<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="1.91967"
                        y3="-0.51538"
                        z3="1.26153"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3863"
                        y3="-0.43756"
                        z3="-1.17056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.05414"
                        y3="-0.51448"
                        z3="0.61994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.46578"
                        y3="-0.83841"
                        z3="0.93837"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.91054"
                        y3="0.91978"
                        z3="-0.39242"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66875"
                        y3="0.1861"
                        z3="0.94972"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86201"
                        y3="-0.17639"
                        z3="0.72984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93695"
                        y3="1.36678"
                        z3="0.78489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.17295"
                        y3="2.2584"
                        z3="-0.42072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3486"
                        y3="2.0710"
                        z3="-0.45722"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4494"
                        y3="1.03696"
                        z3="-0.48694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36239"
                        y3="-1.87182"
                        z3="-0.18327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.37048"
                        y3="-0.76244"
                        z3="-0.60723"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.96346"
                        y3="-0.0436"
                        z3="0.46028"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.40862"
                        y3="-1.80531"
                        z3="-1.02843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40485"
                        y3="1.78212"
                        z3="0.95887"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.99457"
                        y3="0.8341"
                        z3="-1.89183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.76155"
                        y3="-2.82652"
                        z3="-0.22727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.44336"
                        y3="-1.37898"
                        z3="1.91866"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.53786"
                        y3="0.29131"
                        z3="-1.23995"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.54022"
                        y3="0.89341"
                        z3="1.80155"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.54236"
                        y3="-0.57086"
                        z3="1.5274"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37216"
                        y3="1.70482"
                        z3="1.68997"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4882"
                        y3="2.83165"
                        z3="-1.31691"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.45962"
                        y3="2.88556"
                        z3="0.44592"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.81826"
                        y3="3.07165"
                        z3="-0.56034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.64695"
                        y3="1.53029"
                        z3="-1.37764"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.79401"
                        y3="2.02722"
                        z3="-0.09484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.59883"
                        y3="-2.40577"
                        z3="-1.90189"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.83921"
                        y3="1.37847"
                        z3="1.87871"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.51818"
                        y3="2.86998"
                        z3="0.9964"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0203"
                        y3="1.41411"
                        z3="0.12072"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.09474"
                        y3="0.84549"
                        z3="-1.89603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.68332"
                        y3="-0.12483"
                        z3="-2.32587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.6523"
                        y3="1.62664"
                        z3="-2.56887"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.12016"
                        y3="-3.00635"
                        z3="-1.25124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.46303"
                        y3="-3.8076"
                        z3="0.17756"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.62889"
                        y3="-2.49255"
                        z3="0.37295"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-15381.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=000183102.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000183102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="40">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 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">6 14 13 14 6 7 12 19 6 9 11 20 21 8 13 22 10 16 23 10 24 25 26 27 14 17 28 15 18 15 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4677 1.3979 1.2061 1.1987 1.5287 1.5592 1.5286 1.1197 1.5486 1.5286 1.5462 1.119 1.1146 1.546 1.5459 1.1201 1.5443 1.5354 1.1191 1.5335 1.1096 1.1075 1.1102 1.1084 1.5261 1.5206 1.1194 1.3466 1.4753 1.4799 1.0769 1.0944 1.0944 1.103 1.1002 1.0976 1.0971 1.0998 1.1025 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">6 6 6 6 7 7 12 6 6 6 9 9 11 1 1 1 4 4 5 4 4 4 8 8 13 7 7 7 10 10 16 5 5 5 10 10 24 8 8 8 9 9 26 5 5 5 14 14 17 4 4 15 2 2 7 1 1 3 12 12 13 8 8 8 30 30 31 11 11 11 33 33 34 12 12 12 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 7 12 19 12 19 19 9 11 20 11 20 20 4 5 21 5 21 21 8 13 22 13 22 22 10 16 23 16 23 23 10 24 25 24 25 25 9 26 27 26 27 27 14 17 28 17 28 28 15 18 18 7 15 15 3 11 11 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">110.6912 112.3967 114.0997 107.5892 104.446 109.8771 108.3409 110.8296 104.1393 109.776 114.376 108.4876 109.1307 108.2887 106.111 103.8399 115.2745 110.2045 112.3158 117.5455 104.4332 107.4066 113.1581 107.2622 106.414 114.0842 108.6867 107.8091 109.3906 108.6915 108.0067 111.8504 109.2855 110.8861 109.0149 110.1612 105.4218 114.4935 108.9383 110.0534 108.1687 110.2711 104.4008 104.1012 113.7785 110.6105 110.9912 107.7727 109.3461 111.9987 120.7225 127.2383 125.3711 127.1758 107.4296 118.0663 110.0721 131.8597 111.1702 128.226 120.5957 112.0184 111.8255 110.92 107.2603 107.1067 107.4529 111.1405 112.3484 111.2193 106.9226 107.5852 107.3745 112.4576 111.0143 112.6875 106.5396 107.389 106.3602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">14 14 14 6 6 7 7 7 12 12 12 19 19 19 6 6 6 12 12 12 19 19 19 6 6 7 7 19 19 9 9 9 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 9 9 9 20 20 20 4 4 4 13 13 13 22 22 22 4 4 8 8 22 22 7 7 7 16 16 16 23 23 23 7 7 7 10 10 10 23 23 23 5 5 5 24 24 24 25 25 25 5 5 17 17 28 28 5 5 5 14 14 14 28 28 28 4 4 18 18 4 4 4 15 15 15 2 2 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 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 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">6 6 6 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">4 5 21 3 11 1 5 21 1 5 21 1 5 21 8 13 22 8 13 22 8 13 22 15 18 15 18 15 18 1 4 21 1 4 21 1 4 21 10 24 25 10 24 25 10 24 25 14 17 28 14 17 28 14 17 28 10 16 23 10 16 23 10 16 23 2 15 2 15 2 15 9 26 27 9 26 27 9 26 27 30 31 32 30 31 32 30 31 32 8 26 27 8 26 27 8 26 27 1 3 1 3 1 3 33 34 35 33 34 35 33 34 35 13 29 13 29 36 37 38 36 37 38 12 29 12 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">138.4957 14.1965 -104.3722 178.9133 -0.6485 175.3542 -66.0094 62.3945 -65.9652 52.6711 -178.925 54.2618 172.8981 -58.698 -9.0907 117.2256 -130.039 -133.3003 -6.984 105.7514 110.6808 -123.0029 -10.2674 -117.837 64.317 5.2739 -172.5721 122.3579 -55.4881 -144.9444 95.2149 -32.1327 -21.4935 -141.3342 91.3181 95.2321 -24.6086 -151.9562 -68.0315 171.1571 55.3676 174.6245 53.8132 -61.9763 52.5597 -68.2517 175.9588 20.6084 141.5591 -94.9048 141.7217 -97.3277 26.2084 -96.5655 24.3851 147.9212 73.5895 -164.0609 -47.227 -48.3383 74.0114 -169.1547 -165.3873 -43.0376 73.7963 -175.0191 6.6367 -46.0088 135.647 71.5376 -106.8066 -83.4723 155.2903 41.3895 154.5644 33.327 -80.5738 36.8515 -84.3859 161.7133 59.9983 -179.5556 -59.6236 -174.8504 -54.4043 65.5277 -56.709 63.7371 -176.3309 62.9059 -175.4343 -61.8409 -176.1257 -54.4659 59.1275 -60.9017 60.7581 174.3516 -13.0646 167.4546 -135.8616 44.6576 104.4297 -75.0511 -175.4122 -55.6503 64.7454 -58.3979 61.3641 -178.2403 60.367 -179.871 -59.4754 -1.0752 179.9669 176.5989 -2.359 -141.3712 99.3688 -19.8171 41.1376 -78.1224 162.6917 178.008 -2.9431 -3.6866 175.3624</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10334 LenP2D= 34519.</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= 220 RedAO= T EigKep= 1.18D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 16 out of a maximum of 228</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="108">0.00086 0.00137 0.00297 0.00330 0.00461 0.00520 0.00753 0.00838 0.00945 0.01377 0.01779 0.01924 0.02090 0.02478 0.02727 0.03226 0.03260 0.03724 0.03894 0.04002 0.04188 0.04259 0.04387 0.04442 0.04734 0.04891 0.04955 0.05037 0.05360 0.05495 0.05549 0.05562 0.05637 0.05681 0.05937 0.06356 0.06525 0.06972 0.07047 0.07516 0.07634 0.07996 0.08745 0.08865 0.09239 0.11513 0.13334 0.13734 0.14858 0.15124 0.15779 0.15895 0.15981 0.16005 0.16008 0.16018 0.16033 0.16072 0.16174 0.16630 0.17601 0.18024 0.18526 0.21030 0.22891 0.24268 0.24854 0.25234 0.25464 0.25589 0.26764 0.26998 0.27812 0.28257 0.28737 0.28891 0.29170 0.29533 0.29669 0.30271 0.31530 0.31551 0.31639 0.31670 0.31773 0.32119 0.32138 0.32571 0.32668 0.32676 0.32878 0.33062 0.33376 0.33416 0.33632 0.33673 0.33907 0.33999 0.34193 0.34294 0.34356 0.35326 0.35938 0.36567 0.43855 0.52326 0.84120 1.04363</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.47948593D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00118889 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 R34 R35 R36 R37 R38 R39 R40 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="246">2.84047 2.67577 2.38933 2.34555 2.92917 2.97334 2.90611 2.09488 2.93249 2.91574 2.93552 2.09525 2.09303 2.95385 2.93769 2.10013 2.94154 2.93045 2.10244 2.92038 2.09464 2.09997 2.09365 2.09097 2.89980 2.90894 2.10154 2.59060 2.83771 2.78803 2.06524 2.09132 2.08928 2.08486 2.08521 2.08781 2.08697 2.08393 2.09342 2.08617 1.91775 1.96553 1.99823 1.84941 1.81679 1.93143 1.90328 1.96532 1.80469 1.90488 1.97753 1.91230 1.89508 1.89795 1.84673 1.84490 2.05181 1.89341 1.91788 2.09455 1.81409 1.84636 2.01055 1.85162 1.82332 1.99430 1.91287 1.87511 1.91767 1.88717 1.87225 2.01084 1.89577 1.89126 1.89407 1.90936 1.85645 2.02239 1.88041 1.90046 1.87804 1.92576 1.84828 1.82322 2.02359 1.89695 1.96393 1.84810 1.89894 1.94016 2.14065 2.20140 2.19867 2.20890 1.87501 2.12048 1.90909 2.25361 1.94275 2.20174 2.13826 1.94225 1.93094 1.92458 1.88161 1.88600 1.89697 1.92835 1.93557 1.93142 1.88349 1.89447 1.88910 1.95021 1.92180 1.94733 1.89410 1.90947 1.83688 2.48231 0.26314 -1.77091 -3.11407 0.02812 -3.06899 -0.97270 1.21564 -0.99792 1.09837 -2.99648 1.10034 -3.08655 -0.89822 -0.34685 1.93139 -2.43652 -2.52125 -0.24301 1.67226 1.71951 -2.28544 -0.37017 -1.96443 1.22202 0.18882 -2.90792 2.25071 -0.84603 -2.57693 1.58331 -0.59288 -0.43603 -2.55898 1.54801 1.57860 -0.54434 -2.72053 -1.16807 2.98672 0.97682 3.07454 0.94614 -1.06376 0.95537 -1.17302 3.10026 0.44565 2.61740 -1.52111 2.57840 -1.53302 0.61165 -1.57597 0.59579 2.74046 1.33968 -2.78271 -0.75389 -0.84883 1.31196 -2.94240 -2.85647 -0.69568 1.33314 -2.95117 0.22576 -0.62402 2.55290 1.39983 -1.70643 -1.31381 2.86564 0.86863 2.81116 0.70743 -1.28958 0.77300 -1.33073 2.95544 0.97568 3.06707 -1.11702 -3.10245 -1.01106 1.08804 -1.05496 1.03644 3.13553 1.00312 3.10813 -1.16629 3.13243 -1.04574 0.96303 -1.13209 0.97292 2.98168 -0.30586 2.83639 -2.51525 0.62699 1.69557 -1.44537 -3.06403 -0.97633 1.12042 -0.96682 1.12088 -3.06556 1.07553 -3.11996 -1.02321 -0.04728 3.12561 3.04756 -0.06275 3.07756 0.97130 -1.06168 -0.01224 -2.11849 2.13171 3.05832 -0.11323 -0.11887 2.99276</array>
