<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6009"
                        y3="-0.3145"
                        z3="1.6681"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4908"
                        y3="-2.2960"
                        z3="-0.1908"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9400"
                        y3="1.1559"
                        z3="-0.3794"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5954"
                        y3="1.0482"
                        z3="0.3711"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5239"
                        y3="0.3265"
                        z3="-0.3953"/>
                  <atom elementType="C" id="a6" x3="1.8423" y3="0.2953" z3="0.3975"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9776"
                        y3="-0.4755"
                        z3="-0.3165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5334"
                        y3="-0.1935"
                        z3="-0.8208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9763"
                        y3="1.9349"
                        z3="0.4376"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3351"
                        y3="0.1947"
                        z3="-1.6499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2381"
                        y3="-0.5988"
                        z3="0.5416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9820"
                        y3="-1.0773"
                        z3="0.3368"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7523"
                        y3="1.7317"
                        z3="-1.2960"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7631"
                        y3="0.5507"
                        z3="1.3338"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.2520"
                        y3="2.0633"
                        z3="0.6105"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.2147"
                        y3="-0.7058"
                        z3="-0.5931"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6646"
                        y3="0.8253"
                        z3="-1.3593"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1681"
                        y3="1.3230"
                        z3="0.5978"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6328"
                        y3="-1.4973"
                        z3="-0.5232"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8266"
                        y3="-0.7388"
                        z3="-1.4566"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3997"
                        y3="-0.0103"
                        z3="-1.4712"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9410"
                        y3="1.9751"
                        z3="-0.0787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6390"
                        y3="2.9667"
                        z3="0.5865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1290"
                        y3="1.4992"
                        z3="1.4300"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5974"
                        y3="1.2484"
                        z3="-1.5072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.1910"
                        y3="-0.3048"
                        z3="-2.1172"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5077"
                        y3="0.1381"
                        z3="-2.3631"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6301"
                        y3="0.3880"
                        z3="0.8106"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0244"
                        y3="-1.1413"
                        z3="0.0058"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0357"
                        y3="-1.1470"
                        z3="1.4673"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1572"
                        y3="-1.3177"
                        z3="1.0136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7864"
                        y3="-0.6164"
                        z3="0.9153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3060"
                        y3="-1.2272"
                        z3="1.5071"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7669"
                        y3="-2.7328"
                        z3="-0.6712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/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-22189.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=000103732.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">6 33 12 34 4 8 9 13 5 14 15 6 16 17 7 18 10 11 19 12 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4299 0.9726 1.4221 0.9724 1.5436 1.5388 1.5324 1.0986 1.5366 1.0965 1.098 1.5387 1.0956 1.0945 1.5469 1.0966 1.5346 1.5298 1.098 1.5239 1.096 1.0987 1.0949 1.0957 1.0945 1.0952 1.0956 1.0938 1.0954 1.0953 1.0947 1.0937 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 12 4 4 4 8 8 9 3 3 3 5 5 14 4 4 4 6 6 16 1 1 1 5 5 7 6 6 6 10 10 11 3 3 3 12 12 20 3 3 3 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 2 8 8 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">33 34 8 9 13 9 13 13 5 14 15 14 15 15 6 16 17 16 17 17 5 7 18 7 18 18 10 11 19 11 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">107.7163 107.5702 114.4683 111.4272 107.0609 109.7513 106.629 107.0932 115.1372 108.9828 108.2956 109.6456 108.3694 106.0124 112.1279 109.0874 108.5964 108.4043 110.6648 107.8586 108.7738 108.7571 106.7105 113.6486 109.2493 109.4666 110.758 112.7044 108.6702 109.3068 108.421 106.8171 113.8406 110.7339 109.1267 109.9962 108.3172 104.362 111.2905 110.0585 112.0482 107.5019 108.6169 107.1328 111.2702 110.7001 111.5756 107.8847 108.4156 106.8117 111.1008 110.9182 111.2434 108.0253 108.0376 107.3589 108.6927 108.1212 107.1261 112.058 111.9757 108.6778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">33 33 33 34 34 34 8 8 8 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 5 5 5 18 18 18 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 3 3 3 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 6 6 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">5 7 18 8 31 32 5 14 15 5 14 15 5 14 15 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 6 16 17 6 16 17 6 16 17 1 7 18 1 7 18 1 7 18 10 11 19 10 11 19 10 11 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 31 32 2 31 32 2 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">61.9581 -62.2959 179.7076 61.5185 -60.3434 -177.3076 56.8997 -66.7518 178.3519 -177.8299 58.5185 -56.3777 -61.0397 175.3088 60.4125 67.3372 -57.2059 -171.5366 -58.8091 176.6478 62.3171 -174.478 60.9788 -53.3518 -177.6965 63.2323 -55.861 -49.8413 -168.9125 71.9942 65.5329 -53.5383 -172.6315 178.3001 -61.61 55.7007 -58.3996 61.6902 179.0009 56.8879 176.9778 -65.7115 56.2622 177.5684 -59.8658 -64.2246 57.0816 179.6475 177.6813 -61.0125 61.5533 -176.4553 -53.6447 64.5467 62.2291 -174.9603 -56.7688 -60.2169 62.5937 -179.2149 55.5963 175.5561 -65.6339 -69.1644 50.7954 169.6053 174.7447 -65.2955 53.5145 -59.3646 -179.535 61.04 64.2541 -55.9163 -175.3413 -178.6377 61.1918 -58.2332 -179.1568 -59.7257 62.6944 -54.2188 65.2123 -172.3676 59.2667 178.6978 -58.8821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 6786 NPrTT= 33214 LenC2= 6304 LenP2D= 20905.</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= 164 RedAO= T EigKep= 1.54D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 9 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00114 0.00234 0.00254 0.00271 0.00317 0.00334 0.00351 0.00433 0.00450 0.00817 0.01298 0.03242 0.03259 0.03364 0.03438 0.03563 0.03843 0.04661 0.04712 0.04736 0.04758 0.04848 0.04917 0.05033 0.05183 0.05373 0.05403 0.05458 0.05512 0.05519 0.05587 0.05627 0.05770 0.07897 0.08315 0.08642 0.08820 0.11743 0.12246 0.12467 0.12492 0.13875 0.15350 0.15942 0.16000 0.16000 0.16000 0.16001 0.16007 0.16019 0.16034 0.16088 0.16338 0.16933 0.17244 0.17419 0.17660 0.18259 0.21638 0.22012 0.22693 0.23440 0.23773 0.28147 0.28424 0.28648 0.28926 0.29225 0.29522 0.29721 0.30002 0.30203 0.33648 0.33893 0.33904 0.33943 0.33956 0.34087 0.34134 0.34148 0.34173 0.34189 0.34209 0.34238 0.34261 0.34312 0.34321 0.34332 0.34480 0.34514 0.34769 0.35608 0.37288 0.42795 0.51930 0.52882</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.04407258D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165537 0.00000221 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000200 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">2.80923 1.87598 2.78856 1.87273 2.93680 2.94364 2.92754 2.10149 2.91988 2.09146 2.09770 2.91918 2.10047 2.09311 2.93934 2.09319 2.92717 2.92420 2.10548 2.91062 2.09953 2.09367 2.09016 2.08985 2.09020 2.09289 2.08900 2.08693 2.09240 2.08942 2.08484 2.09919 2.08205 1.88016 1.89553 1.98684 1.92573 1.87305 1.94768 1.85116 1.87271 2.00010 1.92831 1.88580 1.90968 1.88886 1.84402 1.96843 1.93325 1.89919 1.89317 1.90683 1.85972 1.91848 1.92416 1.79362 2.00109 1.91215 1.90283 1.96187 1.92655 1.87025 1.92496 1.88576 1.89192 2.01215 1.90986 1.90145 1.89631 1.88025 1.85756 1.94267 1.93243 1.94820 1.88319 1.88204 1.87234 1.93245 1.92254 1.96590 1.87562 1.88647 1.87770 1.92701 1.93649 1.93680 1.88112 1.88084 1.89977 1.95391 1.92352 1.81328 1.93782 1.94129 1.88940 1.11609 -1.10646 -3.13265 0.97285 -1.19310 3.06936 1.04581 -1.12094 -3.13035 -3.03199 1.08445 -0.92495 -0.99696 3.11948 1.11007 1.04582 -1.09738 -3.12174 -1.14801 2.99197 0.96762 3.10124 0.95804 -1.06632 -3.11796 1.07056 -1.01407 -0.89080 -2.98546 1.21310 1.12999 -0.96468 -3.04930 3.07909 -1.07850 0.96033 -1.02748 1.09811 3.13694 0.97375 3.09934 -1.14501 1.01103 -3.09322 -0.94761 -1.13705 1.04188 -3.09569 3.12546 -0.97880 1.16682 3.13919 -0.98678 1.07003 0.96325 3.12047 -1.10590 -1.18737 0.96984 3.02666 0.94802 3.02020 -1.16659 -1.21008 0.86211 2.95850 3.00803 -1.20297 0.89343 -1.20359 2.99513 0.88071 0.97485 -1.10961 3.05915 3.03614 0.95168 -1.16275 3.04418 -1.08108 1.02415 -1.08860 1.06933 -3.10863 0.91711 3.07504 -1.10292</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00002 0.00004 0.00000 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">-0.00006 0.00007 -0.00007 0.00008 0.00004 -0.00006 -0.00005 0.00003 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00009 -0.00017 0.00003 -0.00007 0.00003 -0.00009 0.00008 0.00004 0.00007 0.00007 -0.00002 -0.00005 -0.00008 0.00001 -0.00001 0.00005 0.00011 -0.00014 0.00003 -0.00004 -0.00003 0.00002 -0.00003 0.00013 -0.00001 -0.00010 0.00001 -0.00003 -0.00008 -0.00003 0.00007 0.00007 -0.00013 -0.00009 0.00002 -0.00006 0.00014 0.00014 0.00003 -0.00008 -0.00008 0.00008 -0.00005 0.00010 -0.00009 -0.00008 0.00007 0.00001 0.00002 0.00008 -0.00013 0.00005 0.00006 0.00003 -0.00020 0.00019 0.00003 0.00006 -0.00007 -0.00006 0.00002 0.00001 0.00015 0.00000 0.00012 -0.00168 -0.00168 -0.00168 0.00043 0.00038 0.00035 0.00028 0.00023 0.00019 0.00030 0.00025 0.00021 -0.00149 -0.00126 -0.00139 -0.00135 -0.00111 -0.00124 -0.00139 -0.00116 -0.00129 -0.00031 -0.00037 -0.00039 -0.00039 -0.00046 -0.00048 -0.00032 -0.00039 -0.00041 0.00059 0.00044 0.00049 0.00070 0.00055 0.00059 0.00064 0.00049 0.00053 0.00043 0.00054 0.00049 0.00048 0.00058 0.00053 0.00058 0.00069 0.00064 -0.00002 -0.00007 -0.00006 -0.00009 -0.00015 -0.00013 -0.00009 -0.00015 -0.00013 -0.00003 -0.00013 -0.00003 0.00003 -0.00007 0.00003 -0.00008 -0.00018 -0.00008 0.00008 0.00010 -0.00022 0.00005 0.00007 -0.00025 0.00016 0.00017 -0.00014 -0.00019 -0.00012 -0.00014 -0.00043 -0.00037 -0.00039 -0.00023 -0.00017 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00003 0.00003 0.00004 0.00004 0.00000 0.00006 0.00007 -0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00004 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00003 0.00007 0.00006 0.00004 -0.00001 -0.00013 0.00009 -0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00006 0.00007 -0.00004 -0.00006 0.00002 0.00011 0.00001 -0.00002 -0.00007 -0.00009 -0.00003 0.00002 0.00001 0.00002 0.00007 0.00002 -0.00006 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00006 0.00005 0.00001 0.00007 -0.00008 0.00003 -0.00007 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00006 0.00005 -0.00001 -0.00009 0.00012 -0.00013 0.00010 0.00003 0.00006 0.00013 0.00006 -0.00088 -0.00063 -0.00069 -0.00117 -0.00111 -0.00105 -0.00102 -0.00095 -0.00090 -0.00108 -0.00101 -0.00096 -0.00090 -0.00080 -0.00086 -0.00100 -0.00091 -0.00096 -0.00105 -0.00095 -0.00101 -0.00058 -0.00066 -0.00072 -0.00046 -0.00054 -0.00059 -0.00044 -0.00052 -0.00057 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 -0.00007 -0.00010 -0.00011 -0.00012 -0.00034 -0.00044 -0.00032 -0.00034 -0.00044 -0.00032 -0.00025 -0.00036 -0.00024 -0.00021 -0.00025 -0.00023 -0.00008 -0.00012 -0.00010 -0.00017 -0.00021 -0.00019 0.00023 0.00020 0.00025 0.00030 0.00027 0.00032 0.00026 0.00024 0.00029 0.00009 0.00011 0.00001 0.00006 0.00009 -0.00001 0.00007 0.00010 0.00000 0.00057 0.00035 0.00036 0.00051 0.00028 0.00030 0.00057 0.00035 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00009 0.00009 -0.00003 0.00012 0.00004 0.00000 0.00002 0.00002 -0.00009 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00004 0.00008 -0.00006 -0.00003 0.00003 0.00003 0.00002 -0.00006 0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00005 0.00010 -0.00006 -0.00003 0.00000 0.00005 -0.00002 -0.00011 0.00007 -0.00008 -0.00010 0.00001 0.00005 0.00005 0.00010 0.00005 -0.00001 -0.00011 -0.00002 -0.00003 -0.00007 0.00007 0.00022 -0.00013 0.00001 -0.00010 -0.00012 -0.00001 -0.00001 0.00014 0.00001 -0.00003 0.00003 -0.00010 -0.00006 -0.00004 0.00007 0.00010 -0.00017 -0.00008 0.00000 -0.00011 0.00020 0.00019 0.00004 -0.00001 -0.00016 0.00010 -0.00011 0.00015 -0.00012 -0.00007 0.00007 -0.00001 0.00002 0.00012 -0.00016 0.00007 0.00009 0.00001 -0.00026 0.00024 0.00002 -0.00003 0.00006 -0.00019 0.00012 0.00004 0.00022 0.00013 0.00018 -0.00256 -0.00231 -0.00237 -0.00074 -0.00072 -0.00071 -0.00074 -0.00072 -0.00070 -0.00078 -0.00076 -0.00074 -0.00239 -0.00206 -0.00225 -0.00235 -0.00202 -0.00220 -0.00244 -0.00211 -0.00229 -0.00089 -0.00104 -0.00111 -0.00085 -0.00100 -0.00107 -0.00076 -0.00091 -0.00098 0.00058 0.00042 0.00046 0.00064 0.00048 0.00053 0.00054 0.00037 0.00042 0.00009 0.00009 0.00016 0.00014 0.00014 0.00021 0.00033 0.00033 0.00040 -0.00023 -0.00032 -0.00029 -0.00017 -0.00026 -0.00023 -0.00026 -0.00035 -0.00032 0.00020 0.00007 0.00022 0.00033 0.00020 0.00035 0.00019 0.00006 0.00021 0.00016 0.00021 -0.00021 0.00011 0.00016 -0.00026 0.00023 0.00027 -0.00014 0.00038 0.00022 0.00022 0.00007 -0.00009 -0.00009 0.00034 0.00018 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">2.80914 1.87608 2.78853 1.87285 2.93684 2.94364 2.92756 2.10151 2.91979 2.09144 2.09770 2.91920 2.10051 2.09313 2.93938 2.09326 2.92711 2.92417 2.10551 2.91065 2.09955 2.09360 2.09017 2.08980 2.09022 2.09292 2.08900 2.08688 2.09250 2.08936 2.08481 2.09919 2.08210 1.88014 1.89542 1.98692 1.92565 1.87295 1.94769 1.85121 1.87276 2.00020 1.92836 1.88579 1.90957 1.88884 1.84398 1.96836 1.93332 1.89941 1.89304 1.90684 1.85962 1.91836 1.92415 1.79361 2.00123 1.91217 1.90280 1.96190 1.92645 1.87020 1.92492 1.88583 1.89201 2.01198 1.90978 1.90145 1.89620 1.88045 1.85775 1.94271 1.93242 1.94804 1.88330 1.88193 1.87248 1.93233 1.92246 1.96597 1.87561 1.88649 1.87783 1.92685 1.93656 1.93688 1.88114 1.88058 1.90002 1.95393 1.92349 1.81334 1.93763 1.94141 1.88944 1.11631 -1.10633 -3.13247 0.97029 -1.19540 3.06699 1.04506 -1.12167 -3.13105 -3.03273 1.08373 -0.92566 -0.99774 3.11872 1.10933 1.04343 -1.09945 -3.12398 -1.15036 2.98995 0.96541 3.09880 0.95593 -1.06861 -3.11885 1.06952 -1.01518 -0.89165 -2.98646 1.21203 1.12923 -0.96559 -3.05028 3.07967 -1.07808 0.96079 -1.02684 1.09859 3.13746 0.97428 3.09972 -1.14459 1.01113 -3.09313 -0.94744 -1.13691 1.04202 -3.09548 3.12579 -0.97847 1.16722 3.13896 -0.98711 1.06974 0.96309 3.12021 -1.10613 -1.18763 0.96949 3.02633 0.94822 3.02027 -1.16637 -1.20975 0.86230 2.95885 3.00822 -1.20291 0.89364 -1.20343 2.99534 0.88050 0.97496 -1.10946 3.05888 3.03637 0.95195 -1.16289 3.04457 -1.08085 1.02437 -1.08852 1.06924 -3.10872 0.91745 3.07522 -1.10274</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000009 0.009250 0.001655</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.211661e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">6 33 12 34 4 8 9 13 5 14 15 6 16 17 7 18 10 11 19 12 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4866 0.9927 1.4756 0.991 1.5541 1.5577 1.5492 1.1121 1.5451 1.1068 1.1101 1.5448 1.1115 1.1076 1.5554 1.1077 1.549 1.5474 1.1142 1.5402 1.111 1.1079 1.1061 1.1059 1.1061 1.1075 1.1055 1.1044 1.1072 1.1057 1.1033 1.1108 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 12 4 4 4 8 8 9 3 3 3 5 5 14 4 4 4 6 6 16 1 1 1 5 5 7 6 6 6 10 10 11 3 3 3 12 12 20 3 3 3 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 2 8 8 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">33 34 8 9 13 9 13 13 5 14 15 14 15 15 6 16 17 16 17 17 5 7 18 7 18 18 10 11 19 11 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">107.725 108.6058 113.8376 110.3363 107.3176 111.5939 106.0636 107.2984 114.5971 110.4838 108.0482 109.4167 108.2238 105.6544 112.7828 110.7671 108.8157 108.4705 109.2533 106.5541 109.9207 110.2462 102.767 114.6543 109.5583 109.0242 112.4068 110.3829 107.1576 110.292 108.0462 108.3988 115.2879 109.4269 108.9452 108.6504 107.7304 106.4304 111.3069 110.7198 111.6238 107.899 107.8331 107.2771 110.7215 110.1532 112.6378 107.4651 108.0868 107.5845 110.4096 110.9526 110.9702 107.7804 107.764 108.8489 111.9511 110.2096 103.8934 111.0287 111.2276 108.2548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">33 33 33 34 34 34 8 8 8 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 5 5 5 18 18 18 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 3 3 3 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 6 6 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 7 18 8 31 32 5 14 15 5 14 15 5 14 15 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 6 16 17 6 16 17 6 16 17 1 7 18 1 7 18 1 7 18 10 11 19 10 11 19 10 11 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 31 32 2 31 32 2 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">63.9472 -63.3954 -179.4877 55.74 -68.3593 175.8612 59.9202 -64.2253 -179.3557 -173.72 62.1344 -52.996 -57.1215 178.7329 63.6025 59.9211 -62.8755 -178.8624 -65.7761 171.4273 55.4404 177.6881 54.8915 -61.0954 -178.6461 61.3385 -58.1017 -51.0391 -171.0544 69.5054 64.7434 -55.2719 -174.7121 176.4187 -61.7936 55.0226 -58.8705 62.9172 179.7334 55.7917 177.5793 -65.6045 57.928 -177.2286 -54.2938 -65.1482 59.6952 -177.37 179.0756 -56.0811 66.8537 179.8622 -56.5386 61.3083 55.1904 178.7896 -63.3635 -68.0315 55.5678 173.4146 54.3174 173.0449 -66.8406 -69.3325 49.395 169.5095 172.3476 -68.9249 51.1896 -68.9608 171.6085 50.4608 55.8546 -63.5762 175.2761 173.958 54.5273 -66.6204 174.4188 -61.9411 58.6795 -62.372 61.2681 -178.1113 52.5465 176.1865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6009"
                                 y3="-0.3145"
                                 z3="1.6681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4908"
                                 y3="-2.2960"
                                 z3="-0.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.9400"
                                 y3="1.1559"
                                 z3="-0.3794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5954"
                                 y3="1.0482"
                                 z3="0.3711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5239"
                                 y3="0.3265"
                                 z3="-0.3953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.8423" y3="0.2953" z3="0.3975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9776"
                                 y3="-0.4755"
                                 z3="-0.3165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5334"
                                 y3="-0.1935"
                                 z3="-0.8208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9763"
                                 y3="1.9349"
                                 z3="0.4376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3351"
                                 y3="0.1947"
                                 z3="-1.6499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.2381"
                                 y3="-0.5988"
                                 z3="0.5416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9820"
                                 y3="-1.0773"
                                 z3="0.3368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.7523"
                                 y3="1.7317"
                                 z3="-1.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7631"
                                 y3="0.5507"
                                 z3="1.3338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.2520"
                                 y3="2.0633"
                                 z3="0.6105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.2147"
                                 y3="-0.7058"
                                 z3="-0.5931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6646"
                                 y3="0.8253"
                                 z3="-1.3593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1681"
                                 y3="1.3230"
                                 z3="0.5978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6328"
                                 y3="-1.4973"
                                 z3="-0.5232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8266"
                                 y3="-0.7388"
                                 z3="-1.4566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3997"
                                 y3="-0.0103"
                                 z3="-1.4712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9410"
                                 y3="1.9751"
                                 z3="-0.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6390"
                                 y3="2.9667"
                                 z3="0.5865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.1290"
                                 y3="1.4992"
                                 z3="1.4300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5974"
                                 y3="1.2484"
                                 z3="-1.5072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.1910"
                                 y3="-0.3048"
                                 z3="-2.1172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5077"
                                 y3="0.1381"
                                 z3="-2.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6301"
                                 y3="0.3880"
                                 z3="0.8106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.0244"
                                 y3="-1.1413"
                                 z3="0.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.0357"
                                 y3="-1.1470"
                                 z3="1.4673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1572"
                                 y3="-1.3177"
                                 z3="1.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.7864"
                                 y3="-0.6164"
                                 z3="0.9153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.3060"
                                 y3="-1.2272"
                                 z3="1.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.7669"
                                 y3="-2.7328"
