<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027904</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.5230"
                        y3="0.1615"
                        z3="-0.2171"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.3882"
                        y3="0.4095"
                        z3="-0.1465"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1681"
                        y3="-0.4931"
                        z3="0.0486"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.7210"
                        y3="-0.3135"
                        z3="0.0679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1323"
                        y3="0.2832"
                        z3="-0.1540"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.9376"
                        y3="0.6048"
                        z3="-0.0545"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3521"
                        y3="-0.6146"
                        z3="-0.0033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.2290"
                        y3="-0.1443"
                        z3="0.2374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7011"
                        y3="-0.6198"
                        z3="-0.0705"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.8884"
                        y3="0.2534"
                        z3="-0.3073"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.8471"
                        y3="0.4728"
                        z3="0.5993"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.3702"
                        y3="0.8336"
                        z3="-1.1582"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.3244"
                        y3="1.2537"
                        z3="0.5514"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.2162"
                        y3="-1.3278"
                        z3="-0.6610"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1866"
                        y3="-0.9235"
                        z3="1.0570"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.8077"
                        y3="-1.1317"
                        z3="-0.6577"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7179"
                        y3="-0.7737"
                        z3="1.0639"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1974"
                        y3="1.1103"
                        z3="0.5640"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1460"
                        y3="0.7475"
                        z3="-1.1482"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.8428"
                        y3="1.4427"
                        z3="0.6459"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.9820"
                        y3="1.0285"
                        z3="-1.0644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.3140"
                        y3="-1.4283"
                        z3="-0.7371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3757"
                        y3="-1.0475"
                        z3="1.0038"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.3680"
                        y3="-0.9740"
                        z3="-0.4632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.0870"
                        y3="0.5285"
                        z3="0.1418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.2269"
                        y3="-0.5494"
                        z3="1.2544"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7276"
                        y3="-1.0629"
                        z3="0.9321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7006"
                        y3="-1.4292"
                        z3="-0.8097"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.9717"
                        y3="0.7312"
                        z3="-1.2799"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.6873"
                        y3="1.1173"
                        z3="0.3649"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.8129"
                        y3="0.0187"
                        z3="1.5835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
               </bondArray>
               <formula concise="C 10 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/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-16546.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=000027904.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">000027904</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 9 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 25 26 10 27 28 11 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4209 1.4212 1.5302 1.5314 1.0971 1.0972 1.528 1.0966 1.0966 1.5292 1.097 1.0972 1.5221 1.0972 1.0974 1.5212 1.0962 1.0961 1.0964 1.0965 1.0948 1.0945 1.0947 1.4927 1.0965 1.0962 1.3376 1.0868 1.0846 1.0844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 1 1 1 5 5 22 6 6 6 24 24 25 1 1 1 10 10 27 9 9 11 10 10 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 2 2 2 2 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">9 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 11 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">111.5487 113.4302 109.421 109.0501 109.0191 108.9548 106.7486 111.2237 109.3603 109.5922 109.7698 109.6152 107.1912 113.4348 109.1664 108.8242 109.3944 109.0741 106.7275 111.6687 110.2864 110.2255 109.409 109.2245 105.8538 111.3661 109.8207 109.762 109.1002 109.4369 107.2614 108.8639 109.4692 109.6402 110.1001 109.9426 108.813 110.989 110.2442 111.0304 108.0854 108.319 108.0664 108.7467 109.6646 109.6329 111.237 108.9855 108.5565 123.9529 117.3934 118.653 120.4135 121.5902 117.9963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">9 9 9 7 7 7 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 27 27 28 28 9 9 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 7 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">5 22 23 10 27 28 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 11 29 11 29 11 29 30 31 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">179.1608 -60.4427 58.8536 179.9984 -58.1653 60.9316 -179.0512 59.5455 -57.6865 58.9846 -62.4186 -179.6506 -57.439 -178.8423 63.9257 176.9603 -60.7755 55.3551 -60.8521 61.4121 177.5427 55.2949 177.5591 -66.3103 -178.2941 59.8295 -56.6948 -57.1304 -179.0068 64.4689 60.3546 -61.5218 -178.0461 -177.0538 -56.0897 61.5978 60.8087 -178.2272 -60.5397 -55.5884 65.3757 -176.9368 179.3656 59.3591 -60.514 -58.2536 -178.2601 61.8668 57.1895 -62.817 177.3099 -60.1039 -179.8316 60.4379 178.5112 58.7835 -60.9469 61.4338 -58.2938 -178.0243 120.1373 -60.1616 -0.7366 178.9645 -120.3911 59.31 179.8559 -0.1684 0.1583 -179.866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5671 NPrTT= 27786 LenC2= 4881 LenP2D= 16012.