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                     </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">0.000042 0.000006 0.005650 0.001189</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.430230e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">6 14 13 14 6 7 12 19 6 9 11 20 21 8 13 22 10 16 23 10 24 25 26 27 14 17 28 15 18 15 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5031 1.416 1.2644 1.2412 1.55 1.5734 1.5378 1.1086 1.5518 1.5429 1.5534 1.1088 1.1076 1.5631 1.5546 1.1113 1.5566 1.5507 1.1126 1.5454 1.1084 1.1113 1.1079 1.1065 1.5345 1.5393 1.1121 1.3709 1.5017 1.4754 1.0929 1.1067 1.1056 1.1033 1.1034 1.1048 1.1044 1.1028 1.1078 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">6 6 6 6 7 7 12 6 6 6 9 9 11 1 1 1 4 4 5 4 4 4 8 8 13 7 7 7 10 10 16 5 5 5 10 10 24 8 8 8 9 9 26 5 5 5 14 14 17 4 4 15 2 2 7 1 1 3 12 12 13 8 8 8 30 30 31 11 11 11 33 33 34 12 12 12 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 7 12 19 12 19 19 9 11 20 11 20 20 4 5 21 5 21 21 8 13 22 13 22 22 10 16 23 16 23 23 10 24 25 24 25 25 9 26 27 26 27 27 14 17 28 17 28 28 15 18 18 7 15 15 3 11 11 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">109.8792 112.6167 114.4903 105.9632 104.0945 110.6625 109.0498 112.6043 103.4012 109.1415 113.3039 109.5669 108.58 108.7448 105.8101 105.7048 117.56 108.4842 109.8863 120.009 103.9398 105.7886 115.1958 106.09 104.4685 114.2651 109.5996 107.4361 109.8746 108.1268 107.2718 115.2126 108.6198 108.3614 108.5224 109.3984 106.3669 115.8745 107.7394 108.8882 107.6035 110.338 105.8984 104.4626 115.9431 108.687 112.5248 105.8882 108.8011 111.1627 122.6503 126.1309 125.9746 126.5609 107.4302 121.4944 109.3831 129.1225 111.3115 126.1505 122.513 111.2825 110.6348 110.2705 107.8082 108.0597 108.6882 110.4864 110.8999 110.6624 107.9161 108.545 108.2375 111.7386 110.1108 111.574 108.5241 109.4049 105.2456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="126">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 14 6 6 7 7 7 12 12 12 19 19 19 6 6 6 12 12 12 19 19 19 6 6 7 7 19 19 9 9 9 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 9 9 9 20 20 20 4 4 4 13 13 13 22 22 22 4 4 8 8 22 22 7 7 7 16 16 16 23 23 23 7 7 7 10 10 10 23 23 23 5 5 5 24 24 24 25 25 25 5 5 17 17 28 28 5 5 5 14 14 14 28 28 28 4 4 18 18 4 4 4 15 15 15 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 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 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">6 6 6 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">4 5 21 3 11 1 5 21 1 5 21 1 5 21 8 13 22 8 13 22 8 13 22 15 18 15 18 15 18 1 4 21 1 4 21 1 4 21 10 24 25 10 24 25 10 24 25 14 17 28 14 17 28 14 17 28 10 16 23 10 16 23 10 16 23 2 15 2 15 2 15 9 26 27 9 26 27 9 26 27 30 31 32 30 31 32 30 31 32 8 26 27 8 26 27 8 26 27 1 3 1 3 1 3 33 34 35 33 34 35 33 34 35 13 29 13 29 36 37 38 36 37 38 12 29 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">142.2261 15.0768 -101.4655 -178.4231 1.6111 -175.8402 -55.7313 69.651 -57.1768 62.932 -171.6856 63.0447 -176.8465 -51.4641 -19.8728 110.6604 -139.6024 -144.4568 -13.9236 95.8136 98.5205 -130.9462 -21.2091 -112.5535 70.0165 10.8186 -166.6114 128.9562 -48.4738 -147.6474 90.7168 -33.9697 -24.9829 -146.6188 88.6947 90.4474 -31.1885 -155.875 -66.9253 171.1265 55.9677 176.158 54.2098 -60.9489 54.7388 -67.2094 177.6319 25.5336 149.9661 -87.153 147.7317 -87.8358 35.0451 -90.2965 34.136 157.0169 76.758 -159.4378 -43.1949 -48.6343 75.1699 -168.5872 -163.6636 -39.8594 76.3835 -169.0895 12.9349 -35.7539 146.2705 80.2045 -97.7712 -75.2758 164.1893 49.7689 161.0677 40.5328 -73.8876 44.2896 -76.2453 169.3343 55.9021 175.7303 -64.0005 -177.7574 -57.9292 62.34 -60.4448 59.3834 179.6526 57.4746 178.0828 -66.8232 179.4752 -59.9166 55.1774 -64.8643 55.7439 170.8379 -17.5242 162.5133 -144.1134 35.9241 97.1487 -82.8137 -175.5558 -55.9394 64.1952 -55.3945 64.2219 -175.6435 61.6233 -178.7603 -58.6257 -2.7087 179.0842 174.6121 -3.5951 176.3311 55.6516 -60.8299 -0.7012 -121.3807 122.1379 175.229 -6.4877 -6.8106</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.919666"
                                 y3="-0.515378"
                                 z3="1.261533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.386297"
                                 y3="-0.437555"
                                 z3="-1.170558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.054138"
                                 y3="-0.514483"
                                 z3="0.619944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.465782"
                                 y3="-0.838409"
                                 z3="0.938365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.910536"
                                 y3="0.919781"
                                 z3="-0.392419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.668752"
                                 y3="0.186104"
                                 z3="0.949721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.862011"
                                 y3="-0.176393"
                                 z3="0.729837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.936947"
                                 y3="1.366779"
                                 z3="0.784885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.172947"
                                 y3="2.258403"
                                 z3="-0.420715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.348599"
                                 y3="2.071003"
                                 z3="-0.457224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4494"
                                 y3="1.036961"
                                 z3="-0.486942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.36239"
                                 y3="-1.871819"
                                 z3="-0.183268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.370482"
                                 y3="-0.762436"
                                 z3="-0.607228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.963459"
                                 y3="-0.043601"
                                 z3="0.460278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.408621"
                                 y3="-1.805309"
                                 z3="-1.028433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.40485"
                                 y3="1.782123"
                                 z3="0.958868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.99457"
                                 y3="0.8341"
                                 z3="-1.891833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.761554"
                                 y3="-2.82652"
                                 z3="-0.227272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.443357"
                                 y3="-1.378979"
                                 z3="1.91866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.537857"
                                 y3="0.291311"
                                 z3="-1.23995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.540222"
                                 y3="0.893407"
                                 z3="1.801549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.542357"
                                 y3="-0.570864"
                                 z3="1.527403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.372156"
                                 y3="1.70482"
                                 z3="1.689974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.488199"
                                 y3="2.831653"
                                 z3="-1.316914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.459616"
                                 y3="2.885563"
                                 z3="0.445917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.818255"
                                 y3="3.071649"
                                 z3="-0.560335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.646948"
                                 y3="1.530292"
                                 z3="-1.377639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.794013"
                                 y3="2.027217"
                                 z3="-0.094838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.598834"
                                 y3="-2.405773"
                                 z3="-1.901889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.839206"
                                 y3="1.378471"
                                 z3="1.878706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.518179"
                                 y3="2.869978"
                                 z3="0.996395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.020296"
                                 y3="1.414107"
                                 z3="0.120716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.094737"
                                 y3="0.845489"
                                 z3="-1.89603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.68332"
                                 y3="-0.124834"
                                 z3="-2.325873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.6523"
                                 y3="1.62664"
                                 z3="-2.568867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.120163"
                                 y3="-3.006348"
                                 z3="-1.251241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.463025"
                                 y3="-3.807601"
                                 z3="0.177564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.628891"
                                 y3="-2.492548"
                                 z3="0.372952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.837325 0.000000 2.228813 7.653227 0.000000 2.428816 3.624589 4.542686 0.000000 2.411137 4.572815 3.600587 2.599321 0.000000 1.467682 4.618220 3.472811 1.528700 1.548574 0.000000 3.833887 2.450134 5.926820 1.559232 3.185604 2.566031 0.000000 4.317774 3.029850 6.281676 2.655322 3.113521 2.865455 1.545971 0.000000 3.684406 4.527546 4.882163 3.441703 1.528642 2.533444 3.375360 2.588459 0.000000 4.508331 3.309671 6.085606 3.345402 2.536376 3.098716 2.592970 1.544318 1.533478 0.000000 2.397403 6.057796 2.491457 3.747906 1.546211 2.441038 4.641233 4.578904 2.584288 3.936359 0.000000 3.022443 3.489394 4.689694 1.528622 3.075242 2.565534 2.440716 3.728950 4.171535 4.073513 4.057016 0.000000 4.686008 1.206138 6.545470 2.454081 3.693383 3.544116 1.545876 2.580598 3.953389 3.015812 5.146218 2.333004 0.000000 1.397887 6.567665 1.198667 3.552461 2.422744 2.357541 4.834817 5.109650 3.723215 4.889499 1.526138 3.849390 5.487005 0.000000 4.240915 2.408766 5.850223 2.385820 3.634435 3.492033 2.439353 3.691801 4.402776 3.918632 4.822451 1.346598 1.479924 4.943173 0.000000 5.806943 3.075999 7.811899 3.937731 4.603495 4.375111 2.503716 1.535422 3.864029 2.513352 6.076008 4.890023 3.161859 6.643585 4.561136 0.000000 3.594472 6.546206 3.041444 4.772981 2.568809 3.728774 5.610760 5.636349 3.486314 4.738264 1.520553 4.637928 5.743076 2.510728 5.205769 7.069499 0.000000 2.983143 4.878689 4.111496 2.611063 3.752898 3.235711 3.849977 5.088234 5.122531 5.337729 4.224067 1.475344 3.770207 3.614657 2.528713 6.324985 4.599702 0.000000 2.600288 4.369261 4.760407 1.119686 3.529647 2.150608 2.207282 3.324973 4.368415 4.285635 4.471211 2.160451 3.236363 3.939100 3.130311 4.436689 5.589000 2.855207 0.000000 2.969438 3.991872 4.058663 2.651153 1.119005 2.196101 3.139773 3.373610 2.161887 2.709000 2.185638 2.570244 3.157397 2.981021 2.868681 4.754183 2.599040 3.285792 3.705330 0.000000 2.044299 5.101219 3.965596 2.180898 2.225157 1.114634 2.839676 2.719201 2.633735 3.171188 2.983749 3.521460 4.125072 2.923879 4.369194 4.130801 4.434908 4.242989 2.478887 3.100523 0.000000 4.470281 2.830018 6.658859 2.175019 4.222583 3.349319 1.120085 2.161554 4.378675 3.513298 5.617858 3.061231 2.150091 5.633007 3.056388 2.569761 6.657527 4.368375 2.282966 4.229575 3.423673 0.000000 3.993612 4.102338 5.959441 2.802578 3.187998 2.649486 2.168129 1.119128 2.673725 2.178326 4.448515 4.161852 3.515842 4.833910 4.439828 2.161559 5.714525 5.362984 3.228743 3.772348 2.080392 2.564086 0.000000 4.460953 5.071574 5.259655 4.411997 2.165252 3.488433 4.331399 3.527711 1.109582 2.165983 2.784974 4.912362 4.646847 4.189560 5.018223 4.629960 3.256170 5.768619 5.391304 2.541993 3.672100 5.371362 3.711071 0.000000 3.789904 5.333587 4.950877 3.868699 2.184133 2.754022 3.853069 2.857467 1.107502 2.179177 2.871723 4.868701 4.735659 3.853497 5.260066 4.051518 4.012427 5.759535 4.601158 3.094901 2.411000 4.704077 2.509426 1.763887 0.000000 5.491632 3.891740 6.981289 4.400436 3.479229 4.097785 3.495173 2.174922 2.155400 1.110181 4.728448 5.167165 3.873934 5.797519 4.916466 2.547183 5.472001 6.446297 5.276727 3.707212 3.985680 4.260384 2.670415 2.439209 2.497172 0.000000 4.885768 2.634509 6.377603 3.517069 2.807865 3.547663 2.720382 2.188000 2.181254 1.108397 4.220993 3.827659 2.524606 5.206816 3.362288 2.934775 4.721522 5.109407 4.558298 2.515433 3.911083 3.695387 3.084837 2.501216 3.098343 1.753030 0.000000 3.011480 6.740067 2.925588 4.461567 2.205097 2.999589 5.216756 4.857167 2.651345 4.158663 1.119424 5.017288 5.892089 2.150617 5.763852 6.292557 2.166320 5.263762 5.112427 3.068369 3.156166 6.152929 4.543837 2.730818 2.545306 4.751899 4.649156 0.000000 5.095162 2.757490 6.472458 3.436201 4.431111 4.471180 3.459101 4.643837 5.204577 4.710753 5.499335 2.183474 2.229831 5.654574 1.076877 5.383688 5.621053 2.924517 4.121411 3.503980 5.401444 4.002146 5.463500 5.668204 6.143911 5.643586 3.971116 6.497225 0.000000 6.093617 3.577861 8.214173 4.144730 5.284738 4.754623 2.765285 2.194350 4.707334 3.484149 6.727517 5.186942 3.594510 7.092988 4.949309 1.094396 7.823925 6.579064 4.374576 5.483303 4.406884 2.367517 2.495688 5.572267 4.775362 3.591659 3.928464 6.950924 5.799368 0.000000 6.411013 3.956369 8.302787 4.803398 5.034440 4.973505 3.477689 2.191949 4.000829 2.731016 6.416560 5.816807 4.133188 7.126570 