                                 z3="-0.6712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.771244 0.000000 4.346528 3.788953 0.000000 2.891867 4.459007 1.543632 0.000000 2.414214 4.799702 2.599800 1.536572 0.000000 1.429879 5.958430 3.956008 2.551458 1.538728 0.000000 2.420715 6.720879 5.181526 3.944716 2.582645 1.546879 0.000000 4.827184 2.394582 1.538778 2.591966 3.130261 4.568362 5.541206 0.000000 5.246398 4.308145 1.532399 2.541524 3.941075 5.090069 6.467428 2.511935 0.000000 3.778341 7.411172 5.510422 4.501304 3.081272 2.535827 1.534578 5.939478 6.871661 0.000000 2.881779 7.946873 6.488153 5.109247 3.940716 2.561257 1.529836 6.919076 7.647092 2.499545 0.000000 4.832928 1.422135 2.566299 3.196058 3.846812 5.016133 6.025429 1.523936 3.013891 6.743198 7.238836 0.000000 4.921054 4.523960 1.098605 2.141217 2.822576 4.225203 5.310660 2.131274 2.131862 5.326279 6.685275 3.474000 0.000000 2.539453 4.227109 2.164813 1.096550 2.167123 2.780287 4.215378 2.886191 2.759971 5.081776 5.192392 2.927099 3.047807 0.000000 3.194634 5.489572 2.156993 1.098027 2.151773 2.749052 4.211312 3.513766 2.732799 4.633396 5.220395 4.170273 2.448592 1.752811 0.000000 2.680987 4.052322 2.855578 2.159273 1.095615 2.152341 2.786245 2.804702 4.268269 3.415351 4.181715 3.349868 3.210072 2.499566 3.055221 0.000000 3.367633 5.326843 2.802399 2.152108 1.094483 2.180418 2.851225 3.399285 4.209063 2.759289 4.290849 4.449082 2.582048 3.060477 2.500582 1.770237 0.000000 2.036827 6.763298 4.226030 2.786367 2.163944 1.096555 2.173899 5.139679 5.183140 2.772563 2.825133 5.687978 4.372991 3.119307 2.530828 3.057784 2.517629 0.000000 2.695483 6.184407 5.288728 4.207210 2.791069 2.164716 1.098038 5.336486 6.645686 2.150707 2.125580 5.695786 5.500251 4.378914 4.720722 2.545303 3.157110 3.070290 0.000000 4.657417 2.607045 2.182454 2.837201 2.790353 4.238853 4.944643 1.095974 3.472532 5.248994 6.386939 2.160050 2.476829 3.252718 3.821522 2.216670 2.943120 4.942591 4.618745 0.000000 5.912169 2.621478 2.163972 3.518322 4.082356 5.573508 6.497669 1.098662 2.758004 6.740289 7.920460 2.140520 2.403994 3.890296 4.305962 3.784001 4.150817 6.087598 6.284976 1.733658 0.000000 6.245497 4.296224 2.183005 3.500643 4.770058 6.041114 7.343638 2.689773 1.094910 7.653765 8.596942 3.226371 2.516241 3.758074 3.753864 4.972090 4.916658 6.180938 7.447818 3.706015 2.484728 0.000000 5.469267 5.387557 2.168078 2.811288 4.235389 5.220551 6.649086 3.460998 1.095698 6.955238 7.746568 4.066194 2.419766 3.148732 2.552347 4.798158 4.391526 5.080363 6.996471 4.308710 3.698016 1.766625 0.000000 5.071307 4.142636 2.192146 2.782768 4.248603 5.218166 6.651336 2.878554 1.094536 7.278193 7.711357 2.802686 3.062750 2.550763 3.044161 4.487236 4.756652 5.364967 6.781765 3.877802 3.281590 1.778201 1.762143 0.000000 4.063397 8.033571 5.651839 4.598659 3.395972 2.759829 2.184891 6.335371 6.889634 1.095193 2.832000 7.217875 5.375637 5.250907 4.468400 4.012124 2.966851 2.545484 3.072064 5.776790 7.109503 7.706892 6.799178 7.344011 0.000000 4.586634 8.166146 6.537794 5.561643 4.100134 3.492882 2.178072 6.849131 7.931800 1.095643 2.675420 7.620420 6.335970 6.097900 5.726124 4.277224 3.779819 3.756738 2.528019 6.069288 7.623829 8.688087 8.041244 8.331833 1.771127 0.000000 4.156646 6.828304 4.975240 4.234780 2.800570 2.844008 2.187666 5.282172 6.414567 1.093823 3.460432 6.237264 4.671816 4.953326 4.490505 3.017104 2.208365 3.207218 2.464836 4.514073 5.976193 7.083698 6.571882 6.929112 1.775606 1.757875 0.000000 3.225657 8.611369 6.721011 5.285345 4.280053 2.819765 2.178702 7.369894 7.771058 2.787194 1.095353 7.766316 6.854073 5.420961 5.165421 4.760518 4.541463 2.642149 3.053291 6.935333 8.357209 8.762049 7.716199 7.862700 2.679357 3.040525 3.826147 0.000000 3.894508 8.595383 7.343594 6.042310 4.750770 3.513262 2.176363 7.661719 8.582579 2.716611 1.095288 8.013495 7.474789 6.174270 6.202864 4.866370 4.973818 3.818598 2.475142 7.016895 8.627059 9.491970 8.714389 8.687837 3.167991 2.429283 3.685421 1.772550 0.000000 2.581013 7.792156 6.665031 5.240958 4.239483 2.834732 2.180007 7.021228 7.728294 3.465247 1.094719 7.108516 7.030198 5.092002 5.424436 4.363479 4.821198 3.216343 2.460270 6.563717 8.075397 8.704330 7.889864 7.637846 3.844177 3.685385 4.319517 1.772228 1.764523 0.000000 3.944375 2.046006 2.847160 2.906804 3.446257 4.356300 5.370720 2.184119 3.403250 6.288636 6.452865 1.093684 3.846692 2.353075 3.901722 2.929474 4.264465 5.084723 5.033697 2.558576 3.070396 3.900973 4.332508 3.008772 6.786363 7.150351 5.939928 7.001290 7.254113 6.211843 0.000000 5.448014 2.032706 2.868186 3.639990 4.602762 5.725520 6.876691 2.182406 2.719116 7.612746 8.033216 1.092772 3.813264 3.267661 4.445861 4.276922 5.202279 6.270419 6.637123 3.079238 2.492444 2.779894 3.776671 2.274391 7.991651 8.540027 7.136727 8.476866 8.873157 7.859484 1.776451 0.000000 0.972578 5.199470 4.446860 3.175415 2.577749 1.958784 2.585501 4.607456 5.429622 4.013190 3.150284 4.447361 5.095651 2.733521 3.749486 2.423558 3.583350 2.841402 2.440383 4.339958 5.700415 6.348267 5.830894 5.206575 4.523838 4.723304 4.276281 3.760801 4.010957 2.731168 3.499355 5.162930 0.000000 5.513454 0.972425 3.986339 4.483053 4.501644 5.617494 6.182273 2.554398 4.802157 6.838312 7.422592 1.950131 4.620774 4.337812 5.565074 3.606212 4.990867 6.512611 5.541220 2.340311 2.907308 4.888138 5.838019 4.738774 7.553354 7.509892 6.239070 8.163990 7.980950 7.305020 2.283154 2.834698 4.858018 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3940016 0.3604282 0.3379593</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.89700 -9.89059 -9.88559 -9.88256 -9.88112 -9.87596 -9.87307 -0.94273 -0.93916 -0.74531 -0.72947 -0.68516 -0.64717 -0.61474 -0.60686 -0.57711 -0.54836 -0.52278 -0.49380 -0.45683 -0.44220 -0.42400 -0.41312 -0.40711 -0.39852 -0.38202 -0.37723 -0.35862 -0.35545 -0.34398 -0.33988 -0.33672 -0.32198 -0.31189 -0.30694 -0.29552 -0.28952 -0.28805 -0.27941 -0.27126 -0.25978 -0.25675 -0.21319 -0.20820</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="115">0.03885 0.05183 0.07801 0.08770 0.09265 0.10495 0.10854 0.12083 0.12412 0.12909 0.13540 0.13890 0.14766 0.14966 0.15761 0.15953 0.16712 0.17583 0.17719 0.18113 0.19059 0.19937 0.20166 0.20408 0.20513 0.21792 0.22060 0.22729 0.23639 0.24433 0.25629 0.26537 0.27124 0.28073 0.28526 0.29223 0.30469 0.30675 0.31606 0.33381 0.34043 0.35364 0.35690 0.36192 0.38465 0.39820 0.40799 0.41554 0.42854 0.43892 0.44922 0.45111 0.46377 0.47651 0.49296 0.50216 0.51344 0.53389 0.55125 0.56055 0.58113 0.59811 0.66207 0.69929 0.75316 0.76903 0.81083 0.84299 0.85461 0.85973 0.87544 0.89366 0.91230 0.95786 0.96337 0.98282 0.99294 1.01701 1.03639 1.05023 1.06212 1.06890 1.07208 1.09388 1.10148 1.10771 1.11391 1.13102 1.14437 1.14811 1.18584 1.19504 1.20949 1.25349 1.27401 1.28446 1.29971 1.33613 1.38429 1.41288 1.51958 1.67568 1.70075 22.45985 22.51242 22.57421 22.60746 22.64358 22.64891 22.66635 22.68226 22.68712 22.70169 41.50679 41.52537</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                     <array dataType="xsd:string"
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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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13228 0.85953 0.94204 0.90687 1.32329 1.04113 1.10411 0.50404 0.23965 0.37187 1.13228 0.85954 0.94372 0.89231 1.14921 1.07683 1.24154 0.38530 0.30621 0.43088 1.17431 0.81413 0.72232 0.55432 0.86296 0.86877 0.89173 0.00263 0.04193 0.08366 1.17426 0.81417 0.72215 0.62527 0.86267 0.91044 0.90027 0.06459 0.17658 0.14478 1.17426 0.81413 0.72525 0.61643 0.87141 0.90724 0.90247 0.06121 0.21294 0.20263 1.17443 0.81402 0.74152 0.54284 0.89840 0.90646 0.75060 0.03666 0.17446 0.03570 1.17432 0.81410 0.72731 0.53409 0.87074 0.88882 0.86489 0.02570 0.13084 0.04728 1.17427 0.81416 0.72691 0.61705 0.91648 0.88203 0.88113 0.17021 0.13230 0.15303 1.17422 0.81428 0.72493 0.69880 0.90073 0.91251 0.91018 0.19409 0.22323 0.20456 1.17422 0.81431 0.72558 0.68824 0.92315 0.91275 0.88654 0.22849 0.21291 0.16905 1.17422 0.81428 0.72601 0.68099 0.88009 0.92475 0.91699 0.16050 0.24053 0.18846 1.17433 0.81426 0.74524 0.58558 0.93869 0.77563 0.90377 0.25010 0.08340 0.09828 0.52288 0.27955 0.51687 0.26682 0.51846 0.28224 0.52103 0.28294 0.51912 0.25861 0.52254 0.24939 0.52236 0.28425 0.52192 0.27773 0.51612 0.25493 0.51525 0.26409 0.51568 0.26551 0.51628 0.26598 0.51409 0.27250 0.51460 0.26815 0.51808 0.25740 0.51449 0.27459 0.51537 0.27574 0.51361 0.25322 0.52550 0.27839 0.52286 0.23649 0.50030 0.18046 0.50102 0.17039</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7481 0.1876 -1.9638</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6358</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.0935 -75.4930 -81.5711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4022 -3.2956 -0.0696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7076 6.8928 0.8148 -8.4022 -3.2956 -0.0696</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.5681 -4.8660 -4.4839 22.3701 39.9425 -3.9426 -15.4510 -6.8014 -0.6576 -2.2478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3800.2580 -668.4153 -486.8656 -159.3247 -17.4790 -1.1590 15.9465 5.4617 -6.8614 -800.2857 -680.5863 -182.4011 6.4827 31.0462 8.6803</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="1.612089"
                                 y3="-0.476656"
                                 z3="1.742633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.675278"
                                 y3="-2.329203"
                                 z3="-0.157284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.930047"
                                 y3="1.162872"
                                 z3="-0.393896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.606828"
                                 y3="0.997769"
                                 z3="0.404242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.517047"
                                 y3="0.261684"
                                 z3="-0.358992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.839001"
                                 y3="0.198318"
                                 z3="0.437702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.020397"
                                 y3="-0.4744"
                                 z3="-0.318022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.576054"
                                 y3="-0.186507"
                                 z3="-0.827827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.928796"
                                 y3="2.045136"
                                 z3="0.396096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.298453"
                                 y3="0.189533"
                                 z3="-1.68961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.297898"
                                 y3="-0.457848"
                                 z3="0.555037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.95222"
                                 y3="-1.136549"
                                 z3="0.324666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.684128"
                                 y3="1.702823"
                                 z3="-1.334458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.796168"
                                 y3="0.483811"
                                 z3="1.365957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.238692"
                                 y3="2.009944"
                                 z3="0.672942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.207975"
                                 y3="-0.775723"
                                 z3="-0.611464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.69494"
                                 y3="0.780949"
                                 z3="-1.321048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.139181"
                                 y3="1.220803"
                                 z3="0.739924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7326"
                                 y3="-1.535252"
                                 z3="-0.500088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.888431"
                                 y3="-0.720268"
                                 z3="-1.518222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.497709"
                                 y3="0.025136"
                                 z3="-1.405104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.886192"
                                 y3="2.153423"
                                 z3="-0.14709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.513539"
                                 y3="3.057236"
                                 z3="0.558048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.150764"
                                 y3="1.617917"
                                 z3="1.39191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.455186"
                                 y3="1.279644"
                                 z3="-1.572705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.217254"
                                 y3="-0.231623"