</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= 150 RedAO= T EigKep= 1.67D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 8 out of a maximum of 165</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="87">0.00188 0.00336 0.00366 0.00387 0.00393 0.00469 0.00485 0.00975 0.01414 0.01801 0.02937 0.03325 0.03454 0.03468 0.03524 0.03544 0.03593 0.04810 0.04818 0.04850 0.04880 0.04892 0.05371 0.05533 0.05614 0.05758 0.06622 0.07213 0.08375 0.08413 0.08444 0.08454 0.08461 0.11258 0.11416 0.12211 0.12231 0.12273 0.12285 0.12295 0.13578 0.13885 0.15763 0.15996 0.16000 0.16005 0.16011 0.16080 0.21457 0.21835 0.21882 0.21911 0.21915 0.22018 0.22108 0.23807 0.25730 0.29341 0.29462 0.29587 0.29944 0.30156 0.30716 0.32786 0.33793 0.33979 0.33988 0.33996 0.33999 0.34009 0.34034 0.34062 0.34078 0.34084 0.34100 0.34115 0.34118 0.34234 0.34268 0.34295 0.34936 0.35361 0.35453 0.36178 0.38211 0.42472 0.59203</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.59090475D-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">0.00183415 0.00000266 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000164 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.77688 2.78145 2.92077 2.91980 2.09766 2.09759 2.92092 2.09816 2.09834 2.92161 2.09825 2.09833 2.89355 2.09229 2.09246 2.91778 2.09609 2.09619 2.10702 2.10618 2.09112 2.08934 2.09102 2.84766 2.10200 2.10961 2.56146 2.07630 2.07014 2.07357 1.95898 1.97801 1.90646 1.90560 1.90793 1.90764 1.85410 1.96814 1.90525 1.90424 1.91429 1.91281 1.85568 1.97649 1.90958 1.90869 1.90570 1.90533 1.85404 1.96572 1.92051 1.92046 1.89450 1.89655 1.86298 1.97205 1.90439 1.90475 1.91248 1.91223 1.85419 1.88039 1.91820 1.92029 1.93343 1.92987 1.88199 1.93689 1.94715 1.93694 1.88131 1.87756 1.88119 1.88553 1.93206 1.90329 1.93809 1.92281 1.88206 2.17359 2.00580 2.10366 2.12115 2.12431 2.03772 3.13562 -1.03933 1.03049 3.04781 -1.10985 0.95800 -3.13599 1.01485 -1.00625 1.01543 -1.11692 -3.13802 -1.00521 -3.13756 1.12453 3.13885 -1.01421 1.00983 -1.01339 1.11674 3.14077 1.00921 3.13934 -1.11981 3.13195 1.01568 -1.03237 -1.02398 -3.14026 1.09488 1.00705 -1.10922 3.12592 -3.13649 -1.00443 1.01470 1.01440 -3.13673 -1.11759 -1.00559 1.12646 -3.13759 -3.13389 1.05064 -1.03479 -1.00287 -3.10152 1.09624 1.01688 -1.08177 3.11598 -1.03841 -3.13669 1.04833 3.11727 1.01898 -1.07918 1.08939 -1.00889 -3.10705 2.31715 -0.84240 0.19535 -2.96419 -1.88858 1.23506 3.10559 -0.03718 -0.01710 3.12331</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">-0.00025 -0.00038 0.00000 -0.00005 0.00004 0.00003 -0.00009 0.00008 0.00006 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00005 0.00015 0.00012 0.00004 -0.00001 0.00003 0.00003 0.00013 0.00017 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00012 0.00004 0.00005 0.00003 0.00004 -0.00003 0.00012 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00009 0.00002 0.00005 0.00002 0.00003 -0.00003 -0.00015 0.00002 -0.00002 0.00003 -0.00006 0.00021 0.00004 -0.00004 -0.00002 0.00006 0.00003 -0.00008 -0.00004 0.00013 0.00004 0.00002 0.00016 -0.00032 -0.00008 0.00001 -0.00002 0.00006 -0.00002 0.00006 0.00001 0.00020 0.00011 -0.00002 0.00006 -0.00034 -0.00005 -0.00014 0.00019 0.00008 0.00001 -0.00009 0.00030 0.00039 0.00010 0.00154 0.00164 0.00140 -0.00043 -0.00045 -0.00039 -0.00042 -0.00044 -0.00037 -0.00043 -0.00045 -0.00039 -0.00032 -0.00034 -0.00034 -0.00033 -0.00035 -0.00035 -0.00033 -0.00035 -0.00034 0.00032 0.00037 0.00012 0.00037 0.00043 0.00017 0.00026 0.00032 0.00006 -0.00036 -0.00028 -0.00041 -0.00034 -0.00026 -0.00039 -0.00033 -0.00025 -0.00038 -0.00027 -0.00042 -0.00014 -0.00033 -0.00048 -0.00020 -0.00010 -0.00025 0.00003 0.00023 0.00021 0.00014 0.00021 0.00018 0.00011 0.00026 0.00023 0.00016 0.00117 0.00105 0.00094 0.00081 0.00134 0.00122 -0.00026 -0.00012 -0.00013 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">0.00008 0.00005 -0.00003 0.00003 -0.00001 0.00001 0.00012 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00005 0.00002 -0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00006 -0.00005 0.00004 0.00005 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00005 0.00001 -0.00004 -0.00011 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00010 -0.00004 -0.00012 -0.00004 0.00005 0.00005 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00010 0.00010 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00004 -0.00002 0.00045 0.00044 0.00040 0.00164 0.00175 0.00171 -0.00011 -0.00016 -0.00004 -0.00012 -0.00018 -0.00005 -0.00008 -0.00014 -0.00001 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 -0.00009 -0.00008 -0.00010 0.00025 0.00019 0.00026 0.00025 0.00019 0.00026 0.00024 0.00017 0.00025 -0.00032 -0.00036 -0.00033 -0.00033 -0.00037 -0.00034 -0.00032 -0.00036 -0.00033 -0.00011 -0.00010 -0.00016 -0.00003 -0.00002 -0.00009 -0.00017 -0.00016 -0.00023 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00066 0.00056 0.00061 0.00051 0.00052 0.00043 -0.00012 0.00004 -0.00002 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">-0.00017 -0.00033 -0.00004 -0.00002 0.00003 0.00004 0.00003 0.00006 0.00005 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00006 0.00005 0.00005 0.00013 0.00009 0.00004 0.00000 0.00003 0.00007 0.00014 0.00014 -0.00007 0.00003 0.00002 0.00004 0.00001 -0.00006 0.00002 0.00004 0.00002 0.00003 -0.00005 0.00018 -0.00005 -0.00005 -0.00001 0.00002 -0.00011 -0.00007 0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00012 0.00005 0.00003 0.00004 -0.00010 0.00010 0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00007 0.00007 0.00009 -0.00008 -0.00002 0.00021 -0.00027 -0.00006 -0.00003 -0.00001 0.00006 -0.00002 0.00006 -0.00003 0.00021 0.00000 0.00008 0.00007 -0.00033 -0.00008 -0.00011 0.00018 0.00014 -0.00002 -0.00011 0.00075 0.00083 0.00050 0.00318 0.00339 0.00311 -0.00054 -0.00061 -0.00042 -0.00054 -0.00061 -0.00042 -0.00051 -0.00059 -0.00040 -0.00039 -0.00040 -0.00041 -0.00040 -0.00040 -0.00041 -0.00042 -0.00043 -0.00044 0.00057 0.00056 0.00038 0.00062 0.00061 0.00043 0.00050 0.00049 0.00031 -0.00068 -0.00064 -0.00073 -0.00067 -0.00063 -0.00073 -0.00065 -0.00061 -0.00071 -0.00037 -0.00052 -0.00031 -0.00036 -0.00050 -0.00029 -0.00027 -0.00041 -0.00020 0.00022 0.00020 0.00015 0.00020 0.00018 0.00013 0.00026 0.00024 0.00019 0.00183 0.00161 0.00154 0.00133 0.00186 0.00164 -0.00038 -0.00008 -0.00015 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.77671 2.78112 2.92073 2.91978 