5.514388 1.094386 7.409626 7.229354 5.325292 5.301150 4.585382 3.615742 2.538515 4.626438 4.015734 2.313833 3.306403 6.461022 6.318028 1.762420 0.000000 6.348821 2.344780 8.316560 4.286834 4.982045 4.917562 2.749348 2.187168 4.311528 2.811315 6.509105 4.926458 2.826505 7.142342 4.301863 1.103045 7.320868 6.400789 4.881437 4.887621 4.888216 2.846609 3.091881 4.939913 4.726579 2.839060 2.809154 6.845230 4.954381 1.767652 1.771580 0.000000 4.068550 7.624853 2.860297 5.627401 3.522144 4.502273 6.589557 6.621198 4.421913 5.762114 2.174701 5.493933 6.785683 2.760880 6.169798 8.079080 1.100234 5.232448 6.332015 3.659091 5.129226 7.601116 6.594300 4.157805 4.781289 6.457813 5.805569 2.516477 6.556485 8.802281 8.391732 8.381190 0.000000 3.688519 6.186501 3.272431 4.591436 2.823513 3.858067 5.477231 5.766159 3.951129 4.956805 2.187728 4.113279 5.375983 2.801377 4.609916 7.175780 1.097644 3.923827 5.418953 2.440372 4.760808 6.508024 5.993459 3.818032 4.657271 5.796448 4.731787 3.101789 4.870245 7.904540 7.646238 7.300178 1.765896 0.000000 4.449377 6.533056 4.088774 5.300904 2.875816 4.288364 5.874639 5.690024 3.340789 4.545733 2.173316 5.197947 5.897800 3.473074 5.535548 7.011288 1.097107 5.374814 6.225330 2.831959 4.909077 6.970862 5.860041 2.775388 3.934676 5.109610 4.462269 2.510252 5.897233 7.872874 7.234072 7.197400 1.773001 1.768522 0.000000 3.627419 5.187812 4.280062 3.465481 4.024426 3.903813 4.563625 5.711039 5.413372 5.701293 4.324277 2.150741 4.199345 3.886503 2.808360 6.949085 4.321204 1.099750 3.891169 3.348696 4.986376 5.202547 6.087487 5.872474 6.166951 6.786288 5.315448 5.429164 2.859542 7.322469 7.816476 6.917153 4.909225 3.449843 5.054519 0.000000 3.759724 5.290739 4.892486 3.202749 4.782603 4.072865 4.347007 5.736106 6.102335 6.184086 5.277976 2.135126 4.232929 4.527670 2.994438 6.842215 5.677721 1.102512 3.122683 4.337744 4.974210 4.618534 6.003504 6.805424 6.698542 7.285109 5.946742 6.289102 3.246615 6.949706 7.817322 6.882560 6.256227 4.975910 6.470455 1.765027 0.000000 2.187082 5.635382 3.139358 2.728282 3.570128 2.903396 4.204562 5.270607 5.032019 5.511863 3.724257 2.158677 4.466433 2.790347 3.415063 6.629831 4.249814 1.106381 2.814864 3.397305 3.832855 4.735497 5.325291 5.701223 5.504235 6.611666 5.475302 4.690907 3.949765 6.866744 7.459068 6.873055 4.729817 3.741864 5.164240 1.777863 1.768272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7121039 0.3409926 0.2872211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.97241 -9.94002 -9.93405 -9.92738 -9.92390 -9.91449 -9.91305 -9.90795 -9.90470 -9.90089 -9.89731 -9.89690 -9.87345 -1.02942 -0.97873 -0.96011 -0.80629 -0.77128 -0.74236 -0.70670 -0.69634 -0.67185 -0.63202 -0.62247 -0.58823 -0.58114 -0.54875 -0.53205 -0.51110 -0.49412 -0.47580 -0.46951 -0.45070 -0.42633 -0.42176 -0.41560 -0.40772 -0.40229 -0.39131 -0.38778 -0.38077 -0.37574 -0.36841 -0.36394 -0.35817 -0.35372 -0.35076 -0.34085 -0.33832 -0.32912 -0.32071 -0.31774 -0.30455 -0.29824 -0.29638 -0.29429 -0.28560 -0.27745 -0.25458 -0.24073 -0.23043 -0.19577</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08363 -0.04404 0.00499 0.04270 0.06223 0.07295 0.07680 0.08518 0.09725 0.10357 0.10774 0.11318 0.11696 0.12144 0.12691 0.13127 0.13619 0.13672 0.14069 0.14902 0.15155 0.15263 0.16128 0.16838 0.17388 0.17730 0.18376 0.18924 0.19415 0.19579 0.19877 0.20618 0.21525 0.21810 0.22869 0.23458 0.24486 0.24676 0.25440 0.25849 0.26661 0.27270 0.27554 0.28276 0.30159 0.30767 0.30992 0.31762 0.33606 0.34363 0.34786 0.34861 0.35969 0.36340 0.36984 0.37600 0.39442 0.39803 0.41187 0.41467 0.42128 0.42545 0.43596 0.44634 0.45238 0.46120 0.46424 0.47537 0.48021 0.48330 0.49658 0.51459 0.51698 0.52573 0.53160 0.54212 0.54667 0.55537 0.56893 0.59403 0.60543 0.62089 0.63466 0.65147 0.65916 0.67945 0.72406 0.74347 0.76847 0.79031 0.79901 0.81120 0.83643 0.84555 0.85375 0.86967 0.89483 0.90001 0.91904 0.92593 0.93929 0.95745 0.96348 0.97774 0.97847 0.99804 1.01406 1.02653 1.04353 1.06779 1.08642 1.09286 1.11499 1.11671 1.12186 1.13487 1.15299 1.15545 1.17038 1.20112 1.20932 1.22725 1.25676 1.27390 1.30755 1.31618 1.33742 1.37141 1.39790 1.49461 1.49937 1.62118 1.68655 1.73538 1.80498 22.36820 22.42507 22.48652 22.52012 22.56086 22.58244 22.61161 22.63817 22.64813 22.66458 22.68394 22.70319 22.71036 22.72998 22.73389 41.52833 41.56910 41.57497</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="220">-18.80180 -18.76278 -18.75106 -10.02612 -9.98081 -9.97241 -9.94002 -9.93405 -9.92738 -9.92390 -9.91449 -9.91305 -9.90795 -9.90470 -9.90089 -9.89731 -9.89690 -9.87345 -1.02942 -0.97873 -0.96011 -0.80629 -0.77128 -0.74236 -0.70670 -0.69634 -0.67185 -0.63202 -0.62247 -0.58823 -0.58114 -0.54875 -0.53205 -0.51110 -0.49412 -0.47580 -0.46951 -0.45070 -0.42633 -0.42176 -0.41560 -0.40772 -0.40229 -0.39131 -0.38778 -0.38077 -0.37574 -0.36841 -0.36394 -0.35817 -0.35372 -0.35076 -0.34085 -0.33832 -0.32912 -0.32071 -0.31774 -0.30455 -0.29824 -0.29638 -0.29429 -0.28560 -0.27745 -0.25458 -0.24073 -0.23043 -0.19577 -0.08363 -0.04404 0.00499 0.04270 0.06223 0.07295 0.07680 0.08518 0.09725 0.10357 0.10774 0.11318 0.11696 0.12144 0.12691 0.13127 0.13619 0.13672 0.14069 0.14902 0.15155 0.15263 0.16128 0.16838 0.17388 0.17730 0.18376 0.18924 0.19415 0.19579 0.19877 0.20618 0.21525 0.21810 0.22869 0.23458 0.24486 0.24676 0.25440 0.25849 0.26661 0.27270 0.27554 0.28276 0.30159 0.30767 0.30992 0.31762 0.33606 0.34363 0.34786 0.34861 0.35969 0.36340 0.36984 0.37600 0.39442 0.39803 0.41187 0.41467 0.42128 0.42545 0.43596 0.44634 0.45238 0.46120 0.46424 0.47537 0.48021 0.48330 0.49658 0.51459 0.51698 0.52573 0.53160 0.54212 0.54667 0.55537 0.56893 0.59403 0.60543 0.62089 0.63466 0.65147 0.65916 0.67945 0.72406 0.74347 0.76847 0.79031 0.79901 0.81120 0.83643 0.84555 0.85375 0.86967 0.89483 0.90001 0.91904 0.92593 0.93929 0.95745 0.96348 0.97774 0.97847 0.99804 1.01406 1.02653 1.04353 1.06779 1.08642 1.09286 1.11499 1.11671 1.12186 1.13487 1.15299 1.15545 1.17038 1.20112 1.20932 1.22725 1.25676 1.27390 1.30755 1.31618 1.33742 1.37141 1.39790 1.49461 1.49937 1.62118 1.68655 1.73538 1.80498 22.36820 22.42507 22.48652 22.52012 22.56086 22.58244 22.61161 22.63817 22.64813 22.66458 22.68394 22.70319 22.71036 22.72998 22.73389 41.52833 41.56910 41.57497</array>
                     <matrix cols="220"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <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>
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                        <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">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13239 0.85922 0.95041 0.90631 0.99886 1.21323 1.21443 0.16436 0.40904 0.39006 1.13242 0.85922 0.97238 0.83051 1.07374 1.15007 1.19182 0.23790 0.37544 0.34913 1.13245 0.85920 0.97738 0.82028 1.11460 1.12758 1.17020 0.22354 0.34464 0.38680 1.17427 0.81395 0.71789 0.66354 0.86846 0.86930 0.90631 0.05150 0.08111 0.16299 1.17429 0.81401 0.72366 0.56570 0.86679 0.89125 0.88017 -0.01743 0.06104 0.05213 1.17445 0.81385 0.74442 0.58963 0.75176 0.87059 0.92585 0.00177 0.12954 0.15697 1.17429 0.81396 0.71781 0.62715 0.86353 0.87913 0.89299 0.10330 0.05354 0.11385 1.17432 0.81409 0.72492 0.55976 0.89056 0.84322 0.88414 -0.00363 0.02640 0.08710 1.17427 0.81416 0.72233 0.64253 0.87810 0.86878 0.92098 0.10677 0.13319 0.26640 1.17427 0.81411 0.72106 0.65300 0.86552 0.91571 0.88779 0.08418 0.18326 0.13747 1.17425 0.81405 0.72168 0.61902 0.87602 0.89797 0.87766 0.05491 0.15560 0.08749 1.17450 0.81385 0.76797 0.36185 0.88412 0.81847 0.84149 -0.06673 0.03415 -0.05077 1.17459 0.81377 0.79509 0.33415 0.83586 0.81258 0.84552 0.09632 0.12594 0.09304 1.17459 0.81383 0.80406 0.25945 0.84009 0.82188 0.80528 0.05468 0.14919 0.14645 1.17434 0.81397 0.74923 0.55865 0.88700 0.85530 0.90256 0.12196 0.21433 0.22899 1.17421 0.81423 0.72285 0.72351 0.87131 0.92059 0.93435 0.14909 0.23173 0.25368 1.17420 0.81430 0.72592 0.69409 0.93356 0.93015 0.86343 0.23058 0.22525 0.13865 1.17412 0.81428 0.71957 0.74754 0.91504 0.90968 0.94259 0.19389 0.19073 0.24121 0.50785 0.23357 0.51071 0.24168 0.51602 0.23703 0.50695 0.24396 0.51582 0.29892 0.51380 0.26586 0.51449 0.27143 0.51330 0.28195 0.51350 0.25892 0.50574 0.22679 0.51771 0.19596 0.51684 0.27345 0.51663 0.27049 0.50582 0.21756 0.50950 0.24194 0.51271 0.26386 0.51308 0.26051 0.50873 0.25939 0.50436 0.24685 0.50338 0.19662</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2763 1.5574 -0.1991</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5942</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.9978 -99.2052 -107.1323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0214 -14.2424 1.8785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.2193 15.5732 7.6461 6.0214 -14.2424 1.8785</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.7382 -36.4045 8.5103 1.3979 22.0485 3.0642 1.7049 -8.9563 -1.9515 7.9466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3880.5281 -1453.8387 -702.7014 175.7447 -131.7661 89.2405 -5.8561 28.2288 -4.6072 -794.2717 -697.3048 -355.5807 1.0879 19.6367 46.6952</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.99825"
                                 y3="-0.649061"
                                 z3="1.099602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.192708"
                                 y3="-0.328417"
                                 z3="-1.486442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.1584"
                                 y3="-0.619917"
                                 z3="0.254184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.469272"
                                 y3="-0.864639"
                                 z3="0.943726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.930639"
                                 y3="0.9299"
                                 z3="-0.418794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.725068"
                                 y3="0.121933"
                                 z3="0.890033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.844563"
                                 y3="-0.167444"
                                 z3="0.630422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.984393"
                                 y3="1.383231"
                                 z3="0.768879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.189972"
                                 y3="2.28335"
                                 z3="-0.402762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.352583"
                                 y3="2.189673"
                                 z3="-0.403067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.474333"
                                 y3="1.075218"
                                 z3="-0.513493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.392147"
                                 y3="-2.014997"
                                 z3="-0.073968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.252049"
                                 y3="-0.747768"
                                 z3="-0.752988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.021085"
                                 y3="-0.123191"
                                 z3="0.273645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.373767"
                                 y3="-1.901786"
                                 z3="-1.024198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.481204"
                                 y3="1.759053"
                                 z3="0.92076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.056602"
                                 y3="1.161726"
                                 z3="-1.935835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.607998"
                                 y3="-3.129559"
                                 z3="0.037446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.469567"
                                 y3="-1.287518"
                                 z3="1.968464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.579368"
                                 y3="0.324536"
                                 z3="-1.278728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.648167"
                                 y3="0.813633"
                                 z3="1.751649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.575741"
                                 y3="-0.60742"
                                 z3="1.342374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.471775"
                                 y3="1.681452"
                                 z3="1.710202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="0.507236"
                                 y3="2.870907"
                                 z3="-1.287491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.524839"
                                 y3="2.855102"
                                 z3="0.489342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.750989"
                                 y3="3.222381"
                                 z3="-0.355586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.712176"
                                 y3="1.76984"
                                 z3="-1.361586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.78267"
                                 y3="1.979529"
                                 z3="0.055623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.534692"
                                 y3="-2.576824"