                                 z3="-2.137335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.475796"
                                 y3="0.036781"
                                 z3="-2.410375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.675845"
                                 y3="0.576886"
                                 z3="0.666771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.100272"
                                 y3="-1.062355"
                                 z3="0.093211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.091238"
                                 y3="-0.851578"
                                 z3="1.564707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.052315"
                                 y3="-1.440154"
                                 z3="0.900835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.662067"
                                 y3="-0.659573"
                                 z3="1.019302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.344013"
                                 y3="-1.414002"
                                 z3="1.555485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.120656"
                                 y3="-2.778974"
                                 z3="-0.844449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.915900 0.000000 4.449667 3.911062 0.000000 2.981411 4.560641 1.554089 0.000000 2.482155 4.932441 2.607993 1.545136 0.000000 1.486581 6.095051 3.978397 2.573387 1.544765 0.000000 2.495924 6.949691 5.214721 3.980667 2.609648 1.555431 0.000000 4.922600 2.499814 1.557705 2.607366 3.160373 4.608944 5.626993 0.000000 5.365839 4.471947 1.549186 2.547269 3.952809 5.113155 6.500072 2.569561 0.000000 3.881743 7.571326 5.473890 4.504296 3.084148 2.579832 1.548992 5.949279 6.824373 0.000000 2.936718 8.220761 6.504960 5.118388 3.955756 2.547645 1.547422 7.016919 7.649529 2.540951 0.000000 4.824832 1.475640 2.616965 3.172146 3.802402 4.974982 6.043480 1.540234 3.182573 6.699755 7.285459 0.000000 5.008360 4.648403 1.112061 2.163506 2.805992 4.220963 5.282614 2.149831 2.158980 5.219415 6.635008 3.524597 0.000000 2.619939 4.303787 2.200883 1.106751 2.179295 2.808430 4.280201 2.903447 2.815398 5.117520 5.243455 2.891092 3.093009 0.000000 3.279147 5.597106 2.171717 1.110055 2.166205 2.766610 4.216116 3.541182 2.704541 4.626764 5.165708 4.169526 2.492643 1.766389 0.000000 2.757309 4.207046 2.894240 2.200190 1.111521 2.170196 2.843699 2.853911 4.337252 3.412502 4.264885 3.315625 3.200932 2.550475 3.099863 0.000000 3.436404 5.488734 2.809988 2.172151 1.107625 2.177506 2.826608 3.446541 4.204548 2.695160 4.246836 4.436998 2.551470 3.087344 2.521526 1.778727 0.000000 2.040740 6.871351 4.224632 2.775426 2.181478 1.107666 2.183920 5.164476 5.146079 2.882719 2.740823 5.626003 4.376425 3.090526 2.506294 3.089001 2.554782 0.000000 2.721392 6.465971 5.388082 4.287866 2.856145 2.164078 1.114174 5.487107 6.758235 2.170262 2.173533 5.758157 5.539747 4.473360 4.772106 2.638754 3.192306 3.079874 0.000000 4.790216 2.762906 2.193640 2.879241 2.845060 4.308502 5.059400 1.111023 3.520573 5.268859 6.529773 2.168219 2.438623 3.310790 3.870000 2.284776 2.994384 5.008856 4.801534 0.000000 6.022464 2.670487 2.185074 3.546398 4.155547 5.648575 6.626990 1.107921 2.765571 6.804101 8.052758 2.153874 2.471578 3.897112 4.344989 3.873414 4.261059 6.148601 6.486187 1.777132 0.000000 6.381181 4.487597 2.206493 3.520474 4.797093 6.078014 7.391594 2.766792 1.106067 7.606271 8.619226 3.452358 2.542041 3.824286 3.741297 5.055467 4.924291 6.161306 7.585470 3.758877 2.502623 0.000000 5.559895 5.556533 2.198926 2.810802 4.223805 5.208887 6.623021 3.527949 1.105899 6.859661 7.664953 4.223119 2.470615 3.197592 2.506981 4.844169 4.359682 5.005334 7.052133 4.355594 3.743819 1.788372 0.000000 5.214884 4.272573 2.210502 2.798514 4.284608 5.274802 6.736831 2.917784 1.106088 7.288927 7.777643 2.960661 3.096984 2.613617 3.025023 4.585210 4.780178 5.344746 6.938019 3.940744 3.237376 1.787775 1.781297 0.000000 4.180079 8.116077 5.513978 4.526337 3.337964 2.796973 2.199987 6.251424 6.724387 1.107508 2.873383 7.105833 5.162208 5.229062 4.384176 3.961426 2.816200 2.661501 3.097786 5.705862 7.067151 7.529389 6.582220 7.248582 0.000000 4.679859 8.403125 6.540145 5.589525 4.134898 3.531537 2.191188 6.918518 7.916308 1.105452 2.703062 7.634245 6.262029 6.157865 5.725184 4.324193 3.754773 3.834912 2.565974 6.156416 7.753886 8.678442 7.961486 8.376399 1.784232 0.000000 4.272831 6.964913 4.974506 4.283472 2.845250 2.922866 2.221675 5.298632 6.412440 1.104355 3.515449 6.190356 4.608499 5.016599 4.557264 3.006535 2.216273 3.382248 2.487254 4.518355 6.057513 7.076548 6.544322 6.972484 1.790420 1.783050 0.000000 3.413800 8.880635 6.716115 5.305912 4.295014 2.871145 2.194431 7.443564 7.749813 2.756770 1.107250 7.825617 6.761798 5.517287 5.119215 4.839969 4.454286 2.618138 3.098207 7.038929 8.450093 8.743931 7.605998 7.928770 2.645587 2.954149 3.821094 0.000000 3.902699 8.870058 7.390148 6.075512 4.792026 3.513383 2.200155 7.780836 8.614765 2.827052 1.105675 8.056159 7.464083 6.227240 6.187054 4.951090 4.980446 3.794616 2.486263 7.180230 8.795047 9.547540 8.669327 8.772119 3.311578 2.538734 3.789976 1.787797 0.000000 2.513644 8.091193 6.644547 5.180597 4.208897 2.728551 2.198551 7.114726 7.683585 3.507563 1.103252 7.157459 6.948739 5.070454 5.266103 4.452101 4.746321 2.964044 2.564505 6.728903 8.196372 8.694807 7.740495 7.653422 3.845780 3.755707 4.381793 1.785654 1.796629 0.000000 3.881342 2.131674 2.909815 2.877413 3.329420 4.247520 5.305724 2.198682 3.629081 6.164171 6.435038 1.110844 3.874326 2.344330 3.904400 2.799541 4.173425 4.967417 4.986687 2.529215 3.090888 4.168339 4.533955 3.286266 6.621803 7.070963 5.800796 7.027900 7.207946 6.207286 0.000000 5.326668 2.042595 2.884152 3.529812 4.495932 5.597856 6.817482 2.194334 2.870806 7.517183 7.976044 1.101775 3.877286 3.104976 4.354973 4.201204 5.151297 6.104781 6.630772 3.096530 2.524596 3.053466 3.917466 2.363732 7.818846 8.498894 7.065476 8.436462 8.820344 7.774836 1.792942 0.000000 0.992727 5.381863 4.599981 3.308743 2.675260 2.023370 2.683867 4.749089 5.618426 4.113611 3.261988 4.477668 5.218813 2.866703 3.873918 2.528567 3.676077 2.870475 2.483597 4.514159 5.854782 6.555938 5.988953 5.424234 4.636631 4.826018 4.371927 3.981778 4.046156 2.804221 3.458944 5.090923 0.000000 5.864515 0.991007 4.142306 4.705566 4.765937 5.925063 6.580329 2.649104 4.984757 7.122591 7.898173 2.023057 4.731831 4.575467 5.791539 3.891925 5.240131 6.795171 5.993833 2.492112 2.884361 5.039930 6.032987 4.933037 7.761729 7.874356 6.457621 8.621544 8.450422 7.844126 2.445364 2.873770 5.249390 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3370740 0.3520662 0.3301304</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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 6786 NPrTT= 33214 LenC2= 6288 LenP2D= 20780.</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= 164 RedAO= T EigKep= 1.68D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34.</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">-543.580480182720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.688777884411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108297701691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.949568905510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260791021100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.954828993693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005260088183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958317638216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003488644523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958348340921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030702704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958352433897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004092976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958282835081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069598816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958283012922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958283092590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958283134468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958283135467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958283135520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.958283135532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-543.958283136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.418509998415e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.798756529218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.473628828893e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884469.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101274 IEndB=      101274 NGot=   402653184 MDV=   311014696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014696 LenY=   310987359</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=  13530 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">6.87770093e-01 7.37937065e-02 -7.72606352e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413007 0.007146679 0.032398461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027280024 -0.024501067 -0.000387974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284879 -0.000267012 -0.004290719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003346329 -0.001164853 0.000142618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840245 0.005997047 0.003503509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917388 -0.003589337 -0.020917026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005219939 0.009547957 -0.006845639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001171322 0.009692721 0.002564040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003473481 0.006320777 0.000942464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815422 -0.004371311 -0.004394591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447658 -0.001712771 0.006156419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976331 0.010590833 -0.001128754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001633508 0.004421318 -0.007446488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001054410 -0.002669232 0.006384503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001704613 0.007002098 0.002125158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655552 -0.009481520 -0.004041974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001620695 0.002296525 -0.007581849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002701539 0.005096632 0.004436969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006552280 -0.007955796 -0.002537890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007975359 -0.005658586 -0.002435639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006481249 0.001236820 -0.001299479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006533395 -0.000356448 -0.002650195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327592 0.006866342 0.002015868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001558052 -0.002932761 0.006156934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815047 0.007004434 0.001195917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005652590 -0.002183118 -0.002395264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005087601 0.001432173 -0.005351939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002800658 0.006306066 0.002102229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004605529 -0.002687137 -0.004580128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001075992 -0.000823260 0.006419084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009762582 0.004714368 0.009730206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004538478 0.001190346 0.001556700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005268244 -0.016431863 -0.000041106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008370052 -0.010077065 -0.009504426</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032398461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007334013</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">-543.969166821145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969188061303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021240158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969187272564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000788739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969188488407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001215843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969188493129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969188495636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969188495637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969188495655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-543.969188496</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.410842818858e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.777093938391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.370615105779e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884469.