2.09769 2.09763 2.92096 2.09823 2.09839 2.92163 2.09829 2.09836 2.89357 2.09228 2.09245 2.91772 2.09614 2.09624 2.10715 2.10627 2.09116 2.08934 2.09105 2.84773 2.10213 2.10975 2.56139 2.07633 2.07016 2.07362 1.95899 1.97795 1.90648 1.90564 1.90796 1.90768 1.85405 1.96833 1.90520 1.90419 1.91428 1.91283 1.85557 1.97643 1.90960 1.90873 1.90571 1.90536 1.85400 1.96560 1.92056 1.92050 1.89455 1.89645 1.86308 1.97211 1.90437 1.90474 1.91249 1.91225 1.85412 1.88046 1.91829 1.92021 1.93342 1.93008 1.88172 1.93683 1.94713 1.93692 1.88137 1.87753 1.88125 1.88551 1.93227 1.90329 1.93816 1.92288 1.88173 2.17351 2.00569 2.10384 2.12129 2.12429 2.03761 3.13637 -1.03850 1.03099 3.05099 -1.10647 0.96111 -3.13653 1.01424 -1.00668 1.01489 -1.11753 -3.13844 -1.00572 -3.13814 1.12413 3.13845 -1.01461 1.00941 -1.01379 1.11633 3.14036 1.00879 3.13891 -1.12025 3.13252 1.01624 -1.03199 -1.02336 -3.13965 1.09532 1.00755 -1.10873 3.12623 -3.13716 -1.00507 1.01397 1.01374 -3.13736 -1.11832 -1.00624 1.12585 -3.13830 -3.13427 1.05012 -1.03510 -1.00322 -3.10202 1.09595 1.01661 -1.08218 3.11579 -1.03819 -3.13649 1.04848 3.11747 1.01917 -1.07905 1.08965 -1.00865 -3.10686 2.31898 -0.84078 0.19689 -2.96287 -1.88672 1.23671 3.10521 -0.03727 -0.01725 3.12346</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">0.000036 0.000009 0.009483 0.001834</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">-1.642461e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 9 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 25 26 10 27 28 11 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4695 1.4719 1.5456 1.5451 1.11 1.11 1.5457 1.1103 1.1104 1.546 1.1103 1.1104 1.5312 1.1072 1.1073 1.544 1.1092 1.1093 1.115 1.1145 1.1066 1.1056 1.1065 1.5069 1.1123 1.1164 1.3555 1.0987 1.0955 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 1 1 1 5 5 22 6 6 6 24 24 25 1 1 1 10 10 27 9 9 11 10 10 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 2 2 2 2 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">9 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 11 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">112.2414 113.3319 109.232 109.183 109.3164 109.2999 106.232 112.7663 109.1627 109.105 109.6809 109.5958 106.3225 113.2448 109.4108 109.3601 109.1884 109.1676 106.2284 112.6276 110.0369 110.0344 108.5471 108.6644 106.7407 112.9904 109.1136 109.1341 109.5769 109.5628 106.2373 107.7384 109.9047 110.0247 110.7776 110.5733 107.8301 110.9754 111.5638 110.9782 107.7909 107.5761 107.7841 108.0331 110.699 109.0504 111.0442 110.1687 107.8342 124.5375 114.9238 120.5307 121.533 121.714 116.753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 9 7 7 7 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 27 27 28 28 9 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 7 7 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">5 22 23 10 27 28 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 11 29 11 29 11 29 30 31 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">179.6579 -59.5493 59.0427 174.6268 -63.5899 54.8895 -179.6787 58.1467 -57.654 58.1799 -63.9947 -179.7954 -57.5942 -179.7688 64.4305 179.8426 -58.11 57.8588 -58.063 63.9843 179.9531 57.8233 179.8707 -64.1605 179.4476 58.1939 -59.1503 -58.6699 -179.9236 62.7322 57.6999 -63.5538 179.102 -179.7074 -57.5497 58.1382 58.1211 -179.7212 -64.0333 -57.616 64.5416 -179.7705 -179.5589 60.1973 -59.289 -57.46 -177.7039 62.8099 58.2628 -61.981 178.5327 -59.4962 -179.719 60.0651 178.6061 58.3834 -61.8325 62.4176 -57.8051 -178.021 132.7628 -48.2658 11.1928 -169.8358 -108.2074 70.764 177.9372 -2.1305 -0.9799</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.5230"
                                 y3="0.1615"
                                 z3="-0.2171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.3882"
                                 y3="0.4095"
                                 z3="-0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.1681"
                                 y3="-0.4931"
                                 z3="0.0486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.7210"
                                 y3="-0.3135"
                                 z3="0.0679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1323"
                                 y3="0.2832"
                                 z3="-0.1540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.9376"
                                 y3="0.6048"
                                 z3="-0.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.3521"
                                 y3="-0.6146"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.2290"
                                 y3="-0.1443"
                                 z3="0.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.7011"
                                 y3="-0.6198"
                                 z3="-0.0705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.8884"
                                 y3="0.2534"
                                 z3="-0.3073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.8471"
                                 y3="0.4728"
                                 z3="0.5993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.3702"
                                 y3="0.8336"
                                 z3="-1.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.3244"
                                 y3="1.2537"
                                 z3="0.5514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.2162"
                                 y3="-1.3278"
                                 z3="-0.6610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1866"
                                 y3="-0.9235"
                                 z3="1.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.8077"
                                 y3="-1.1317"
                                 z3="-0.6577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7179"
                                 y3="-0.7737"
                                 z3="1.0639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1974"
                                 y3="1.1103"
                                 z3="0.5640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1460"
                                 y3="0.7475"
                                 z3="-1.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.8428"
                                 y3="1.4427"
                                 z3="0.6459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.9820"
                                 y3="1.0285"