                                 z3="-1.868481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.944107"
                                 y3="1.227958"
                                 z3="1.77422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.594443"
                                 y3="2.844708"
                                 z3="1.096479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.037731"
                                 y3="1.488858"
                                 z3="0.007274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.159301"
                                 y3="1.182728"
                                 z3="-1.901098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.752173"
                                 y3="0.288353"
                                 z3="-2.54013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.703804"
                                 y3="2.075212"
                                 z3="-2.446449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.462095"
                                 y3="-3.889324"
                                 z3="-0.748408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.51958"
                                 y3="-3.623354"
                                 z3="1.025144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.644124"
                                 y3="-2.751063"
                                 z3="-0.006163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.808312 0.000000 2.319877 7.559996 0.000000 2.481822 3.689221 4.685158 0.000000 2.436891 4.441309 3.643250 2.652655 0.000000 1.503111 4.604282 3.569652 1.550050 1.551805 0.000000 3.901192 2.514860 6.031737 1.573424 3.163347 2.598872 0.000000 4.483418 3.078349 6.481622 2.716446 3.180171 2.991108 1.563111 0.000000 3.758457 4.408879 4.960742 3.486756 1.542943 2.574757 3.348611 2.628844 0.000000 4.641606 3.301596 6.220668 3.452956 2.607753 3.203793 2.620332 1.556595 1.545397 0.000000 2.408707 5.918799 2.509759 3.814622 1.553408 2.436918 4.637415 4.649687 2.586533 3.987417 0.000000 2.992833 3.561288 4.770892 1.537847 3.246704 2.596909 2.453392 3.846244 4.350029 4.325504 4.237844 0.000000 4.637551 1.264377 6.490346 2.463897 3.613275 3.509861 1.554557 2.632276 3.908171 3.091932 5.071422 2.350781 0.000000 1.415958 6.461521 1.241209 3.630613 2.440991 2.389920 4.878912 5.250655 3.776793 4.993621 1.534506 3.917898 5.408328 0.000000 4.177362 2.449022 5.820853 2.401356 3.700709 3.487811 2.442819 3.792009 4.510746 4.138392 4.891958 1.370887 1.475362 4.915539 0.000000 5.987939 3.199278 8.029157 3.994498 4.684683 4.513737 2.544460 1.550726 3.937528 2.543418 6.163857 4.977470 3.255212 6.800100 4.650365 0.000000 3.689571 6.440214 3.030576 4.982952 2.621998 3.808248 5.689796 5.725048 3.438884 4.779850 1.539343 5.044996 5.764292 2.556183 5.462999 7.159598 0.000000 3.035432 4.961250 4.353232 2.666781 4.097738 3.363452 3.891119 5.255546 5.446845 5.686137 4.633237 1.501650 3.804942 3.862257 2.561622 6.434310 5.320209 0.000000 2.693079 4.502415 4.980214 1.108565 3.546339 2.139327 2.221606 3.296453 4.336912 4.300550 4.517652 2.169504 3.297707 4.051262 3.186052 4.410128 5.803121 2.878036 0.000000 2.935570 3.833804 4.006405 2.730034 1.108757 2.183071 3.124475 3.447666 2.180802 2.824527 2.177154 2.805121 3.072973 2.927849 2.972547 4.835683 2.696176 3.696472 3.774022 0.000000 2.094604 5.151877 4.076666 2.172098 2.191833 1.107586 2.904025 2.867168 2.647924 3.246427 2.921332 3.523674 4.137926 2.948369 4.378019 4.316931 4.418061 4.299869 2.389807 3.070364 0.000000 4.580618 2.908726 6.821508 2.159234 4.214233 3.410558 1.111339 2.154363 4.364770 3.516590 5.637265 2.958949 2.124857 5.718490 2.953098 2.568621 6.752764 4.266171 2.300106 4.206356 3.546897 0.000000 4.224357 4.149665 6.254211 2.841668 3.296824 2.816184 2.173318 1.112566 2.754687 2.176787 4.569913 4.244125 3.546441 5.050369 4.508453 2.160334 5.836942 5.501763 3.144186 3.870673 2.291065 2.567679 0.000000 4.506830 4.895390 5.281441 4.459394 2.168275 3.513676 4.294290 3.556691 1.108433 2.169150 2.773634 5.114058 4.581938 4.209657 5.136740 4.692573 3.137024 6.145828 5.371023 2.547408 3.672684 5.340383 3.783840 0.000000 3.850002 5.278132 5.033272 3.877009 2.166977 2.769632 3.843144 2.922463 1.111254 2.182637 2.823861 4.987590 4.715418 3.892043 5.340740 4.175623 3.893434 6.002274 4.509762 3.087525 2.403378 4.725497 2.618095 1.776990 0.000000 5.582332 3.995692 7.075023 4.476018 3.528540 4.158750 3.531555 2.168264 2.156695 1.107911 4.742214 5.418107 4.021327 5.861866 5.181354 2.600775 5.464103 6.787226 5.232823 3.831483 3.999807 4.269737 2.592277 2.468108 2.455237 0.000000 5.067128 2.571040 6.541048 3.714801 2.928963 3.704800 2.781850 2.182303 2.191164 1.106492 4.327657 4.210157 2.645790 5.353625 3.702593 2.887677 4.841571 5.598626 4.688363 2.710524 4.022161 3.702500 3.082448 2.478634 3.099671 1.767319 0.000000 2.935079 6.588606 2.947741 4.410572 2.181012 2.894932 5.133339 4.856871 2.650379 4.165919 1.112090 5.104164 5.782767 2.127394 5.788488 6.327178 2.170195 5.552685 4.990952 3.061704 2.965117 6.087742 4.574580 2.788569 2.460191 4.718881 4.717636 0.000000 5.000747 2.819629 6.383297 3.460521 4.525103 4.472047 3.485061 4.779114 5.361351 4.989999 5.589784 2.200303 2.259285 5.600368 1.092880 5.510772 5.921256 2.920478 4.185564 3.637987 5.418987 3.907931 5.562719 5.846776 6.269515 5.997200 4.379718 6.565222 0.000000 6.268167 3.690368 8.448418 4.140430 5.353625 4.879167 2.768304 2.208008 4.789960 3.518731 6.815669 5.152570 3.626753 7.251982 4.922712 1.106678 7.923309 6.536513 4.293924 5.531590 4.610982 2.329706 2.514395 5.646929 4.926459 3.650146 3.886957 6.983407 5.792316 0.000000 6.594289 4.111155 8.533444 4.852760 5.141878 5.110215 3.514591 2.198977 4.109093 2.775544 6.523278 5.936445 4.257750 7.297307 5.653131 1.105598 7.500917 7.380646 5.253618 5.423428 4.749132 3.607687 2.497106 4.744235 4.163797 2.376857 3.277248 6.519163 6.513569 1.787590 0.000000 6.495918 2.499548 8.466668 4.376047 5.017835 5.033090 2.818091 2.192577 4.321206 2.805270 6.545936 5.057063 2.961276 7.245450 4.433634 1.103261 7.362897 6.550839 4.928116 4.932246 5.045435 2.883451 3.085642 4.923738 4.787072 2.892396 2.713105 6.838199 5.129662 1.788556 1.794770 0.000000 4.126717 7.517150 2.809764 5.805896 3.561658 4.550787 6.654168 6.701788 4.383144 5.799906 2.185434 5.854873 6.793407 2.780372 6.395157 8.165314 1.103446 5.913166 6.519360 3.733599 5.080045 7.686712 6.708147 4.069895 4.660510 6.440522 5.925370 2.521659 6.823258 8.898047 8.477511 8.421813 0.000000 3.833379 6.068960 3.257394 4.883068 2.868734 3.987840 5.602690 5.880761 3.887573 5.003107 2.191713 4.612388 5.413840 2.856398 4.911023 7.279815 1.104821 4.787850 5.761111 2.512673 4.808547 6.653038 6.152055 3.643959 4.552682 5.801656 4.849142 3.098215 5.199766 8.021012 7.748510 7.350733 1.785575 0.000000 4.527023 6.439558 4.083257 5.495854 2.926984 4.343133 5.931634 5.726810 3.246433 4.543434 2.188369 5.651848 5.949580 3.511773 5.870766 7.049282 1.104377 6.136104 6.392941 2.990261 4.841616 7.030312 5.904934 2.607917 3.738313 5.053008 4.557527 2.505143 6.319836 7.920013 7.267212 7.198115 1.792318 1.789966 0.000000 4.034132 5.155807 5.035562 3.588800 4.853154 4.340948 4.590669 6.007271 6.188330 6.353465 5.361993 2.167418 4.151623 4.666560 2.719698 7.088011 5.801255 1.102768 3.875407 4.248719 5.329420 4.936670 6.388910 6.781842 6.857350 7.458445 6.093405 6.361994 2.639011 7.208665 8.075042 7.052967 6.381516 5.089962 6.594262 0.000000 3.322413 5.562891 4.780797 2.931717 4.794376 3.753352 4.205745 5.603699 6.085779 6.271846 5.316488 2.150839 4.371804 4.367313 3.278469 6.707269 6.172590 1.107790 2.706361 4.571349 4.497910 4.333301 5.707518 6.893755 6.500577 7.343431 6.305851 6.119954 3.699774 6.634820 7.665905 6.923861 6.701410 5.744310 7.021142 1.794305 0.000000 2.401361 5.608510 3.306229 2.987863 3.772109 3.146734 4.387626 5.555106 5.255203 5.792120 3.948044 2.166285 4.444221 2.979937 3.296260 6.889797 4.585700 1.103955 3.241728 3.494629 4.097425 4.921485 5.683478 5.877147 5.738241 6.879746 5.791414 4.866066 3.688286 7.087361 7.744098 7.089470 5.039009 4.109356 5.510974 1.801044 1.757579 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6571781 0.3392809 0.2758531</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= 215 215 215 217 217 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10302 LenP2D= 34188.</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= 220 RedAO= T EigKep= 1.32D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 216 216 216 217 217 MxSgAt= 38 MxSgA2= 38.</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">-807.787876913647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.927224182208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139347268561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.020759085702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093534903494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.368449286655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.652309799047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.147146129060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.778696842405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.203611070682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056464941622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.205926504230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002315433548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206035386916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108882687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206064583771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029196854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206071140838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006557068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206008332728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062808111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009066319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000733592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206008889609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009183248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009190493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009192013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009192145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009192181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.206009192166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-808.206009192</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">8.051124151582e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.763441568488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.710314908053e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 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">-1.08723546e-01 6.12723142e-01 -7.83422446e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002659078 -0.005245718 0.007453288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071124105 0.020832107 -0.042726668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069668099 -0.021266298 -0.001134013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010606177 -0.006041970 0.008825220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843936 0.003486595 0.001518742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069222 0.002226839 0.005355863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417470 -0.005285228 0.009432862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004878433 0.005281122 0.005850217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362616 0.005665321 -0.009810833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001706329 0.008564506 -0.004924874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002422771 0.002966589 0.002431860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007832240 0.004648957 0.013647460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062300537 -0.024175610 0.037414978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044602078 0.019344246 0.001740183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016184275 0.008070529 -0.005869754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007599133 0.000674297 -0.002964530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009271947 0.002278685 -0.008641810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020400039 -0.010559612 0.000807215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002202810 0.003870467 -0.004986983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003408871 0.002972026 0.006167960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003588610 -0.000702315 -0.006773853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002899430 0.002680196 -0.005023416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003723275 0.000185863 -0.004219737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237423 -0.000823780 -0.000720069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754515 -0.001359535 0.002523248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449547 -0.001075371 0.002348741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000663524 0.000012526 0.000964711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202396 -0.005880836 -0.000875107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470439 -0.007725520 -0.008963527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002227973 -0.003841659 0.007181681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203889 0.007727404 0.000932804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157930 -0.000442090 -0.000618264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002955883 0.000354915 0.000597041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771439 -0.004742235 0.000108304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049416 0.004155055 -0.002508393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908371 -0.001974136 -0.004407150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001925426 -0.003308658 0.001120509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004777789 -0.001547672 -0.001253905</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071124105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014441969</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">-808.224224418853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245721744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021302891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245564583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245824875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245863738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245873338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245874027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245874031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224245874059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-808.224245874</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">8.042172132433e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.716532673740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687419980207e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V 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="220">-18.809353 -18.766220 -18.751030 -10.030968 -9.984976 -9.979153 -9.947224 -9.936080 -9.935695 -9.927359 -9.923280 -9.917335 -9.913093 -9.911220 -9.903631 -9.902062 -9.897937 -9.880854 -1.010042 -0.945415 -0.944346 -0.802665 -0.768074 -0.737465 -0.704511 -0.693541 -0.670536 -0.632919 -0.621686 -0.590358 -0.581344 -0.545418 -0.530770 -0.511333 -0.492503 -0.475417 -0.466281 -0.448801 -0.426533 -0.418127 -0.413263 -0.402791 -0.397977 -0.387871 -0.387392 -0.375768 -0.373230 -0.367202 -0.362719 -0.355397 -0.351197 -0.346343 -0.339046 -0.336418 -0.328490 -0.321040 -0.314451 -0.305057 -0.301063 -0.299275 -0.293271 -0.286417 -0.280445 -0.258544 -0.240988 -0.229095 -0.196908 -0.091927 -0.053555 -0.001215 0.030046 0.068150 0.071079 0.076383 0.081922 0.093004 0.099964 0.102615 0.111313 0.114799 0.121359 0.123185 0.126740 0.129657 0.134995 0.141990 0.143250 0.145552 0.151752 0.155709 0.163631 0.169624 0.172727 0.176031 0.181154 0.186442 0.192088 0.195232 0.199796 0.208309 0.210837 0.224109 0.226313 0.242091 0.243365 0.244203 0.249468 0.250859 0.265969 0.269979 0.277598 0.290467 0.294283 0.301156 0.309049 0.320631 0.338466 0.340154 0.342447 0.350382 0.352947 0.354759 0.364578 0.386397 0.389122 0.394495 0.406677 0.416218 0.420536 0.428810 0.435650 0.448596 0.452220 0.456743 0.471620 0.476876 0.482094 0.484860 0.494340 0.495653 0.503769 0.511344 0.515379 0.520531 0.554424 0.559549 0.582592 0.585982 0.605676 0.632632 0.644974 0.664583 0.693272 0.732993 0.756899 0.760770 0.769213 0.800599 0.812236 0.814576 0.837145 0.845267 0.860057 0.884840 0.890465 0.901540 0.911602 0.936431 0.949043 0.950996 0.970471 0.980928 0.984049 1.010809 1.025831 1.034201 1.076416 1.085455 1.100969 1.103876 1.105752 1.118898 1.125734 1.128707 1.160894 1.167718 1.182597 1.199846 1.215454 1.253319 1.267129 1.279468 1.304409 1.312658 1.351081 1.383579 1.465629 1.508480 1.585526 1.677148 1.720213 1.786154 22.358674 22.413114 22.483062 22.513648 22.563138 22.571357 22.602880 22.621915 22.644476 22.658658 22.673979 22.689828 22.701801 22.713564 22.721089 41.518271 41.558135 41.567912</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT5987.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T06:46:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C 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 H H</array>
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                     </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">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">18  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13245 0.85919 0.95373 0.91507 0.99163 1.19999 1.20762 0.19201 0.40112 0.39163 1.13253 0.85915 0.97571 0.86030 1.03393 1.17444 1.16028 0.28374 0.39522 0.34478 1.13254 0.85913 0.98032 0.84579 1.06818 1.15767 1.14902 0.23381 0.36789 0.40039 1.17430 0.81396 0.71777 0.67725 0.85525 0.86148 0.91471 0.04191 0.07207 0.17815 1.17430 0.81402 0.72330 0.57433 0.86320 0.88487 0.88294 -0.00163 0.08304 0.07797 1.17451 0.81386 0.74435 0.60102 0.73754 0.85498 0.93325 0.00145 0.10851 0.14817 1.17433 0.81396 0.71852 0.63957 0.85896 0.87920 0.88380 0.10082 0.06927 0.07993 1.17435 0.81410 0.72413 0.57280 0.88204 0.83371 0.88752 -0.00320 0.04430 0.10201 1.17430 0.81417 0.72253 0.64261 0.87488 0.86239 0.92030 0.10430 0.13927 0.23522 1.17428 0.81414 0.72023 0.65896 0.85690 0.90974 0.89594 0.07957 0.16122 0.15638 1.17428 0.81405 0.72242 0.61403 0.86780 0.88914 0.88233 0.05201 0.12686 0.10697 1.17456 0.81390 0.76801 0.38763 0.84255 0.83890 0.83501 -0.01827 -0.03643 -0.05393 1.17467 0.81382 0.79310 0.35667 0.79010 0.82726 0.83819 0.11042 0.10948 0.08340 1.17468 0.81385 0.80350 0.27841 0.82820 0.82546 0.77072 0.04699 0.15043 0.15218 1.17439 0.81400 0.75048 0.57234 0.86195 0.86740 0.89256 0.15695 0.21910 0.20254 1.17424 0.81426 0.72259 0.72791 0.86161 0.91386 0.93269 0.14305 0.22584 0.24899 1.17423 0.81432 0.72503 0.70311 0.92929 0.92882 0.85433 0.22019 0.22526 0.13976 1.17416 0.81428 0.72193 0.75029 0.91986 0.89296 0.93338 0.20463 0.17555 0.23316 0.51312 0.23429 0.51412 0.23189 0.51802 0.24601 0.50920 0.24529 0.51728 0.30093 0.51352 0.26726 0.51326 0.28788 0.51390 0.28994 0.51188 0.24916 0.50877 0.22952 0.51050 0.21224 0.51183 0.28427 0.51177 0.27984 0.50608 0.22437 0.50732 0.24497 0.50934 0.26903 0.51033 0.27126 0.50980 0.26015 0.50384 0.25901 0.50274 0.21391</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.244449 -0.220081 -0.194740 -0.306854 -0.076351 -0.117620 -0.218350 -0.031760 -0.489960 -0.427362 -0.249886 0.448083 0.102887 0.155582 -0.511705 -0.765047 -0.714339 -0.820201 0.252587 0.253989 0.235974 0.245510 0.181796 0.219222 0.198853 0.196164 0.238952 0.261705 0.277266 0.203905 0.208381 0.269552 0.247706 0.221628 0.218413 0.230047 0.237151 0.283352</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">-2.61696928e-01 6.33958951e-01 4.24437961e-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">-0.6652 1.6114 1.0788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.2235 -98.6498 -107.9014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6771 -13.3528 1.2808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.2986 16.2751 7.0235 7.6771 -13.3528 1.2808</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.4193 -33.2138 29.5283 -3.2461 27.4737 20.6479 7.1579 -8.5808 2.3829 4.5827</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3912.9167 -1620.2065 -706.7409 203.2129 -80.8232 81.9082 34.6199 40.9988 23.4041 -836.6941 -709.6092 -376.3996 9.1047 26.6430 44.3222</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">-808.2242459</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.758E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.345E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.3219205,12.1001182,5.2218023,5.70777,-9.9274934,0.952254</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2616969 0.633959 0.424438</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.99825012"
                        y3="-0.64906092"
                        z3="1.09960197">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011419 -0.000006810 0.000025561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004305 -0.000005591 -0.000002335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036465 -0.000017743 -0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004026 -0.000016850 -0.000011450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005938 -0.000014729 0.000006247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000428 0.000025243 -0.000011801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012034 -0.000002045 0.000033444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011968 0.000003705 -0.000004105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007522 0.000015403 -0.000001958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005496 0.000000075 -0.000015339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001876 0.000006309 -0.000025133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011624 -0.000002519 -0.000014326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009580 -0.000015766 -0.000010879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000047082 0.000043349 0.000027470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010466 -0.000000425 0.000009097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001494 -0.000008131 -0.000014309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001508 0.000005010 0.000012447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016789 -0.000001886 -0.000055740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005385 0.000006386 0.000002560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002784 -0.000002687 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002704 -0.000001554 -0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001974 0.000003522 -0.000006322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006632 0.000008454 -0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003695 -0.000007263 -0.000002705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002930 -0.000000082 -0.000000511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002798 -0.000004052 -0.000004669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005206 -0.000002824 -0.000007075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006133 -0.000000390 0.000005171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005393 -0.000002162 -0.000001872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001829 -0.000001888 -0.000005648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001203 0.000003538 -0.000011022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002580 0.000000084 -0.000010796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005786 -0.000006762 0.000009097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005045 -0.000002100 -0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000011310 -0.000001987 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000012783 -0.000002105 0.000023464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000244 0.000003449 0.000031602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000011093 0.000003825 0.000033839</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.19270835"
                        y3="-0.32841677"
                        z3="-1.48644164"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.15839998"
                        y3="-0.6199171"
                        z3="0.25418403"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.46927247"
                        y3="-0.8646386"
                        z3="0.94372563"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93063886"
                        y3="0.92989981"
                        z3="-0.41879422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.72506769"
                        y3="0.12193285"
                        z3="0.89003288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8445628"
                        y3="-0.16744369"
                        z3="0.63042226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98439294"
                        y3="1.38323123"
                        z3="0.7688786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18997205"
                        y3="2.28335019"
                        z3="-0.40276222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35258325"
                        y3="2.18967259"
                        z3="-0.40306722"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.47433324"
                        y3="1.07521785"
                        z3="-0.5134933"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3921472"
                        y3="-2.01499682"
                        z3="-0.07396841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.25204884"
                        y3="-0.74776801"
                        z3="-0.7529885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.02108537"
                        y3="-0.12319091"
                        z3="0.27364467"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3737673"
                        y3="-1.90178649"
                        z3="-1.02419824"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48120355"
                        y3="1.75905301"
                        z3="0.92076011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.05660219"
                        y3="1.16172567"
                        z3="-1.93583469"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.60799814"
                        y3="-3.12955906"
                        z3="0.03744578"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46956741"