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101274 IEndB=      101274 NGot=   402653184 MDV=   311014696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014696 LenY=   310987359</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=  13530 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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.754093 -18.752956 -9.945832 -9.936692 -9.906735 -9.904576 -9.895891 -9.893241 -9.887752 -9.887722 -9.881198 -9.876832 -0.920566 -0.917686 -0.741198 -0.725153 -0.680856 -0.646515 -0.613065 -0.603163 -0.572298 -0.543924 -0.516699 -0.491957 -0.445783 -0.433415 -0.419781 -0.405395 -0.402249 -0.395272 -0.377057 -0.373663 -0.354045 -0.351052 -0.341401 -0.336990 -0.335116 -0.318587 -0.310908 -0.306404 -0.297688 -0.287710 -0.287566 -0.279105 -0.270822 -0.261994 -0.259725 -0.214774 -0.211007 0.037802 0.043292 0.072350 0.080317 0.089072 0.100346 0.104739 0.115923 0.120048 0.124199 0.127801 0.131945 0.141656 0.144577 0.149634 0.153465 0.160458 0.170366 0.173490 0.175254 0.179490 0.190174 0.193094 0.195850 0.199347 0.207754 0.214945 0.220935 0.230015 0.237161 0.241033 0.254150 0.268150 0.276800 0.279082 0.284736 0.300885 0.306486 0.313127 0.334201 0.338014 0.346365 0.356745 0.363372 0.377676 0.385717 0.400938 0.407354 0.415479 0.434252 0.438021 0.446928 0.461765 0.478351 0.486007 0.490800 0.504915 0.523006 0.543271 0.557088 0.584558 0.604134 0.667731 0.696715 0.746256 0.764846 0.795562 0.826961 0.851558 0.852963 0.864227 0.885085 0.907662 0.948568 0.960500 0.969849 0.979006 1.006739 1.027337 1.042165 1.050638 1.062733 1.064822 1.078635 1.083305 1.089846 1.105756 1.127346 1.134562 1.141069 1.169697 1.188856 1.199494 1.238080 1.260227 1.268747 1.288193 1.318181 1.353193 1.401657 1.515032 1.653481 1.678960 22.452884 22.506223 22.569359 22.597700 22.636489 22.640476 22.656227 22.671388 22.676485 22.691096 41.491779 41.512560</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.410842818857D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1427.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T10:30:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.424801 -0.417820 -0.016765 -0.395188 -0.487976 -0.075088 -0.078097 -0.467564 -0.757525 -0.735252 -0.706831 -0.369282 0.197567 0.216309 0.199303 0.196035 0.222271 0.228064 0.193394 0.200356 0.228944 0.220658 0.218817 0.217738 0.213415 0.217244 0.224517 0.210915 0.208893 0.233169 0.196109 0.240645 0.319242 0.328586</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="164">1.13238 0.85945 0.94768 0.91789 1.32400 1.02165 1.08268 0.52198 0.24347 0.38919 1.13238 0.85947 0.94849 0.90808 1.16346 1.08780 1.17776 0.42771 0.34280 0.39086 1.17436 0.81415 0.72160 0.57297 0.85835 0.85539 0.88616 0.01266 0.03819 0.08021 1.17429 0.81419 0.72121 0.64045 0.85891 0.90439 0.89353 0.06962 0.15902 0.14629 1.17429 0.81416 0.72300 0.62945 0.86785 0.90148 0.89430 0.05925 0.21124 0.18480 1.17451 0.81400 0.74087 0.56928 0.89273 0.88268 0.74496 0.02650 0.17593 0.04918 1.17437 0.81412 0.72549 0.54960 0.86147 0.88563 0.85532 0.02405 0.13633 0.03007 1.17431 0.81420 0.72540 0.63093 0.91301 0.86988 0.87437 0.17026 0.11798 0.15526 1.17426 0.81430 0.72370 0.70667 0.89643 0.90100 0.90479 0.19925 0.21404 0.20559 1.17426 0.81433 0.72430 0.70173 0.91899 0.90602 0.87736 0.23098 0.21402 0.16695 1.17426 0.81430 0.72434 0.69513 0.87299 0.91584 0.91436 0.16535 0.22952 0.20518 1.17442 0.81427 0.74332 0.60354 0.90718 0.77274 0.89734 0.21410 0.09907 0.11501 0.51690 0.29278 0.51253 0.26825 0.51342 0.29712 0.51428 0.28829 0.51385 0.27200 0.51729 0.27681 0.51538 0.29922 0.51554 0.29180 0.51178 0.26948 0.51090 0.27305 0.51124 0.27310 0.51130 0.27661 0.50932 0.28043 0.51037 0.27185 0.51347 0.26560 0.51006 0.28608 0.51151 0.27997 0.50838 0.24681 0.51724 0.28961 0.51834 0.25213 0.49115 0.19261 0.49176 0.18155</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.440361 -0.438797 -0.014030 -0.381906 -0.459805 -0.070635 -0.056440 -0.445593 -0.740027 -0.728958 -0.711272 -0.340992 0.190318 0.219217 0.189454 0.197423 0.214156 0.205903 0.185392 0.192664 0.218736 0.216056 0.215658 0.212092 0.210248 0.217780 0.220928 0.203866 0.208518 0.244802 0.193147 0.229532 0.316239 0.326688</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">7.02548800e-01 1.19612786e-01 -9.62094473e-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">1.7857 0.3040 -2.4454</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0432</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.6694 -75.2628 -81.2961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7873 -1.8363 1.5531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2600 7.1467 1.1133 -7.7873 -1.8363 1.5531</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.7010 -3.9128 -7.4341 19.9166 39.4378 -11.1930 -16.8408 -6.4072 -4.1379 -7.1955</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3919.8370 -690.4062 -507.8613 -178.0770 -7.1729 -5.8313 29.5125 -4.9388 1.8858 -805.7503 -685.8072 -185.0331 27.4543 43.2149 11.6604</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">-543.9691885</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.155E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.947E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.1411065,5.3133716,0.8277349,-5.7896734,-1.3652178,1.1547093</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7025488 0.1196128 -0.9620945</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="1.61208885"
                        y3="-0.4766555"
                        z3="1.74263349">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003720 0.000036404 -0.000011985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027323 0.000005388 0.000030394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015199 -0.000022679 0.000008093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015410 -0.000011426 -0.000004271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035264 0.000038705 0.000051754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011313 -0.000029127 0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000032614 0.000015464 -0.000014548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038628 -0.000008589 -0.000054129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011015 0.000047518 0.000001098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015673 -0.000023748 -0.000008684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000747 -0.000079226 -0.000010060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018013 0.000010597 0.000007521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014932 0.000002718 0.000001906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006267 0.000002306 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002027 -0.000007729 0.000009572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010394 -0.000007126 -0.000008802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013869 -0.000007900 -0.000014932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005988 0.000013686 0.000012416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008755 -0.000003843 0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004456 0.000008985 0.000004076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016442 0.000014346 0.000013571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004642 -0.000003136 0.000005764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002666 -0.000017736 -0.000002184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006539 -0.000021506 -0.000005666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005328 0.000008350 0.000014693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004289 0.000004023 0.000014546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009586 0.000012763 0.000014447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000811 0.000022077 0.000019321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011535 0.000016541 0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002847 0.000023149 0.000002259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001951 0.000004777 -0.000011233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012050 -0.000002245 -0.000005303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011254 -0.000039544 -0.000011712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000026020 -0.000002235 -0.000052184</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.67527811"
                        y3="-2.32920331"
                        z3="-0.1572842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.93004663"
                        y3="1.16287186"
                        z3="-0.39389603"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.60682799"
                        y3="0.99776907"
                        z3="0.40424232"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51704711"
                        y3="0.26168356"
                        z3="-0.35899246"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.83900087"
                        y3="0.19831774"
                        z3="0.43770203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02039741"
                        y3="-0.47440006"
                        z3="-0.31802167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57605432"
                        y3="-0.18650669"
                        z3="-0.8278267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.92879611"
                        y3="2.04513609"
                        z3="0.39609642"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29845326"
                        y3="0.18953295"
                        z3="-1.68961002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.29789804"
                        y3="-0.45784763"
                        z3="0.55503713"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95222013"
                        y3="-1.13654891"
                        z3="0.32466606"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.6841282"
                        y3="1.70282322"
                        z3="-1.33445833"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.79616826"
                        y3="0.48381066"
                        z3="1.36595668"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.23869163"
                        y3="2.00994385"
                        z3="0.67294224"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.20797512"
                        y3="-0.77572287"
                        z3="-0.61146439"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69494049"
                        y3="0.78094869"
                        z3="-1.32104792"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.13918097"
                        y3="1.22080349"
                        z3="0.73992438"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.73260029"
                        y3="-1.53525222"
                        z3="-0.50008825"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.88843089"
                        y3="-0.72026814"
                        z3="-1.51822219"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.49770897"
                        y3="0.02513629"
                        z3="-1.40510351"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88619232"
                        y3="2.15342334"
                        z3="-0.14709002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51353933"
                        y3="3.05723564"
                        z3="0.55804841"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.15076444"