                                 z3="-1.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.3140"
                                 y3="-1.4283"
                                 z3="-0.7371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3757"
                                 y3="-1.0475"
                                 z3="1.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.3680"
                                 y3="-0.9740"
                                 z3="-0.4632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.0870"
                                 y3="0.5285"
                                 z3="0.1418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.2269"
                                 y3="-0.5494"
                                 z3="1.2544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7276"
                                 y3="-1.0629"
                                 z3="0.9321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7006"
                                 y3="-1.4292"
                                 z3="-0.8097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.9717"
                                 y3="0.7312"
                                 z3="-1.2799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.6873"
                                 y3="1.1173"
                                 z3="0.3649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.8129"
                                 y3="0.0187"
                                 z3="1.5835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.1142608 0.2126743 0.2107619</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0397 -1.5786 1.5389 -3.1226 0.9187 -0.3389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.5650 2.9058 -1.9547 9.2520 10.4168 0.5851 15.0855 -0.0328 -2.6148 -5.1544</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6658.8407 -236.2559 -155.3201 74.2732 38.2777 -1.7575 6.8868 -2.0531 -2.2429 -1158.7238 -1097.4413 -61.6513 -17.5342 -7.1778 -0.7674</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.553957"
                                 y3="0.189523"
                                 z3="-0.128614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.437909"
                                 y3="0.427075"
                                 z3="-0.094511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.202895"
                                 y3="-0.488225"
                                 z3="0.06629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.779232"
                                 y3="-0.31628"
                                 z3="0.094146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.131494"
                                 y3="0.270002"
                                 z3="-0.117138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.013092"
                                 y3="0.601908"
                                 z3="-0.0633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.353019"
                                 y3="-0.636874"
                                 z3="0.056139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.349878"
                                 y3="-0.14529"
                                 z3="0.133447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.79428"
                                 y3="-0.587737"
                                 z3="0.025961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.954337"
                                 y3="0.312974"
                                 z3="-0.31136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.075568"
                                 y3="0.43608"
                                 z3="0.440288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.416593"
                                 y3="0.896598"
                                 z3="-1.10013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.373271"
                                 y3="1.258819"
                                 z3="0.63769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.265788"
                                 y3="-1.317712"
                                 z3="-0.669074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.228271"
                                 y3="-0.959597"
                                 z3="1.071346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.846848"
                                 y3="-1.147361"
                                 z3="-0.639066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.80098"
                                 y3="-0.78697"
                                 z3="1.099602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.200986"
                                 y3="1.098043"
                                 z3="0.614565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.171344"
                                 y3="0.72966"
                                 z3="-1.123714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.941767"
                                 y3="1.434405"
                                 z3="0.666216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.993016"
                                 y3="1.068584"
                                 z3="-1.069413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.34177"
                                 y3="-1.462927"
                                 z3="-0.692662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.358606"
                                 y3="-1.096644"
                                 z3="1.071414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.456327"
                                 y3="-0.966629"
                                 z3="-0.60043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.215551"
                                 y3="0.53149"
                                 z3="0.010956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.409605"
                                 y3="-0.590807"
                                 z3="1.14455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.883811"
                                 y3="-0.983415"
                                 z3="1.061673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.76776"
                                 y3="-1.45882"
                                 z3="-0.671722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.845853"
                                 y3="0.87643"
                                 z3="-1.248352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.90462"
                                 y3="1.081879"
