.150001 2.860228 4.502463 2.567787 3.814606 3.202456 1.785839 1.792931 0.000000 5.728602 5.620941 4.294503 2.887152 3.570007 4.477486 4.797415 4.347806 2.146937 3.268006 3.085768 1.096976 6.159042 7.640262 5.123613 3.896992 5.518028 4.524107 5.873781 4.855978 4.110225 4.196034 3.770908 2.727563 2.593870 3.350803 4.116484 0.000000 4.803895 4.177754 4.511258 3.594806 2.842995 4.153824 4.733113 3.725377 2.141318 4.265485 4.217465 1.095891 4.886148 6.316903 5.534036 2.660709 5.002293 4.301523 5.689066 5.049819 3.448943 5.322789 4.403452 4.050364 4.113253 4.195389 5.300541 1.864647 0.000000 2.603944 3.220424 5.931591 6.967358 5.038830 5.435840 4.785240 4.048776 6.381855 8.254909 7.601411 7.180413 2.162745 1.103004 6.560274 4.941872 4.770800 6.362966 4.291874 5.340929 4.310563 8.800772 8.178285 8.990073 8.479664 7.022111 8.078105 8.180693 7.024706 0.000000 2.715693 3.136056 5.811801 6.807177 4.562394 4.877897 5.063094 4.123828 6.051403 7.882589 7.754347 6.814061 2.156621 1.104525 6.483917 4.180669 4.146017 5.590067 4.685826 5.880576 4.598478 8.533815 7.585549 8.597924 8.566570 7.373446 8.318817 7.889981 6.549756 1.778536 0.000000 3.333057 2.629536 6.761228 7.531167 5.283596 6.012798 5.763479 4.608159 6.598678 8.771675 8.247840 7.116204 2.150866 1.099459 7.563779 4.827856 5.493464 6.807042 5.543299 6.352766 4.661388 9.492165 8.624916 9.357322 8.973548 7.668474 8.913751 8.154025 6.690106 1.805111 1.798394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.093337"
                                 y3="-0.670999"
                                 z3="0.172713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.964105"
                                 y3="1.490634"
                                 z3="0.342756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.288648"
                                 y3="-1.369223"
                                 z3="-0.151326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.252677"
                                 y3="-0.144571"
                                 z3="0.099914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.010066"
                                 y3="0.409452"
                                 z3="-0.75248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.493484"
                                 y3="-0.909505"
                                 z3="-1.412129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.141905"
                                 y3="-1.386407"
                                 z3="0.907955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.726382"
                                 y3="-0.153715"
                                 z3="0.517065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.299083"
                                 y3="1.029875"
                                 z3="-0.254423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.468479"
                                 y3="-0.197037"
                                 z3="-0.869186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.800173"
                                 y3="-0.053424"
                                 z3="1.546694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.557395"
                                 y3="2.353606"
                                 z3="-0.136854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.12808"
                                 y3="0.269574"
                                 z3="0.11781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.432911"
                                 y3="-0.406355"
                                 z3="-0.249385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.827454"
                                 y3="-2.327953"
                                 z3="-0.232406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.64281"
                                 y3="1.086706"
                                 z3="-1.344032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.333326"
                                 y3="-1.594359"
                                 z3="-1.670347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.114935"
                                 y3="-0.740768"
                                 z3="-2.305803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.466859"
                                 y3="-2.300935"
                                 z3="0.795724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.497307"
                                 y3="-1.343483"
                                 z3="1.949443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.844352"
                                 y3="0.614446"
                                 z3="1.298774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.122213"
                                 y3="-1.05441"
                                 z3="-0.618713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.161595"
                                 y3="-0.294244"
                                 z3="-1.924422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.067813"
                                 y3="0.727482"
                                 z3="-0.781467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.519581"
                                 y3="0.781698"
                                 z3="1.63164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.003439"
                                 y3="0.126741"
                                 z3="2.28816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.33204"
                                 y3="-0.983877"
                                 z3="1.823454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.518181"
                                 y3="2.72701"
                                 z3="0.238399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.812758"
                                 y3="3.109317"
                                 z3="-0.411434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.615765"
                                 y3="-1.27323"
                                 z3="0.407663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.381167"
                                 y3="-0.78394"
                                 z3="-1.286076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.259929"
                                 y3="0.31309"