                        y3="1.61791715"
                        z3="1.39190955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45518574"
                        y3="1.27964428"
                        z3="-1.57270495"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2172541"
                        y3="-0.2316228"
                        z3="-2.13733464"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.47579566"
                        y3="0.03678081"
                        z3="-2.41037479"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.67584532"
                        y3="0.57688573"
                        z3="0.66677071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.10027172"
                        y3="-1.06235543"
                        z3="0.09321119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.09123821"
                        y3="-0.85157765"
                        z3="1.56470655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.05231532"
                        y3="-1.44015402"
                        z3="0.90083462"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6620673"
                        y3="-0.65957337"
                        z3="1.01930232"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.34401293"
                        y3="-1.41400178"
                        z3="1.55548451"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.12065615"
                        y3="-2.77897405"
                        z3="-0.84444855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H22O2)]</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="1.61209"
                        y3="-0.47666"
                        z3="1.74263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.67528"
                        y3="-2.3292"
                        z3="-0.15728"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.93005"
                        y3="1.16287"
                        z3="-0.3939"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.60683"
                        y3="0.99777"
                        z3="0.40424"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51705"
                        y3="0.26168"
                        z3="-0.35899"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8390"
                        y3="0.19832"
                        z3="0.4377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0204"
                        y3="-0.4744"
                        z3="-0.31802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57605"
                        y3="-0.18651"
                        z3="-0.82783"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9288"
                        y3="2.04514"
                        z3="0.3961"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29845"
                        y3="0.18953"
                        z3="-1.68961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2979"
                        y3="-0.45785"
                        z3="0.55504"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95222"
                        y3="-1.13655"
                        z3="0.32467"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.68413"
                        y3="1.70282"
                        z3="-1.33446"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.79617"
                        y3="0.48381"
                        z3="1.36596"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.23869"
                        y3="2.00994"
                        z3="0.67294"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.20798"
                        y3="-0.77572"
                        z3="-0.61146"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69494"
                        y3="0.78095"
                        z3="-1.32105"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.13918"
                        y3="1.2208"
                        z3="0.73992"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7326"
                        y3="-1.53525"
                        z3="-0.50009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.88843"
                        y3="-0.72027"
                        z3="-1.51822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.49771"
                        y3="0.02514"
                        z3="-1.4051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88619"
                        y3="2.15342"
                        z3="-0.14709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51354"
                        y3="3.05724"
                        z3="0.55805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.15076"
                        y3="1.61792"
                        z3="1.39191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45519"
                        y3="1.27964"
                        z3="-1.57271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.21725"
                        y3="-0.23162"
                        z3="-2.13734"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4758"
                        y3="0.03678"
                        z3="-2.41038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.67585"
                        y3="0.57689"
                        z3="0.66677"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.10027"
                        y3="-1.06235"
                        z3="0.09321"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.09124"
                        y3="-0.85158"
                        z3="1.56471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.05232"
                        y3="-1.44015"
                        z3="0.90084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.66207"
                        y3="-0.65957"
                        z3="1.0193"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.34401"
                        y3="-1.4140"
                        z3="1.55549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.12066"
                        y3="-2.77897"
                        z3="-0.84445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/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-18481.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=000103732-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">000103732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000171 0.000038 0.104607 0.029651</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.432032e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">754.9789846590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="1.612089"
                                 y3="-0.476656"
                                 z3="1.742633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.675278"
                                 y3="-2.329203"
                                 z3="-0.157284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.930047"
                                 y3="1.162872"
                                 z3="-0.393896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.606828"
                                 y3="0.997769"
                                 z3="0.404242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.517047"
                                 y3="0.261684"
                                 z3="-0.358992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.839001"
                                 y3="0.198318"
                                 z3="0.437702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.020397"
                                 y3="-0.4744"
                                 z3="-0.318022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.576054"
                                 y3="-0.186507"
                                 z3="-0.827827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.928796"
                                 y3="2.045136"
                                 z3="0.396096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.298453"
                                 y3="0.189533"
                                 z3="-1.68961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.297898"
                                 y3="-0.457848"
                                 z3="0.555037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.95222"
                                 y3="-1.136549"
                                 z3="0.324666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.684128"
                                 y3="1.702823"
                                 z3="-1.334458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.796168"
                                 y3="0.483811"
                                 z3="1.365957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.238692"
                                 y3="2.009944"
                                 z3="0.672942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.207975"
                                 y3="-0.775723"
                                 z3="-0.611464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.69494"
                                 y3="0.780949"
                                 z3="-1.321048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.139181"
                                 y3="1.220803"
                                 z3="0.739924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7326"
                                 y3="-1.535252"
                                 z3="-0.500088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.888431"
                                 y3="-0.720268"
                                 z3="-1.518222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.497709"
                                 y3="0.025136"
                                 z3="-1.405104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.886192"
                                 y3="2.153423"
                                 z3="-0.14709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.513539"
                                 y3="3.057236"
                                 z3="0.558048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.150764"
                                 y3="1.617917"
                                 z3="1.39191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.455186"
                                 y3="1.279644"
                                 z3="-1.572705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.217254"
                                 y3="-0.231623"
                                 z3="-2.137335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.475796"
                                 y3="0.036781"
                                 z3="-2.410375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.675845"
                                 y3="0.576886"
                                 z3="0.666771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.100272"
                                 y3="-1.062355"
                                 z3="0.093211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.091238"
                                 y3="-0.851578"
                                 z3="1.564707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.052315"
                                 y3="-1.440154"
                                 z3="0.900835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.662067"
                                 y3="-0.659573"
                                 z3="1.019302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.344013"
                                 y3="-1.414002"
                                 z3="1.555485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.120656"
                                 y3="-2.778974"