                                 z3="0.130983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.197218"
                                 y3="-0.104281"
                                 z3="1.387522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.997632 0.000000 3.822469 1.545604 0.000000 6.357259 1.545094 2.582219 0.000000 2.423827 2.574299 1.545687 3.960069 0.000000 7.578559 2.581300 3.965197 1.546050 5.155563 0.000000 1.469462 3.940282 2.560253 5.142395 1.531200 6.486618 0.000000 8.913981 3.960185 5.158832 2.576626 6.499496 1.544024 7.718954 0.000000 1.471879 6.315421 4.998329 7.578683 3.764598 8.887803 2.441943 10.154372 0.000000 2.410489 7.396306 6.220614 8.765593 4.826943 9.974701 3.742561 11.322241 1.506916 0.000000 3.575777 8.530263 7.346443 9.889537 5.972463 11.101328 4.858114 12.442823 2.534589 1.355466 0.000000 5.113723 1.110034 2.179755 2.180403 2.802078 2.811347 4.230658 4.251821 6.484310 7.435952 8.643017 0.000000 5.099823 1.109997 2.179092 2.180161 2.796671 2.809195 4.221029 4.247257 6.467045 7.449104 8.491098 1.775697 0.000000 4.141776 2.179053 1.110299 2.811187 2.185833 4.253727 2.801361 5.278881 5.159480 6.440268 7.629022 2.532455 3.093972 0.000000 4.131057 2.178373 1.110393 2.806453 2.184804 4.248599 2.792463 5.270068 5.143650 6.461884 7.462721 3.094007 2.533861 1.777278 0.000000 6.558820 2.181856 2.814689 1.110346 4.255412 2.179811 5.270912 2.804654 7.690402 8.927532 10.105772 2.536923 3.096972 2.586849 3.133323 0.000000 6.545783 2.181232 2.811944 1.110389 4.249941 2.179573 5.260708 2.800373 7.673355 8.936233 9.973803 3.096732 2.537118 3.136415 2.578649 1.776219 0.000000 2.629486 2.813673 2.188089 4.255970 1.107191 5.281313 2.156144 6.685146 4.012490 4.905916 5.914328 3.135679 2.579377 3.104034 2.546627 4.795664 4.450199 0.000000 2.637957 2.821174 2.188124 4.264297 1.107280 5.293315 2.157736 6.698682 4.022804 4.869349 6.114911 2.593423 3.139685 2.542396 3.103353 4.461386 4.798194 1.777133 0.000000 7.639854 2.804055 4.246832 2.177992 5.263787 1.109203 6.654827 2.182213 8.989856 10.007304 11.064780 3.128214 2.574649 4.782256 4.436827 3.093239 2.534507 5.154000 5.463005 0.000000 7.656020 2.809010 4.251881 2.178299 5.273060 1.109257 6.666904 2.182072 9.008874 10.004769 11.188959 2.582340 3.132643 4.443749 4.782224 2.531662 3.093324 5.460248 5.175754 1.774502 0.000000 2.125592 4.268005 2.828669 5.306461 2.190671 6.711476 1.114986 7.847297 2.701331 4.043496 5.224811 4.456307 4.793669 2.611705 3.157559 5.198481 5.487896 3.093348 2.522526 7.051519 6.832276 0.000000 2.126771 4.253778 2.818108 5.287854 2.187734 6.691128 1.114541 7.823400 2.698975 4.102239 4.999729 4.789649 4.434324 3.156836 2.590505 5.479513 5.168948 2.522983 3.092501 6.801845 7.043752 1.801780 0.000000 9.096401 4.283228 5.317136 2.841166 6.720284 2.198122 7.843832 1.106572 10.276715 11.485826 12.653026 4.476692 4.812162 5.202852 5.488848 2.616016 3.158045 7.075232 6.861286 3.108576 2.550160 7.814418 7.992818 0.000000 9.776487 4.779946 6.098763 3.540328 7.352812 2.204835 8.647976 1.105633 11.066584 12.176116 13.298393 4.939415 4.936545 6.267509 6.260614 3.819585 3.818741 7.462596 7.476160 2.532728 2.528899 8.814789 8.791562 1.787337 0.000000 9.087095 4.283190 5.318176 2.845623 6.717054 2.198117 7.838691 1.106518 10.265014 11.492417 12.547112 4.816130 4.468782 5.502406 5.194958 3.171555 2.616376 6.843465 7.085023 2.546534 3.108365 8.013722 7.785006 1.785603 1.787215 0.000000 2.135668 6.579543 5.206782 7.752639 4.128018 9.106794 2.745195 10.309823 1.112329 2.170684 2.684191 6.921194 6.660214 5.442941 5.112146 7.917226 7.687395 4.253889 4.636049 9.159316 9.356830 3.125636 2.527761 10.472885 11.251434 10.301233 0.000000 2.117857 6.511537 5.118020 7.671313 4.064336 9.039920 2.652613 10.234269 1.116356 2.162656 3.186407 6.631572 6.841958 5.035526 5.314870 7.621045 7.802231 4.573179 4.234141 9.274519 9.126726 2.426084 2.995616 10.236176 11.183045 10.374538 1.801149 0.000000 2.641674 7.388265 6.338605 8.810048 4.885957 9.933706 4.023888 11.326856 2.207592 1.098729 2.134856 7.263986 7.471220 6.519354 6.756254 8.945949 9.113040 5.009427 4.678472 9.988714 9.842371 4.249704 4.629819 11.469784 12.131871 11.600176 3.117813 2.635940 0.000000 4.448816 9.368163 8.258403 10.775013 6.826122 11.928956 5.812056 13.311186 3.531694 2.142542 1.095470 9.403987 9.293402 8.552994 8.437762 11.007114 10.910577 6.721073 6.858230 11.863711 11.958046 6.172498 6.032300 13.536848 14.131403 13.457109 3.775833 4.115748 2.486623 0.000000 3.957062 8.777482 7.526934 10.062173 6.260758 11.325839 5.051980 12.609679 2.803870 2.145939 1.097288 9.021524 8.710543 7.835717 7.481271 10.299433 10.025613 6.164239 6.581255 11.267867 11.516660 5.454215 4.949431 12.837749 13.498203 12.618546 2.496178 3.460856 3.120226 1.867159 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.4499088 0.2041223 0.2019012</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= 143 144 144 144 144 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5671 NPrTT= 27786 LenC2= 4844 LenP2D= 15853.</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= 150 RedAO= T EigKep= 1.85D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 143 143 144 144 144 MxSgAt= 31 MxSgA2= 31.</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">-467.287368080757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.391169443733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103801362977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.585850130275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194680686541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.587024510325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001174380051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590487321989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003462811664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590554889334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067567345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590559701899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004812564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590562000901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002299002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512753812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049247089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512862589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512863404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512880971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512881823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512881836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.590512881834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-467.590512882</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">4.657762821133e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.253516628973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.369843224057e+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=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   