                        y3="-1.2875184"
                        z3="1.96846368"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57936836"
                        y3="0.32453622"
                        z3="-1.27872801"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.64816686"
                        y3="0.81363331"
                        z3="1.75164923"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.57574083"
                        y3="-0.60742001"
                        z3="1.34237379"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47177471"
                        y3="1.68145225"
                        z3="1.7102019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.50723554"
                        y3="2.87090731"
                        z3="-1.2874909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.52483932"
                        y3="2.85510245"
                        z3="0.48934153"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.75098898"
                        y3="3.22238074"
                        z3="-0.35558592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.71217563"
                        y3="1.76984024"
                        z3="-1.36158595"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.78267019"
                        y3="1.97952858"
                        z3="0.05562349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.53469173"
                        y3="-2.57682385"
                        z3="-1.86848128"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.94410728"
                        y3="1.22795801"
                        z3="1.77421979"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.59444284"
                        y3="2.84470837"
                        z3="1.09647896"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.03773093"
                        y3="1.48885847"
                        z3="0.00727423"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.15930128"
                        y3="1.18272835"
                        z3="-1.90109843"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.75217314"
                        y3="0.28835321"
                        z3="-2.54012967"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.70380422"
                        y3="2.07521152"
                        z3="-2.4464486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.46209511"
                        y3="-3.88932445"
                        z3="-0.74840777"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.51957987"
                        y3="-3.62335352"
                        z3="1.02514435"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.64412353"
                        y3="-2.75106265"
                        z3="-0.00616287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.99825"
                        y3="-0.64906"
                        z3="1.0996"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.19271"
                        y3="-0.32842"
                        z3="-1.48644"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.1584"
                        y3="-0.61992"
                        z3="0.25418"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.46927"
                        y3="-0.86464"
                        z3="0.94373"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93064"
                        y3="0.9299"
                        z3="-0.41879"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.72507"
                        y3="0.12193"
                        z3="0.89003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84456"
                        y3="-0.16744"
                        z3="0.63042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98439"
                        y3="1.38323"
                        z3="0.76888"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18997"
                        y3="2.28335"
                        z3="-0.40276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35258"
                        y3="2.18967"
                        z3="-0.40307"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.47433"
                        y3="1.07522"
                        z3="-0.51349"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.39215"
                        y3="-2.0150"
                        z3="-0.07397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.25205"
                        y3="-0.74777"
                        z3="-0.75299"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.02108"
                        y3="-0.12319"
                        z3="0.27365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37377"
                        y3="-1.90179"
                        z3="-1.0242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4812"
                        y3="1.75905"
                        z3="0.92076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.0566"
                        y3="1.16173"
                        z3="-1.93584"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.6080"
                        y3="-3.12956"
                        z3="0.03745"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46957"
                        y3="-1.28752"
                        z3="1.96846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57937"
                        y3="0.32454"
                        z3="-1.27873"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.64817"
                        y3="0.81363"
                        z3="1.75165"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.57574"
                        y3="-0.60742"
                        z3="1.34237"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47178"
                        y3="1.68145"
                        z3="1.7102"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.50724"
                        y3="2.87091"
                        z3="-1.28749"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.52484"
                        y3="2.8551"
                        z3="0.48934"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.75099"
                        y3="3.22238"
                        z3="-0.35559"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.71218"
                        y3="1.76984"
                        z3="-1.36159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.78267"
                        y3="1.97953"
                        z3="0.05562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.53469"
                        y3="-2.57682"
                        z3="-1.86848"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.94411"
                        y3="1.22796"
                        z3="1.77422"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.59444"
                        y3="2.84471"
                        z3="1.09648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.03773"
                        y3="1.48886"
                        z3="0.00727"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1593"
                        y3="1.18273"
                        z3="-1.9011"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.75217"
                        y3="0.28835"
                        z3="-2.54013"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.7038"
                        y3="2.07521"
                        z3="-2.44645"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4621"
                        y3="-3.88932"
                        z3="-0.74841"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.51958"
                        y3="-3.62335"
                        z3="1.02514"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.64412"
                        y3="-2.75106"
                        z3="-0.00616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-16286.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=000183102-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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">0.000565 0.000126 0.096031 0.019655</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.689520e-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">1416.6712304138</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.99825"
                                 y3="-0.649061"
                                 z3="1.099602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.192708"
                                 y3="-0.328417"
                                 z3="-1.486442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.1584"
                                 y3="-0.619917"
                                 z3="0.254184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.469272"
                                 y3="-0.864639"
                                 z3="0.943726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.930639"
                                 y3="0.9299"
                                 z3="-0.418794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.725068"
                                 y3="0.121933"
                                 z3="0.890033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.844563"
                                 y3="-0.167444"
                                 z3="0.630422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.984393"
                                 y3="1.383231"
                                 z3="0.768879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.189972"
                                 y3="2.28335"
                                 z3="-0.402762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.352583"
                                 y3="2.189673"
                                 z3="-0.403067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.474333"
                                 y3="1.075218"
                                 z3="-0.513493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.392147"
                                 y3="-2.014997"
                                 z3="-0.073968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.252049"
                                 y3="-0.747768"
                                 z3="-0.752988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.021085"
                                 y3="-0.123191"
                                 z3="0.273645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.373767"
                                 y3="-1.901786"
                                 z3="-1.024198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.481204"
                                 y3="1.759053"
                                 z3="0.92076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.056602"
                                 y3="1.161726"
                                 z3="-1.935835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.607998"
                                 y3="-3.129559"
                                 z3="0.037446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.469567"
                                 y3="-1.287518"
                                 z3="1.968464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.579368"
                                 y3="0.324536"
                                 z3="-1.278728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.648167"
                                 y3="0.813633"
                                 z3="1.751649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.575741"
                                 y3="-0.60742"
                                 z3="1.342374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.471775"
                                 y3="1.681452"
                                 z3="1.710202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.507236"
                                 y3="2.870907"
                                 z3="-1.287491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.524839"
                                 y3="2.855102"
                                 z3="0.489342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.750989"
                                 y3="3.222381"
                                 z3="-0.355586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.712176"
                                 y3="1.76984"
                                 z3="-1.361586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.78267"
                                 y3="1.979529"
                                 z3="0.055623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.534692"
                                 y3="-2.576824"
                                 z3="-1.868481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.944107"
                                 y3="1.227958"
                                 z3="1.77422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.594443"
                                 y3="2.844708"
                                 z3="1.096479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.037731"
                                 y3="1.488858"
                                 z3="0.007274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.159301"
                                 y3="1.182728"
                                 z3="-1.901098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.752173"