                                 z3="-0.844449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.915899 0.000000 4.449667 3.911062 0.000000 2.981411 4.560640 1.554089 0.000000 2.482154 4.932441 2.607993 1.545135 0.000000 1.486581 6.095051 3.978397 2.573387 1.544765 0.000000 2.495924 6.949690 5.214721 3.980667 2.609647 1.555431 0.000000 4.922600 2.499813 1.557705 2.607365 3.160373 4.608944 5.626993 0.000000 5.365839 4.471947 1.549186 2.547269 3.952808 5.113155 6.500071 2.569561 0.000000 3.881742 7.571326 5.473890 4.504296 3.084148 2.579832 1.548992 5.949278 6.824373 0.000000 2.936717 8.220761 6.504960 5.118388 3.955757 2.547645 1.547422 7.016919 7.649529 2.540951 0.000000 4.824832 1.475640 2.616965 3.172146 3.802402 4.974982 6.043479 1.540234 3.182573 6.699755 7.285459 0.000000 5.008359 4.648403 1.112061 2.163505 2.805991 4.220962 5.282613 2.149831 2.158980 5.219415 6.635008 3.524597 0.000000 2.619940 4.303787 2.200883 1.106751 2.179294 2.808430 4.280201 2.903448 2.815398 5.117520 5.243455 2.891092 3.093009 0.000000 3.279148 5.597106 2.171717 1.110055 2.166205 2.766611 4.216116 3.541181 2.704541 4.626764 5.165709 4.169526 2.492642 1.766389 0.000000 2.757308 4.207046 2.894240 2.200190 1.111522 2.170196 2.843699 2.853911 4.337252 3.412502 4.264884 3.315625 3.200932 2.550475 3.099863 0.000000 3.436404 5.488734 2.809988 2.172150 1.107625 2.177507 2.826608 3.446540 4.204547 2.695161 4.246836 4.436998 2.551469 3.087344 2.521526 1.778728 0.000000 2.040740 6.871351 4.224633 2.775426 2.181478 1.107665 2.183920 5.164475 5.146079 2.882718 2.740823 5.626003 4.376425 3.090526 2.506294 3.089000 2.554782 0.000000 2.721391 6.465970 5.388082 4.287865 2.856145 2.164078 1.114173 5.487106 6.758234 2.170262 2.173533 5.758156 5.539746 4.473359 4.772105 2.638754 3.192306 3.079873 0.000000 4.790215 2.762905 2.193640 2.879240 2.845060 4.308502 5.059400 1.111023 3.520573 5.268859 6.529773 2.168219 2.438622 3.310790 3.869999 2.284776 2.994384 5.008856 4.801533 0.000000 6.022465 2.670486 2.185074 3.546398 4.155547 5.648575 6.626989 1.107921 2.765571 6.804101 8.052758 2.153874 2.471579 3.897112 4.344989 3.873414 4.261059 6.148601 6.486186 1.777132 0.000000 6.381180 4.487597 2.206492 3.520473 4.797092 6.078014 7.391593 2.766792 1.106067 7.606271 8.619225 3.452358 2.542040 3.824286 3.741296 5.055467 4.924290 6.161306 7.585469 3.758876 2.502623 0.000000 5.559896 5.556533 2.198926 2.810802 4.223805 5.208887 6.623020 3.527949 1.105899 6.859660 7.664953 4.223120 2.470615 3.197592 2.506980 4.844169 4.359681 5.005334 7.052132 4.355593 3.743820 1.788372 0.000000 5.214884 4.272572 2.210502 2.798514 4.284608 5.274801 6.736831 2.917785 1.106088 7.288926 7.777642 2.960661 3.096984 2.613617 3.025023 4.585210 4.780177 5.344745 6.938019 3.940744 3.237377 1.787776 1.781297 0.000000 4.180079 8.116077 5.513979 4.526337 3.337964 2.796973 2.199987 6.251424 6.724387 1.107508 2.873383 7.105833 5.162208 5.229063 4.384176 3.961426 2.816201 2.661500 3.097786 5.705862 7.067151 7.529389 6.582220 7.248582 0.000000 4.679859 8.403125 6.540146 5.589525 4.134899 3.531537 2.191189 6.918517 7.916308 1.105453 2.703063 7.634245 6.262029 6.157865 5.725184 4.324193 3.754773 3.834912 2.565974 6.156417 7.753886 8.678442 7.961486 8.376399 1.784232 0.000000 4.272831 6.964913 4.974507 4.283473 2.845251 2.922866 2.221674 5.298632 6.412440 1.104355 3.515449 6.190356 4.608499 5.016599 4.557265 3.006535 2.216273 3.382248 2.487254 4.518356 6.057513 7.076547 6.544322 6.972484 1.790420 1.783050 0.000000 3.413800 8.880635 6.716115 5.305912 4.295014 2.871144 2.194431 7.443563 7.749812 2.756770 1.107250 7.825616 6.761798 5.517286 5.119215 4.839969 4.454287 2.618138 3.098207 7.038929 8.450093 8.743930 7.605998 7.928769 2.645587 2.954150 3.821094 0.000000 3.902699 8.870058 7.390148 6.075512 4.792027 3.513383 2.200155 7.780836 8.614765 2.827053 1.105674 8.056159 7.464083 6.227240 6.187055 4.951090 4.980447 3.794616 2.486263 7.180230 8.795048 9.547539 8.669326 8.772119 3.311577 2.538734 3.789976 1.787798 0.000000 2.513644 8.091193 6.644547 5.180597 4.208897 2.728552 2.198552 7.114726 7.683585 3.507563 1.103252 7.157458 6.948739 5.070454 5.266104 4.452101 4.746321 2.964044 2.564505 6.728903 8.196372 8.694807 7.740495 7.653421 3.845780 3.755708 4.381793 1.785655 1.796629 0.000000 3.881341 2.131674 2.909815 2.877413 3.329420 4.247520 5.305723 2.198683 3.629081 6.164171 6.435037 1.110845 3.874326 2.344330 3.904400 2.799541 4.173425 4.967416 4.986686 2.529215 3.090889 4.168339 4.533955 3.286266 6.621803 7.070963 5.800796 7.027900 7.207946 6.207285 0.000000 5.326668 2.042595 2.884151 3.529811 4.495932 5.597855 6.817481 2.194334 2.870805 7.517182 7.976044 1.101775 3.877286 3.104976 4.354972 4.201204 5.151296 6.104780 6.630771 3.096530 2.524596 3.053465 3.917466 2.363732 7.818846 8.498894 7.065476 8.436462 8.820344 7.774836 1.792942 0.000000 0.992727 5.381863 4.599982 3.308743 2.675260 2.023370 2.683867 4.749089 5.618426 4.113612 3.261988 4.477668 5.218813 2.866704 3.873918 2.528567 3.676078 2.870475 2.483597 4.514159 5.854782 6.555938 5.988953 5.424234 4.636632 4.826018 4.371927 3.981778 4.046157 2.804220 3.458944 5.090923 0.000000 5.864515 0.991007 4.142306 4.705566 4.765937 5.925063 6.580328 2.649104 4.984757 7.122590 7.898173 2.023057 4.731831 4.575468 5.791539 3.891925 5.240131 6.795170 5.993833 2.492111 2.884361 5.039930 6.032987 4.933037 7.761729 7.874355 6.457622 8.621543 8.450423 7.844125 2.445365 2.873770 5.249391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H22O2</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="-1.61096"
                                 y3="-0.514484"
                                 z3="-1.717596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.688136"
                                 y3="-2.267083"
                                 z3="0.243486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.923859"
                                 y3="1.221696"
                                 z3="0.353701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.600904"
                                 y3="1.02018"
                                 z3="-0.436473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.518253"
                                 y3="0.306428"
                                 z3="0.354405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.840503"
                                 y3="0.206638"
                                 z3="-0.438058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.017536"
                                 y3="-0.444381"
                                 z3="0.343051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.577665"
                                 y3="-0.107298"
                                 z3="0.836149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.917063"
                                 y3="2.079859"
                                 z3="-0.469147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.298105"
                                 y3="0.267872"
                                 z3="1.689659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.295839"
                                 y3="-0.466865"
                                 z3="-0.528702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.958104"
                                 y3="-1.09689"
                                 z3="-0.281122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.67575"
                                 y3="1.794421"
                                 z3="1.274086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.792274"
                                 y3="0.472344"
                                 z3="-1.378891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.226964"
                                 y3="2.019785"
                                 z3="-0.741725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.20325"
                                 y3="-0.719312"
                                 z3="0.644426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.698205"
                                 y3="0.859642"
                                 z3="1.296957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.146573"
                                 y3="1.21569"
                                 z3="-0.777258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.723737"
                                 y3="-1.496248"
                                 z3="0.563596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.893575"
                                 y3="-0.619143"
                                 z3="1.546365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.49862"
                                 y3="0.130425"
                                 z3="1.40432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.874301"
                                 y3="2.213243"
                                 z3="0.068709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.496092"
                                 y3="3.083046"
                                 z3="-0.667672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.140553"
                                 y3="1.617631"
                                 z3="-1.448856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.46095"
                                 y3="1.352086"
                                 z3="1.533022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.214194"
                                 y3="-0.141614"
                                 z3="2.153479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.474016"
                                 y3="0.146169"
                                 z3="2.414686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.679583"
                                 y3="0.560987"
                                 z3="-0.67791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.094478"
                                 y3="-1.058419"
                                 z3="-0.044188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.087853"
                                 y3="-0.896219"
                                 z3="-1.523469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.059407"
                                 y3="-1.426351"
                                 z3="-0.844837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.664728"
                                 y3="-0.641824"
                                 z3="-0.993517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.337559"
                                 y3="-1.442852"
                                 z3="-1.496481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.136579"
                                 y3="-2.694386"
                                 z3="0.947257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3370741 0.3520662 0.3301304</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= 6786 NPrTT= 33214 LenC2= 6288 LenP2D= 20780.</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= 164 RedAO= T EigKep= 1.68D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34.</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">-543.614101684513</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.710271866226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096170181713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.957164835926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246892969699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.964704934416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007540098490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969021724397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004316789981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969056717231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034992835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969061279791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004562559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969207712304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146432513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969207971566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969208058012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969208127236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969208129379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969208129489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969208129497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.969208129489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-543.969208129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.410841568678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.777093866724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.370615170676e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884749.