402653184 MDV=   338431798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431798 LenY=   338408857</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.26048554e-01 -5.52197191e-01 7.52977222e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001784722 0.028407649 -0.007028348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003147596 -0.003459489 0.001271252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004388 0.006161711 -0.002050245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004238631 0.004047046 -0.000468592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003139843 -0.002079708 -0.000150493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114316 -0.003673762 0.000747115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016453172 0.002594019 -0.000703715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005856589 0.002274096 -0.000753844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016031302 -0.001232029 -0.000895169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802857 -0.001162251 -0.004565432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009443371 0.002263866 0.006058614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910118 0.003843485 -0.007020475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692490 0.006731161 0.004493486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504214 -0.007055081 -0.004631464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786564 -0.004080091 0.007257073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339836 -0.006679947 -0.004731522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648415 -0.004182270 0.007295912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105812 0.003933679 0.005256424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000619742 0.001406452 -0.006517206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002162982 0.006752925 0.003982948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687147 0.004341822 -0.006875334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454364 -0.011156017 -0.006395843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267658 -0.007300104 0.010499459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560002 -0.005990458 -0.003880057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007767058 0.002478992 -0.000042684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575667 -0.003363558 0.006427612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670224 -0.005877156 0.009510457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000450099 -0.012155849 -0.007144812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003457473 0.002765866 -0.007829703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007236130 0.003743983 0.000730650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000808565 -0.002298981 0.008153936</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028407649</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006081596</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">-467.598499842865</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598525939237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026096372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598524334996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001604240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598526511771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002176774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598526538832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598526546116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598526546423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598526546431</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">-467.598526546</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">4.650195279377e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.233391457304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.274257520522e+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=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   402653184 MDV=   338431798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431798 LenY=   338408857</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=  11325 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="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.753565 -9.941969 -9.934943 -9.905465 -9.895095 -9.889240 -9.885903 -9.885815 -9.885188 -9.884043 -9.877549 -0.922393 -0.728076 -0.712608 -0.694069 -0.654524 -0.613080 -0.581088 -0.537993 -0.515400 -0.508900 -0.498258 -0.433919 -0.429439 -0.417837 -0.406475 -0.392020 -0.378475 -0.370097 -0.362855 -0.351844 -0.332245 -0.327174 -0.323817 -0.306605 -0.295534 -0.293181 -0.278092 -0.276757 -0.270922 -0.265980 -0.259087 -0.230943 -0.197327 -0.029594 0.067272 0.084257 0.089470 0.096798 0.104514 0.117092 0.120410 0.127825 0.134677 0.143740 0.148462 0.151823 0.156071 0.166612 0.170404 0.174918 0.181266 0.184542 0.187428 0.196775 0.197731 0.198790 0.204212 0.215091 0.226700 0.233767 0.246740 0.253058 0.253975 0.264767 0.269533 0.281142 0.288953 0.297842 0.303599 0.308623 0.311295 0.315779 0.333510 0.339697 0.342829 0.358077 0.363505 0.371407 0.376742 0.382675 0.405082 0.416129 0.430429 0.449448 0.481052 0.490895 0.497048 0.501194 0.511437 0.532473 0.556998 0.571587 0.578621 0.646825 0.726913 0.806579 0.834204 0.851173 0.877080 0.885449 0.905980 0.930861 0.949193 0.969346 0.978809 0.986935 1.008767 1.011951 1.018358 1.031051 1.074099 1.085854 1.106698 1.117698 1.138553 1.158393 1.162605 1.166751 1.181556 1.181791 1.202990 1.212722 1.232087 1.267451 1.334487 1.385462 1.507705 1.761491 22.393704 22.486291 22.544100 22.571003 22.597372 22.631335 22.658878 22.675227 22.686777 22.688301 41.543471</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.118000 15.958989 15.959228 15.956595 15.957139 15.958428 15.958947 15.957160 15.958234 15.958268 15.957738 2.468239 1.352983 1.483221 1.440084 1.464806 1.538469 1.570035 1.494040 1.248695 1.212269 1.296801 1.120263 1.243316 1.009798 0.990003 1.108935 1.055297 1.078095 1.101730 1.208701 1.176706 1.160233 1.274037 1.269168 1.099800 1.209372 1.181280 1.067478 1.010219 1.646443 1.922316 1.184681 2.123522 1.384714 1.506722 