                                 y3="0.288353"
                                 z3="-2.54013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.703804"
                                 y3="2.075212"
                                 z3="-2.446449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.462095"
                                 y3="-3.889324"
                                 z3="-0.748408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.51958"
                                 y3="-3.623354"
                                 z3="1.025144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.644124"
                                 y3="-2.751063"
                                 z3="-0.006163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.808311 0.000000 2.319877 7.559996 0.000000 2.481821 3.689221 4.685158 0.000000 2.436891 4.441309 3.643250 2.652656 0.000000 1.503111 4.604282 3.569652 1.550050 1.551805 0.000000 3.901192 2.514860 6.031737 1.573425 3.163347 2.598873 0.000000 4.483418 3.078350 6.481622 2.716447 3.180171 2.991108 1.563111 0.000000 3.758457 4.408879 4.960742 3.486756 1.542942 2.574756 3.348611 2.628844 0.000000 4.641606 3.301596 6.220668 3.452957 2.607753 3.203793 2.620333 1.556596 1.545397 0.000000 2.408707 5.918798 2.509759 3.814622 1.553408 2.436917 4.637414 4.649687 2.586532 3.987416 0.000000 2.992832 3.561289 4.770892 1.537847 3.246704 2.596909 2.453391 3.846244 4.350029 4.325505 4.237844 0.000000 4.637550 1.264377 6.490347 2.463898 3.613275 3.509861 1.554556 2.632276 3.908171 3.091932 5.071422 2.350781 0.000000 1.415958 6.461521 1.241209 3.630612 2.440991 2.389919 4.878912 5.250655 3.776793 4.993621 1.534506 3.917897 5.408328 0.000000 4.177361 2.449021 5.820852 2.401356 3.700709 3.487811 2.442818 3.792008 4.510746 4.138392 4.891957 1.370887 1.475362 4.915539 0.000000 5.987939 3.199278 8.029158 3.994499 4.684683 4.513738 2.544461 1.550727 3.937529 2.543419 6.163857 4.977470 3.255212 6.800100 4.650365 0.000000 3.689571 6.440214 3.030576 4.982952 2.621998 3.808248 5.689797 5.725048 3.438884 4.779850 1.539343 5.044996 5.764293 2.556184 5.462999 7.159598 0.000000 3.035432 4.961250 4.353232 2.666780 4.097738 3.363452 3.891118 5.255546 5.446844 5.686137 4.633238 1.501650 3.804942 3.862257 2.561622 6.434310 5.320209 0.000000 2.693078 4.502416 4.980213 1.108564 3.546339 2.139327 2.221607 3.296453 4.336912 4.300550 4.517652 2.169504 3.297707 4.051262 3.186052 4.410129 5.803121 2.878036 0.000000 2.935570 3.833804 4.006405 2.730034 1.108758 2.183071 3.124474 3.447666 2.180802 2.824527 2.177154 2.805121 3.072973 2.927850 2.972546 4.835683 2.696176 3.696472 3.774022 0.000000 2.094603 5.151877 4.076666 2.172097 2.191833 1.107585 2.904026 2.867168 2.647923 3.246427 2.921331 3.523674 4.137926 2.948368 4.378018 4.316932 4.418061 4.299868 2.389806 3.070364 0.000000 4.580619 2.908727 6.821508 2.159234 4.214234 3.410558 1.111340 2.154363 4.364770 3.516591 5.637265 2.958949 2.124857 5.718489 2.953098 2.568621 6.752764 4.266171 2.300107 4.206356 3.546897 0.000000 4.224358 4.149665 6.254211 2.841668 3.296824 2.816185 2.173318 1.112565 2.754687 2.176787 4.569913 4.244125 3.546441 5.050369 4.508452 2.160335 5.836943 5.501763 3.144186 3.870673 2.291066 2.567679 0.000000 4.506829 4.895390 5.281440 4.459395 2.168274 3.513676 4.294290 3.556691 1.108434 2.169150 2.773633 5.114058 4.581938 4.209656 5.136740 4.692573 3.137024 6.145828 5.371023 2.547408 3.672684 5.340383 3.783841 0.000000 3.850002 5.278131 5.033271 3.877008 2.166977 2.769631 3.843144 2.922463 1.111254 2.182637 2.823861 4.987589 4.715418 3.892043 5.340739 4.175623 3.893434 6.002274 4.509761 3.087525 2.403378 4.725497 2.618095 1.776990 0.000000 5.582332 3.995692 7.075023 4.476019 3.528540 4.158750 3.531555 2.168265 2.156695 1.107911 4.742214 5.418107 4.021327 5.861866 5.181354 2.600775 5.464103 6.787226 5.232823 3.831483 3.999807 4.269738 2.592278 2.468109 2.455237 0.000000 5.067128 2.571040 6.541048 3.714802 2.928963 3.704800 2.781850 2.182304 2.191165 1.106492 4.327657 4.210158 2.645790 5.353626 3.702592 2.887677 4.841571 5.598626 4.688363 2.710524 4.022161 3.702500 3.082448 2.478634 3.099672 1.767319 0.000000 2.935080 6.588605 2.947741 4.410572 2.181012 2.894932 5.133339 4.856871 2.650379 4.165918 1.112090 5.104164 5.782767 2.127394 5.788488 6.327179 2.170195 5.552685 4.990952 3.061704 2.965117 6.087742 4.574580 2.788568 2.460191 4.718881 4.717636 0.000000 5.000747 2.819629 6.383298 3.460521 4.525104 4.472047 3.485061 4.779114 5.361351 4.990000 5.589784 2.200304 2.259286 5.600368 1.092880 5.510772 5.921256 2.920478 4.185564 3.637987 5.418986 3.907931 5.562719 5.846776 6.269515 5.997201 4.379718 6.565222 0.000000 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6.519359 3.733599 5.080045 7.686711 6.708147 4.069894 4.660510 6.440522 5.925371 2.521659 6.823258 8.898046 8.477511 8.421813 0.000000 3.833379 6.068960 3.257395 4.883068 2.868734 3.987840 5.602690 5.880762 3.887574 5.003107 2.191714 4.612388 5.413840 2.856398 4.911022 7.279815 1.104821 4.787850 5.761111 2.512673 4.808547 6.653038 6.152055 3.643958 4.552682 5.801657 4.849142 3.098216 5.199766 8.021012 7.748510 7.350733 1.785575 0.000000 4.527024 6.439557 4.083257 5.495855 2.926985 4.343133 5.931634 5.726811 3.246433 4.543433 2.188370 5.651848 5.949580 3.511774 5.870766 7.049282 1.104378 6.136104 6.392941 2.990262 4.841617 7.030312 5.904935 2.607916 3.738313 5.053008 4.557528 2.505143 6.319837 7.920013 7.267213 7.198115 1.792319 1.789967 0.000000 4.034132 5.155806 5.035562 3.588799 4.853153 4.340948 4.590668 6.007271 6.188330 6.353465 5.361993 2.167418 4.151623 4.666560 2.719698 7.088010 5.801255 1.102768 3.875407 4.248718 5.329420 4.936670 6.388909 6.781841 6.857350 7.458445 6.093405 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.969621"
                                 y3="0.57069"
                                 z3="-1.212749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.128292"
                                 y3="0.656594"
                                 z3="1.569407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.142165"
                                 y3="0.254086"
                                 z3="-0.463321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.451402"
                                 y3="1.043406"
                                 z3="-0.939576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.788421"
                                 y3="-0.974105"
                                 z3="0.255861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.626977"
                                 y3="-0.068702"
                                 z3="-0.994051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.883513"
                                 y3="0.481889"
                                 z3="-0.608786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.199807"
                                 y3="-1.032721"
                                 z3="-0.83067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.098251"
                                 y3="-2.235274"
                                 z3="0.193122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.619804"
                                 y3="-1.974481"
                                 z3="0.264628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.308784"
                                 y3="-1.292168"
                                 z3="0.276076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.21024"
                                 y3="2.112973"
                                 z3="0.138775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.173859"
                                 y3="1.015903"
                                 z3="0.822008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.956709"
                                 y3="-0.113738"
                                 z3="-0.462981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.163504"
                                 y3="2.048359"
                                 z3="1.121854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.733618"
                                 y3="-1.233231"
                                 z3="-0.94008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.928658"
                                 y3="-1.529861"
                                 z3="1.664901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.902978"
                                 y3="3.116831"
                                 z3="0.049506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.44157"
                                 y3="1.526742"
                                 z3="-1.937175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.53784"
                                 y3="-0.388795"
                                 z3="1.163585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.44266"
                                 y3="-0.692966"
                                 z3="-1.890192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.58639"
                                 y3="1.042266"
                                 z3="-1.262252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.75776"
                                 y3="-1.325806"
                                 z3="-1.808677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.183359"
                                 y3="-2.907773"
                                 z3="1.028027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.138618"
                                 y3="-2.783451"
                                 z3="-0.744045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.132027"
                                 y3="-2.952729"
                                 z3="0.174489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.895732"
                                 y3="-1.578466"
                                 z3="1.260299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.493955"
                                 y3="-2.187489"
                                 z3="-0.357055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.21786"
                                 y3="2.683053"
                                 z3="2.009883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.165022"
                                 y3="-0.602845"
                                 z3="-1.740854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.973134"
                                 y3="-2.287065"
                                 z3="-1.173349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.223391"
                                 y3="-0.96144"
                                 z3="0.010413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.020212"
                                 y3="-1.668542"
                                 z3="1.582015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.745195"
                                 y3="-0.667848"
                                 z3="2.331162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.495085"
                                 y3="-2.429518"
                                 z3="2.136369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.870859"
                                 y3="3.837583"
                                 z3="0.883521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.834511"
                                 y3="3.677809"
                                 z3="-0.903286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.891483"
                                 y3="2.625846"