                                 z3="-0.164236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,11,6,7,9,13,3,5,8,4,2,1/E:(3,4)/CRV:1.3,7.3,8.3,13.1/rA:32OO1CCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s3;s1s5s7;s4s5;s4;s4;s9;s1s2;s13;s3;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4691838 0.4156706 0.3832424</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= 7260 NPrTT= 36394 LenC2= 6854 LenP2D= 23350.</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= 176 RedAO= T EigKep= 1.35D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 174 174 175 175 175 MxSgAt= 32 MxSgA2= 32.</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">-617.345348476959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.339380010945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005968466014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.540490706694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201110695750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.924713436320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.615777270374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.642791164035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.718077727715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.693425350346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050634186311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.695572076265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002146725919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.695679004647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106928382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.695698493851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019489204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.695702994938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004501087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696034279943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331285005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035065131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000785188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696034843596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035123587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035142507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035142893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035143138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035143150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.696035143160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-617.696035143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.145732626485e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.333472392840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.153885754992e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113950 IEndB=      113950 NGot=   939524096 MDV=   818096471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096471 LenY=   818065054</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=  15576 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523596 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=124095562.</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= 15576 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.93D+02 7.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 9.33D+01 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 2.50D-01 5.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 7.09D-05 8.02D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 3.91D-09 6.00D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 1.70D-13 3.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 1.75D-16 1.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.79D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 436 with 99 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 129.45 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">152.982 3.279 132.413 4.138 1.698 102.940</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">211.485 4.559 260.487 7.304 8.884 168.579</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">PT1806.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T08:43:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.79871 -18.75613 -10.02629 -9.95617 -9.91546 -9.90660 -9.90623 -9.90525 -9.90404 -9.89586 -9.89261 -9.88307 -9.88299 -9.88229 -1.00021 -0.92461 -0.80508 -0.71748 -0.68544 -0.68278 -0.64544 -0.61953 -0.61120 -0.56369 -0.53904 -0.50327 -0.48262 -0.45719 -0.44321 -0.43255 -0.42692 -0.41005 -0.39924 -0.38702 -0.38555 -0.36581 -0.35707 -0.35419 -0.34358 -0.34062 -0.33544 -0.32587 -0.32198 -0.31502 -0.31089 -0.29522 -0.28716 -0.27788 -0.27060 -0.26176 -0.25101 -0.22185 -0.21098</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.04272 -0.02179 0.06081 0.07795 0.09009 0.09904 0.10360 0.10737 0.11801 0.12210 0.12551 0.12994 0.13706 0.13787 0.14615 0.15055 0.15134 0.16010 0.16342 0.16792 0.17822 0.18026 0.18096 0.18803 0.19171 0.20206 0.20633 0.20862 0.22020 0.23650 0.24039 0.24749 0.25110 0.26052 0.26489 0.27172 0.28424 0.29132 0.29664 0.30894 0.31848 0.32241 0.34553 0.35818 0.36636 0.37448 0.38401 0.39127 0.40507 0.41269 0.41582 0.42055 0.43223 0.44307 0.45961 0.47651 0.48886 0.49863 0.50607 0.51817 0.52679 0.53867 0.55255 0.57362 0.58204 0.59620 0.63471 0.64112 0.67040 0.68656 0.70983 0.72645 0.75026 0.77808 0.80717 0.84176 0.87897 0.89268 0.91132 0.91998 0.93388 0.95421 0.97478 0.99044 1.04992 1.05162 1.05470 1.06530 1.07488 1.09722 1.11578 1.12290 1.13296 1.15054 1.16480 1.18484 1.19842 1.20159 1.21857 1.23536 1.28554 1.30632 1.32417 1.32825 1.39276 1.43272 1.47779 1.65388 1.77392 22.37427 22.41744 22.54931 22.57230 22.61029 22.61979 22.65263 22.65768 22.67989 22.68431 22.72283 22.72927 41.52912 41.53402</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.277399 -0.247598 -0.204082 0.218186 -0.404284 -0.548510 -0.534099 -0.039061 0.601295 -0.746307 -0.756673 -0.832546 0.280584 -0.760269 0.238983 0.289269 0.236913 0.242212 0.244258 0.225544 0.280329 0.209144 0.226615 0.217398 0.211907 0.224193 0.211122 0.216891 0.238631 0.246769 0.245412 0.245174</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.277399 -0.247598 0.034901 0.218186 -0.115015 -0.069385 -0.064297 0.241268 0.601295 -0.093151 -0.109450 -0.377025 0.280584 -0.022914</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">2.90770823e-01 -9.35582819e-01 -1.48135768e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.52982391e+02 3.27872950e+00 1.32412974e+02 4.13836996e+00 1.69755360e+00 1.02939743e+02</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">-34.1412 -13.8290 -7.6705 -0.0008 -0.0007 -0.0001 21.5088 47.2939 63.3039</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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