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101554 IEndB=      101554 NGot=   402653184 MDV=   311014416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014416 LenY=   310987079</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=  13530 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652676 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=93792992.</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= 13530 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 9.51D+01 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 7.40D+00 4.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 1.31D-02 1.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 1.45D-06 1.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 7.01D-11 1.06D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 2.17D-15 4.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 105 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 115.66 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">131.824 1.471 110.230 -1.889 -1.276 104.917</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">175.159 -4.695 179.330 -2.735 -2.070 174.597</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">PT1434.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T10:36:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.75409 -18.75295 -9.94583 -9.93669 -9.90674 -9.90459 -9.89589 -9.89325 -9.88775 -9.88773 -9.88120 -9.87683 -0.92057 -0.91769 -0.74120 -0.72515 -0.68085 -0.64651 -0.61306 -0.60316 -0.57230 -0.54392 -0.51670 -0.49196 -0.44579 -0.43342 -0.41978 -0.40540 -0.40225 -0.39527 -0.37706 -0.37366 -0.35404 -0.35105 -0.34140 -0.33699 -0.33511 -0.31859 -0.31091 -0.30640 -0.29769 -0.28771 -0.28757 -0.27910 -0.27082 -0.26199 -0.25972 -0.21477 -0.21101</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">0.03780 0.04329 0.07234 0.08031 0.08907 0.10034 0.10474 0.11592 0.12005 0.12420 0.12780 0.13195 0.14166 0.14457 0.14964 0.15346 0.16046 0.17037 0.17349 0.17525 0.17949 0.19017 0.19310 0.19585 0.19934 0.20775 0.21495 0.22094 0.23002 0.23716 0.24103 0.25415 0.26815 0.27680 0.27908 0.28474 0.30089 0.30648 0.31313 0.33420 0.33801 0.34637 0.35675 0.36335 0.37768 0.38571 0.40093 0.40735 0.41547 0.43425 0.43802 0.44693 0.46174 0.47835 0.48601 0.49080 0.50491 0.52301 0.54327 0.55708 0.58456 0.60414 0.66773 0.69671 0.74625 0.76484 0.79556 0.82696 0.85156 0.85297 0.86423 0.88508 0.90767 0.94857 0.96050 0.96984 0.97900 1.00674 1.02734 1.04217 1.05064 1.06273 1.06482 1.07863 1.08330 1.08985 1.10576 1.12734 1.13456 1.14107 1.16970 1.18886 1.19950 1.23807 1.26022 1.26875 1.28819 1.31817 1.35319 1.40165 1.51503 1.65348 1.67896 22.45288 22.50622 22.56936 22.59770 22.63649 22.64048 22.65622 22.67138 22.67648 22.69109 41.49178 41.51256</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.440362 -0.438799 -0.014105 -0.382111 -0.459579 -0.070690 -0.056512 -0.445702 -0.739888 -0.728896 -0.711241 -0.340905 0.190356 0.219270 0.189466 0.197397 0.214109 0.205926 0.185419 0.192684 0.218746 0.216030 0.215637 0.212074 0.210233 0.217763 0.220922 0.203861 0.208512 0.244801 0.193139 0.229518 0.316237 0.326687</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.124125 -0.112112 0.176251 0.026626 -0.048072 0.135236 0.128907 -0.034272 -0.096147 -0.079977 -0.054066 0.081752</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">-7.02346888e-01 1.51007739e-01 9.57851117e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.31823953e+02 1.47051520e+00 1.10230058e+02 -1.88925686e+00 -1.27647697e+00 1.04917031e+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">-20.5099 -4.2658 -0.0006 -0.0003 0.0006 9.0707 13.3420 27.0151 63.0803</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">6.6793 25.9420 62.8363 74.1809 85.7993 103.6515 159.3873 196.2422 203.5784 212.9165 218.0431 233.6140 246.4475 283.5803 292.0964 308.5683 343.8908 363.6057 381.2618 400.3147 461.9263 472.8752 540.1238 544.1420 761.3709 780.6180 798.6707 837.3229 871.1380 918.9761 925.8354 937.8159 950.2510 956.3289 975.4138 981.1206 1009.7839 1037.4185 1062.5723 1079.3059 1089.8461 1110.3016 1130.4677 1152.0183 1158.6108 1175.4150 1189.7369 1234.2210 1246.0054 1261.5041 1282.0899 1292.6160 1299.3780 1310.6383 1324.1314 1331.8616 1343.8777 1352.5450 1353.5178 1357.5281 1377.8346 1384.2423 1390.3761 1396.9068 1452.9204 1463.4182 1467.1799 1471.8957 1475.3073 1477.1507 1483.2678 1484.8038 1487.1398 1492.4106 2930.3645 2945.1743 2948.8836 2955.5000 2964.2982 2970.5666 2972.9921 2973.7995 2976.3176 3007.1777 3022.5461 3024.0290 3046.4583 3062.8761 3066.6882 3069.1122 3069.3690 3077.5629 3085.9402 3093.5693 3531.4308 3553.6703</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.4732 3.8806 2.1841 3.1192 3.0447 2.7451 2.1096 1.5173 1.5801 1.3386 1.4835 2.3750 1.5564 1.0975 1.5222 2.1455 2.3760 2.4838 2.4028 2.4819 2.9833 3.1192 2.6289 2.2349 1.3013 1.7773 1.6267 2.2974 2.6767 1.2704 1.6656 2.3372 1.5940 1.4371 1.8471 1.8955 2.6974 3.3561 1.8317 1.5568 1.4443 1.8152 2.1524 1.4978 2.1975 1.6607 1.5853 1.5864 1.3413 1.3636 1.1568 1.1821 1.3176 1.3277 1.3904 1.3897 1.4829 1.4153 1.2576 1.3629 1.2061 1.2955 1.2091 1.2067 1.0817 1.0731 1.0486 1.0495 1.0679 1.0596 1.0732 1.0592 1.0689 1.0518 1.0822 1.0751 1.0657 1.0698 1.0680 1.0550 1.0365 1.0462 1.0369 1.0861 1.0921 1.0947 1.0990 1.0990 1.0991 1.0986 1.0989 1.0993 1.0954 1.0989 1.0656 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0001 0.0015 0.0051 0.0101 0.0132 0.0174 0.0316 0.0344 0.0386 0.0358 0.0416 0.0764 0.0557 0.0520 0.0765 0.1204 0.1656 0.1935 0.2058 0.2343 0.3751 0.4110 0.4519 0.3899 0.4444 0.6381 0.6113 0.9490 1.1968 0.6321 0.8412 1.2111 0.8480 0.7744 1.0354 1.0750 1.6205 2.1281 1.2185 1.0685 1.0108 1.3184 1.6207 1.1712 1.7381 1.3518 1.3221 1.4238 1.2269 1.2785 1.1203 1.1637 1.3107 1.3438 1.4363 1.4525 1.5780 1.5254 1.3574 1.4799 1.3491 1.4626 1.3771 1.3874 1.3454 1.3540 1.3300 1.3396 1.3694 1.3622 1.3911 1.3758 1.3928 1.3802 5.4752 5.4943 5.4601 5.5060 5.5293 5.4852 5.3977 5.4510 5.4117 5.7866 5.8786 5.8983 6.0095 6.0745 6.0900 6.0970 6.0995 6.1345 6.1459 6.1960 7.8297 7.9322</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5525 1.8513 3.4319 2.2108 0.9220 0.3444 1.3020 0.0941 1.0401 0.3814 0.8644 1.7848 4.7564 164.7297 36.6957 72.6361 27.0046 6.3021 1.3546 7.3267 1.3718 11.7986 8.9099 3.8059 7.5070 2.9697 13.8727 7.2328 7.1308 4.8796 23.9161 63.9305 13.3466 7.3208 34.1302 4.7549 48.7041 10.9776 13.9443 19.7598 11.0428 2.2095 5.7939 9.4527 0.4208 2.4295 23.1321 11.4781 4.0206 13.7141 5.7141 3.3874 0.4982 0.3921 12.2548 1.8398 3.0227 4.4593 10.7773 20.8222 20.6748 8.0655 21.4311 20.1543 3.8336 7.0367 7.0750 2.8267 7.4561 4.5460 5.2650 2.0977 23.9456 25.8909 23.8891 12.2149 12.6070 62.6430 69.4768 23.4643 28.8178 40.2401 33.2941 10.6386 23.0152 35.3392 59.7307 2.8972 58.8796 72.3666 73.7554 44.3846 37.6545 22.1684 3.9732 5.9910</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.00 0.16 -0.07 -0.15 -0.03 0.12 0.02 0.06 -0.05 0.01 0.05 -0.03 0.04 0.01 -0.03 0.02 0.04 0.00 0.07 -0.07 -0.02 -0.01 0.07 0.02 0.04 -0.01 -0.11 0.09 -0.21 0.06 0.04 -0.02 0.02 -0.15 -0.05 0.08 0.05 0.12 -0.08 0.01 0.08 -0.04 -0.01 0.05 0.00 0.06 -0.01 -0.09 0.06 -0.05 0.00 -0.02 0.06 0.10 0.10 -0.08 -0.13 0.02 0.17 0.12 0.05 0.07 -0.08 0.03 0.03 -0.10 0.05 -0.03 -0.20 0.05 -0.10 -0.06 0.04 -0.20 0.17 0.12 -0.29 0.06 0.12 -0.25 0.02 0.01 -0.02 0.13 0.07 -0.09 0.00 0.01 0.07 -0.02 -0.23 -0.08 0.20 -0.21 -0.15 -0.04 0.04 0.15 -0.16 -0.08 0.07 0.23 -0.14 0.11 -0.08 0.17 0.04 0.14 -0.03 -0.05 -0.04 -0.01 -0.11 -0.07 -0.02 -0.09 -0.06 -0.06 0.02 -0.02 -0.05 0.01 -0.01 -0.01 -0.02 0.02 -0.04 -0.04 -0.03 0.05 -0.09 0.06 -0.09 0.15 0.05 0.21 0.03 0.05 -0.08 -0.04 -0.06 0.03 -0.15 -0.04 -0.01 -0.13 -0.12 -0.07 -0.12 -0.12 0.04 -0.11 -0.04 -0.03 0.06 0.07 -0.09 -0.02 -0.12 -0.06 -0.08 -0.08 -0.10 0.04 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                        z3="-0.157284"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.930047"
                        y3="1.162872"
                        z3="-0.393896"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.606828"
                        y3="0.997769"
                        z3="0.404242"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.517047"
                        y3="0.261684"
                        z3="-0.358992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.839001"
                        y3="0.198318"
                        z3="0.437702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.020397"
                        y3="-0.4744"
                        z3="-0.318022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.576054"
                        y3="-0.186507"
                        z3="-0.827827"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.928796"
                        y3="2.045136"
                        z3="0.396096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.298453"
                        y3="0.189533"
                        z3="-1.68961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.297898"
                        y3="-0.457848"
                        z3="0.555037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95222"
                        y3="-1.136549"
                        z3="0.324666"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.684128"
                        y3="1.702823"
                        z3="-1.334458"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.796168"
                        y3="0.483811"
                        z3="1.365957"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.238692"
                        y3="2.009944"
                        z3="0.672942"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.207975"
                        y3="-0.775723"
                        z3="-0.611464"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69494"
                        y3="0.780949"
                        z3="-1.321048"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.139181"
                        y3="1.220803"
                        z3="0.739924"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7326"
                        y3="-1.535252"
                        z3="-0.500088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.888431"
                        y3="-0.720268"
                        z3="-1.518222"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.497709"
                        y3="0.025136"
                        z3="-1.405104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.886192"
                        y3="2.153423"
                        z3="-0.14709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.513539"
                        y3="3.057236"
                        z3="0.558048"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.150764"
                        y3="1.617917"
                        z3="1.39191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.455186"
                        y3="1.279644"
                        z3="-1.572705"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.217254"
                        y3="-0.231623"
                        z3="-2.137335"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.475796"
                        y3="0.036781"
                        z3="-2.410375"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.675845"
                        y3="0.576886"
                        z3="0.666771"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.100272"
                        y3="-1.062355"
                        z3="0.093211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.091238"
                        y3="-0.851578"
                        z3="1.564707"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.052315"
                        y3="-1.440154"
                        z3="0.900835"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.662067"
                        y3="-0.659573"
                        z3="1.019302"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.344013"
                        y3="-1.414002"
                        z3="1.555485"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.120656"
                        y3="-2.778974"
                        z3="-0.844449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,4,5,8,12,7,3,6,2,1/E:(1,2)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s6;s3;s3;s7;s7;s2s8;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