                                 z3="0.026913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6571781 0.3392809 0.2758531</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= 11026 NPrTT= 55716 LenC2= 10302 LenP2D= 34188.</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= 220 RedAO= T EigKep= 1.32D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38.</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">-807.811693652600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.936159004019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124465351419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.975565572408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039406568389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.543196721724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.432368850684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.196147362938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652950641214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.219945529672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023798166734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.223761131787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003815602116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224158964701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397832913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224195783758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036819058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224203452839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007669081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224392196412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188743572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393585135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001388723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393419183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393661397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393688566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393690402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393690717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393690751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.224393690748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-808.224393691</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">8.042165317952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.716532182847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687420026948e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   402653184 MDV=   106986146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986146 LenY=   106937305</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=  24310 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652580 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=300908126.</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= 24310 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.04D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.06D-01 3.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.49D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.49D-08 1.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D-12 5.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.06D-16 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 117 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 160.35 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">195.803 13.653 151.605 -4.717 -1.376 133.652</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.733 38.511 242.954 -45.557 -12.000 265.445</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">PT3285S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T07:00:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80937 -18.76621 -18.75103 -10.03097 -9.98497 -9.97918 -9.94722 -9.93605 -9.93570 -9.92738 -9.92327 -9.91734 -9.91308 -9.91125 -9.90363 -9.90206 -9.89795 -9.88086 -1.01005 -0.94542 -0.94434 -0.80266 -0.76808 -0.73746 -0.70451 -0.69354 -0.67053 -0.63292 -0.62168 -0.59036 -0.58134 -0.54542 -0.53076 -0.51133 -0.49250 -0.47541 -0.46629 -0.44881 -0.42653 -0.41813 -0.41327 -0.40279 -0.39798 -0.38787 -0.38739 -0.37577 -0.37323 -0.36720 -0.36272 -0.35540 -0.35119 -0.34634 -0.33904 -0.33641 -0.32849 -0.32104 -0.31445 -0.30506 -0.30106 -0.29927 -0.29327 -0.28641 -0.28044 -0.25855 -0.24098 -0.22909 -0.19691</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.09192 -0.05356 -0.00121 0.03000 0.06814 0.07106 0.07636 0.08192 0.09298 0.09997 0.10262 0.11133 0.11479 0.12135 0.12318 0.12673 0.12966 0.13499 0.14199 0.14325 0.14555 0.15175 0.15571 0.16363 0.16961 0.17272 0.17603 0.18115 0.18644 0.19210 0.19523 0.19979 0.20829 0.21084 0.22408 0.22632 0.24209 0.24336 0.24419 0.24947 0.25085 0.26597 0.26998 0.27759 0.29045 0.29424 0.30116 0.30905 0.32064 0.33846 0.34015 0.34242 0.35035 0.35293 0.35474 0.36456 0.38639 0.38911 0.39447 0.40667 0.41622 0.42050 0.42879 0.43561 0.44859 0.45219 0.45672 0.47159 0.47685 0.48208 0.48479 0.49432 0.49560 0.50375 0.51134 0.51537 0.52051 0.55441 0.55958 0.58257 0.58593 0.60566 0.63260 0.64497 0.66457 0.69328 0.73300 0.75690 0.76077 0.76920 0.80061 0.81223 0.81458 0.83712 0.84526 0.86003 0.88481 0.89049 0.90154 0.91161 0.93642 0.94904 0.95100 0.97048 0.98092 0.98404 1.01082 1.02584 1.03418 1.07641 1.08545 1.10097 1.10387 1.10574 1.11889 1.12573 1.12870 1.16090 1.16771 1.18259 1.19981 1.21544 1.25331 1.26713 1.27945 1.30440 1.31265 1.35107 1.38358 1.46562 1.50847 1.58552 1.67712 1.72022 1.78611 22.35868 22.41311 22.48305 22.51365 22.56313 22.57135 22.60287 22.62192 22.64448 22.65867 22.67398 22.68982 22.70179 22.71357 22.72109 41.51827 41.55813 41.56791</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.244267 -0.220015 -0.194755 -0.306253 -0.076935 -0.118237 -0.218585 -0.031735 -0.489729 -0.427500 -0.249561 0.448078 0.102936 0.155473 -0.511819 -0.765058 -0.714354 -0.820284 0.252461 0.254166 0.236116 0.245566 0.181749 0.219241 0.198883 0.196200 0.239034 0.261674 0.277289 0.203927 0.208389 0.269595 0.247694 0.221620 0.218411 0.230044 0.237146 0.283393</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.244267 -0.220015 -0.194755 -0.053792 0.177232 0.117879 0.026981 0.150014 -0.071605 0.007734 0.012113 0.448078 0.102936 0.155473 -0.234530 -0.083147 -0.026629 -0.069700</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.45309026e-01 -5.74332490e-01 -4.49043984e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95802695e+02 1.36531164e+01 1.51604879e+02 -4.71659375e+00 -1.37593526e+00 1.33651855e+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">-7.3856 -0.0004 0.0002 0.0004 13.5426 15.9414 34.1989 54.2888 78.6645</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">33.9598 54.2727 78.6197 108.6913 115.8457 163.7595 174.9991 181.2798 193.7585 213.9895 219.8541 237.6853 258.5934 268.2877 279.9440 299.7684 321.3527 358.4474 414.4590 430.8256 461.9682 473.2012 487.6054 493.9589 568.4500 576.8401 626.6990 634.2397 673.7500 692.9650 714.3505 748.0555 794.0667 809.7957 827.3781 858.9429 878.3334 912.5860 924.3703 933.6604 940.0522 988.4154 1000.1216 1013.9386 1019.8340 1033.1413 1041.8789 1062.0812 1070.1612 1083.1072 1109.4688 1126.3250 1133.1045 1141.5606 1149.7315 1154.7533 1172.1355 1190.0687 1216.5338 1221.1431 1241.0707 1253.7666 1269.7170 1278.3405 1291.0431 1294.5472 1306.1628 1311.7761 1325.1928 1329.7276 1337.2991 1353.7317 1364.5802 1372.9802 1388.5319 1394.8953 1401.0036 1445.4655 1459.8811 1464.9033 1472.1730 1473.0817 1476.6868 1477.1090 1492.7815 1616.2615 1625.7039 1699.5487 2940.1515 2951.8149 2953.9753 2959.2026 2976.3238 2979.3512 2983.2819 2986.6329 2989.9122 2991.0257 3002.7616 3018.8933 3046.6489 3058.9645 3065.5875 3087.0759 3095.4236 3097.5221 3098.9063 3177.8670</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.4543 3.6602 5.1179 1.2415 3.4296 3.6463 2.5339 3.5655 1.1286 2.5148 1.9900 1.8243 5.1588 3.4344 2.4142 3.4666 2.4283 4.0719 3.2803 3.2740 3.9166 3.6171 3.0387 3.7355 5.6938 4.0972 4.0134 4.3140 4.1073 3.8804 3.9338 3.1580 3.3932 2.4811 2.2732 1.7858 1.6426 1.9047 2.5654 1.7548 4.5151 1.7212 1.6321 2.4047 1.9249 2.1380 1.8291 2.4882 2.1836 2.1161 1.6947 1.9810 2.6851 2.0528 2.2926 1.6902 2.1125 2.0385 1.5422 1.4169 1.5171 1.3131 1.4136 1.3113 1.8865 1.5229 1.3542 1.3862 1.4217 1.4646 1.5154 1.5232 1.4802 1.5206 1.2042 1.2008 1.2422 1.0506 1.0863 1.0845 1.0501 1.0463 1.0528 1.0758 1.0576 9.7752 6.4404 12.3630 1.0822 1.0686 1.0754 1.0818 1.0374 1.0424 1.0753 1.0712 1.0705 1.0453 1.0867 1.0972 1.1000 1.0913 1.0987 1.1004 1.0995 1.0999 1.1009 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0037 0.0064 0.0186 0.0086 0.0271 0.0576 0.0457 0.0690 0.0250 0.0678 0.0567 0.0607 0.2033 0.1456 0.1115 0.1835 0.1477 0.3082 0.3320 0.3580 0.4925 0.4772 0.4257 0.5370 1.0840 0.8033 0.9287 1.0224 1.0985 1.0979 1.1827 1.0412 1.2606 0.9586 0.9169 0.7763 0.7466 0.9346 1.2915 0.9013 2.3508 0.9907 0.9618 1.4566 1.1796 1.3445 1.1698 1.6537 1.4734 1.4626 1.2290 1.4807 2.0312 1.5761 1.7856 1.3279 1.7100 1.7010 1.3447 1.2448 1.3768 1.2162 1.3427 1.2626 1.8526 1.5037 1.3612 1.4054 1.4710 1.5258 1.5967 1.6446 1.6240 1.6888 1.3679 1.3766 1.4365 1.2933 1.3640 1.3711 1.3409 1.3377 1.3526 1.3829 1.3886 15.0453 10.0287 21.0399 5.5121 5.4857 5.5290 5.5815 5.4143 5.4517 5.6387 5.6297 5.6382 5.5097 5.7732 5.8915 6.0156 6.0166 6.0834 6.1786 6.2072 6.2177 6.2290 6.5302</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">3.7059 3.2801 2.9302 0.1371 0.0947 3.3879 0.1534 1.0376 0.2355 3.1445 2.9729 1.4139 2.5987 0.8561 2.5267 1.7956 0.5136 1.8537 6.7189 1.0575 2.3520 6.5857 1.6919 2.6750 1.5855 4.2000 1.0254 9.1996 8.3638 3.6111 4.5518 3.4240 10.8613 1.4881 4.6166 4.9509 35.0785 5.6473 2.6868 27.9346 118.7808 15.5040 17.7854 53.2223 10.6458 18.6325 3.5869 1.9585 13.5381 27.4806 5.6836 69.7400 22.0026 23.8771 8.3781 1.6375 8.7837 30.6255 0.1450 10.0500 4.2106 2.6672 13.0373 9.1880 20.4120 19.6287 2.5809 6.1699 1.0012 2.4688 2.6922 2.0780 1.2116 6.9566 26.9099 18.4370 35.6168 12.7001 33.9349 4.8256 6.6912 21.3936 5.4489 20.4772 14.8926 270.9227 22.8924 317.1238 27.8876 12.6853 24.2188 7.2908 40.3522 5.6051 28.5794 7.9048 41.5176 12.1142 34.7360 42.3245 32.6994 10.0437 46.6140 26.7949 12.9295 16.3518 14.2569 4.6387</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 6 6 6 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 1 1</array>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03154 0.01628 0.01324</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.65718 0.33928 0.27585</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.319049</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.336157</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.337101</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.275033</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-807.905344</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-807.888237</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-807.887293</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-807.949361</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">210.941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">67.513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.633</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.924</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">209.164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">61.552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">55.281</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.655</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.925</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.292</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.506</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.381</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.315</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.192</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.009</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.820</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.671</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.418</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.558</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.129</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.439</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.911</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.403</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.334</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.760</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.310</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.729</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.278</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.690</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.263</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.673</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.100</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.081</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.491</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.176231e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.246083</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.618330</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.327771e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.515571</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.700072</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.153640e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.186504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.850121</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.349952e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.544009</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.068137</scalar>
                     </list>
                  </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">-0.8777 -1.4598 -1.1414</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0504</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.3374 -97.6934 -108.7183</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0101 14.4048 0.6259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.4210 17.2230 6.1980 -4.0101 14.4048 0.6259</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.8096 11.1428 -6.6238 8.8802 -29.4703 -9.7834 12.4175 0.3353 4.0012 8.6197</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3941.1529 -1605.3476 -696.1981 -49.3151 148.9956 17.9159 9.7328 11.7694 0.9793 -821.2697 -724.4122 -367.7035 -10.4511 -4.0893 -7.0461</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-808.2243937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.463E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.256E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3190493</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3361566</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2612893 0.6341894 0.4245802</array>
                  <array dataType="xsd:double"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,17,10,9,15,8,12,11,5,13,7,4,6,14,2,3,1/CRV:6.3,8.3,11.3,15.3,16.1,17.1/rA:38OO1O1CCCCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s7;s5;s8s9;s5;s4;s2s7;s1s3s11;s12s13;s8;s11;s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