1.089519 0.981746 1.074289 1.412657 1.135839 1.232210 1.163424 1.115304 1.235853 1.036470 0.894487 1.397067 1.181848 1.294278 1.328822 0.836596 1.276040 1.205805 1.223700 1.179639 1.177058 1.336424 1.302275 1.388590 1.163777 1.659495 1.297121 1.496285 1.492036 1.215436 1.266280 1.577382 1.359420 1.173970 1.035938 1.285164 1.269492 1.248353 1.715729 1.901265 1.576735 1.472272 1.786952 1.817929 1.406817 1.673591 1.912288 1.912447 2.285299 1.789001 2.479502 1.892585 2.845123 2.470662 1.389013 2.190714 1.473951 2.825956 1.873041 2.237816 2.631029 2.861571 3.045188 2.876228 2.924095 2.896535 2.932684 3.072447 3.097641 2.427336 3.123208 3.093387 3.076960 2.522447 2.656002 2.541047 2.573128 2.647093 2.610433 2.704616 2.560619 2.616607 2.549661 2.602229 2.586226 2.629571 2.773371 2.777723 2.685663 2.787232 2.797394 2.838645 5.083944 57.398878 57.412380 57.403057 57.403022 57.408136 57.399954 57.386778 57.382004 57.386687 57.374191 105.846610</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.650195279377D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT864.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T00:05:04.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.238752 -0.377775 -0.390677 -0.359827 -0.404890 -0.370134 -0.277309 -0.700493 -0.309875 -0.060449 -0.573950 0.198835 0.195130 0.195015 0.195378 0.194264 0.188973 0.215851 0.213093 0.200520 0.201722 0.186525 0.182087 0.211688 0.217929 0.211622 0.190264 0.186107 0.233515 0.221587 0.224025</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.88924 -9.88590 -9.88582 -9.88519 -9.88404 -9.87755 -0.92239 -0.72808 -0.71261 -0.69407 -0.65452 -0.61308 -0.58109 -0.53799 -0.51540 -0.50890 -0.49826 -0.43392 -0.42944 -0.41784 -0.40647 -0.39202 -0.37848 -0.37010 -0.36286 -0.35184 -0.33224 -0.32717 -0.32382 -0.30660 -0.29553 -0.29318 -0.27809 -0.27676 -0.27092 -0.26598 -0.25909 -0.23094 -0.19733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.02959 0.06727 0.08426 0.08947 0.09680 0.10451 0.11709 0.12041 0.12783 0.13468 0.14374 0.14846 0.15182 0.15607 0.16661 0.17040 0.17492 0.18127 0.18454 0.18743 0.19678 0.19773 0.19879 0.20421 0.21509 0.22670 0.23377 0.24674 0.25306 0.25397 0.26477 0.26953 0.28114 0.28895 0.29784 0.30360 0.30862 0.31129 0.31578 0.33351 0.33970 0.34283 0.35808 0.36350 0.37141 0.37674 0.38268 0.40508 0.41613 0.43043 0.44945 0.48105 0.49090 0.49705 0.50119 0.51144 0.53247 0.55700 0.57159 0.57862 0.64682 0.72691 0.80658 0.83420 0.85117 0.87708 0.88545 0.90598 0.93086 0.94919 0.96935 0.97881 0.98694 1.00877 1.01195 1.01836 1.03105 1.07410 1.08585 1.10670 1.11770 1.13855 1.15839 1.16260 1.16675 1.18156 1.18179 1.20299 1.21272 1.23209 1.26745 1.33449 1.38546 1.50771 1.76149 22.39370 22.48629 22.54410 22.57100 22.59737 22.63134 22.65888 22.67523 22.68678 22.68830 41.54347</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.75356 -9.94197 -9.93494 -9.90547 -9.89510 -9.88924 -9.88590 -9.88582 -9.88519 -9.88404 -9.87755 -0.92239 -0.72808 -0.71261 -0.69407 -0.65452 -0.61308 -0.58109 -0.53799 -0.51540 -0.50890 -0.49826 -0.43392 -0.42944 -0.41784 -0.40647 -0.39202 -0.37848 -0.37010 -0.36286 -0.35184 -0.33224 -0.32717 -0.32382 -0.30660 -0.29553 -0.29318 -0.27809 -0.27676 -0.27092 -0.26598 -0.25909 -0.23094 -0.19733 -0.02959 0.06727 0.08426 0.08947 0.09680 0.10451 0.11709 0.12041 0.12783 0.13468 0.14374 0.14846 0.15182 0.15607 0.16661 0.17040 0.17492 0.18127 0.18454 0.18743 0.19678 0.19773 0.19879 0.20421 0.21509 0.22670 0.23377 0.24674 0.25306 0.25397 0.26477 0.26953 0.28114 0.28895 0.29784 0.30360 0.30862 0.31129 0.31578 0.33351 0.33970 0.34283 0.35808 0.36350 0.37141 0.37674 0.38268 0.40508 0.41613 0.43043 0.44945 0.48105 0.49090 0.49705 0.50119 0.51144 0.53247 0.55700 0.57159 0.57862 0.64682 0.72691 0.80658 0.83420 0.85117 0.87708 0.88545 0.90598 0.93086 0.94919 0.96935 0.97881 0.98694 1.00877 1.01195 1.01836 1.03105 1.07410 1.08585 1.10670 1.11770 1.13855 1.15839 1.16260 1.16675 1.18156 1.18179 1.20299 1.21272 1.23209 1.26745 1.33449 1.38546 1.50771 1.76149 22.39370 22.48629 22.54410 22.57100 22.59737 22.63134 22.65888 22.67523 22.68678 22.68830 41.54347</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="150">0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12237 0.00480 0.01209 -0.02186 -0.01524 0.01359 0.03876 0.03017 0.00928 -0.00770 -0.00749 0.00587 0.00281 -0.00587 0.00870 0.00597 0.00122 -0.00198 0.00803 0.00447 -0.00540 0.01291 -0.00339 -0.00793 0.00209 -0.00698 -0.00303 -0.00055 -0.00002 0.01499 -0.03820 0.00204 -0.00011 -0.02098 -0.04644 -0.00496 -0.00443 0.01218 0.01636 -0.01331 0.02028 -0.01085 -0.01203 -0.00093 -0.00442 -0.00379 0.00212 0.00056 0.00188 -0.00121 0.00001 -0.00538 -0.00980 0.00405 0.00968 0.00767 0.01051 -0.00130 -0.00022 -0.00133 -0.00126 -0.00592 -0.01015 -0.00903 -0.00208 0.00032 0.00203 0.00127 -0.00849 -0.00171 -0.00069 0.00522 -0.00045 -0.01499 -0.00938 0.00559 -0.00377 -0.00028 -0.00056 -0.00597 0.00949 0.00074 0.00693 0.00247 0.00395 0.00312 -0.00032 0.00390 0.01402 -0.00306 0.01149 -0.01380 0.00703 -0.00900 -0.01481 0.01441 -0.00004 0.00678 0.00492 -0.00724 -0.01311 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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <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>
                        </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="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13242 0.85934 0.94617 0.92190 0.93103 1.12251 1.34841 0.15500 0.38179 0.47261 1.17431 0.81423 0.72436 0.61687 0.85792 0.87887 0.91469 0.04311 0.14186 0.19999 1.17430 0.81425 0.72305 0.61879 0.85720 0.88081 0.91417 0.06098 0.14696 0.18377 1.17432 0.81424 0.72487 0.61181 0.85874 0.87830 0.91219 0.04111 0.14144 0.19477 1.17428 0.81421 0.72532 0.61422 0.85329 0.88370 0.92928 0.05387 0.13290 0.21405 1.17431 0.81428 0.72465 0.60658 0.85254 0.88106 0.91523 0.04514 0.14589 0.19579 1.17444 0.81416 0.74471 0.60790 0.77211 0.85965 0.94385 0.01913 0.12827 0.20193 1.17426 0.81436 0.72497 0.68415 0.88099 0.90274 0.91485 0.16319 0.20526 0.23117 1.17441 0.81419 0.74729 0.63092 0.76988 0.87240 0.95126 0.03643 0.11747 0.18546 1.17450 0.81414 0.76646 0.44072 0.87863 0.80454 0.88717 0.02428 0.13893 0.12703 1.17446 0.81431 0.75708 0.57256 0.90477 0.81951 0.88204 0.16396 0.27536 0.20005 0.51347 0.29518 0.51344 0.29530 0.51351 0.29782 0.51342 0.29956 0.51349 0.29922 0.51344 0.29962 0.51178 0.27612 0.51203 0.27810 0.51413 0.29037 0.51413 0.29043 0.51487 0.30044 0.51513 0.30429 0.51093 0.27958 0.51138 0.27298 0.51095 0.27943 0.51363 0.29121 0.51126 0.30123 0.51286 0.25377 0.51284 0.26831 0.51273 0.27129</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.271186 -0.366201 -0.374276 -0.351792 -0.395127 -0.355466 -0.266129 -0.695947 -0.299703 -0.056393 -0.564090 0.191348 0.191259 0.188670 0.187025 0.187293 0.186937 0.212093 0.209864 0.195504 0.195446 0.184683 0.180581 0.209492 0.215642 0.209616 0.195154 0.187504 0.233369 0.218856 0.215974</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.39170304e-01 -5.97972947e-01 7.40558702e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3537 -1.5199 0.1882</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.2767 -71.4452 -69.0258</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6135 1.0463 -0.9584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6392 -1.5293 0.8901 -3.6135 1.0463 -0.9584</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.6817 1.7759 -3.2697 9.4327 5.6036 4.4069 12.9313 -0.3217 -3.3673 -7.6609</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6874.5480 -239.3289 -147.6631 54.0852 52.8224 -6.3878 10.8843 -8.3405 1.5421 -1211.3870 -1160.4791 -59.7045 -33.8821 -10.9025 -2.4115</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">-467.5985265</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.52E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.487E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4752251,-1.136994,0.6617689,-2.6865752,0.7779039,-0.7125364</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H20O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1391703 -0.5979729 0.0740559</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.55395702"
                        y3="0.18952292"
                        z3="-0.12861401">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018317 0.000013960 -0.000043977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007048 -0.000020998 -0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003583 0.000031886 -0.000004841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010471 0.000007685 -0.000000732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008951 0.000020446 -0.000008438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022311 -0.000029102 0.000003324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030918 0.000017355 0.000026295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009026 0.000027014 -0.000001845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008248 0.000014778 0.000011843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033056 0.000025519 0.000022230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000049335 0.000002938 -0.000036897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001455 0.000007333 -0.000003631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000940 0.000010547 0.000002821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005326 -0.000015457 -0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004635 -0.000006160 0.000008547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003453 -0.000008500 0.000001157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001371 -0.000001333 0.000007405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001641 -0.000004713 0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005882 -0.000004640 -0.000001794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001555 0.000012633 0.000009000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004067 0.000013618 -0.000005449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001461 -0.000026142 -0.000002376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017714 -0.000013473 0.000007004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003076 -0.000005817 -0.000000665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004169 0.000007630 0.000000445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002399 -0.000001141 0.000009659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009329 -0.000033075 0.000010458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006609 -0.000016470 -0.000010737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010987 -0.000003746 -0.000009477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014050 -0.000012007 0.000004385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005683 -0.000010572 0.000005449</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.43790942"
                        y3="0.42707498"
                        z3="-0.09451114"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.20289484"
                        y3="-0.48822511"
                        z3="0.06628996"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.77923218"
                        y3="-0.31627998"
                        z3="0.09414618"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13149392"
                        y3="0.27000226"
                        z3="-0.11713829"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.01309227"
                        y3="0.6019081"
                        z3="-0.06330008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35301859"
                        y3="-0.63687439"
                        z3="0.05613902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.34987826"
                        y3="-0.14529019"
                        z3="0.1334468"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7942804"
                        y3="-0.58773706"
                        z3="0.02596119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.95433678"
                        y3="0.31297403"
                        z3="-0.31135951"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.07556765"
                        y3="0.43608042"
                        z3="0.44028778"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.41659254"
                        y3="0.89659753"
                        z3="-1.10013043"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.37327101"
                        y3="1.25881897"
                        z3="0.63768967"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.26578802"
                        y3="-1.31771188"
                        z3="-0.66907423"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.22827087"
                        y3="-0.95959695"
                        z3="1.07134634"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.84684764"
                        y3="-1.14736146"
                        z3="-0.63906639"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.80098012"
                        y3="-0.78697022"
                        z3="1.09960177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.20098616"
                        y3="1.09804335"
                        z3="0.61456518"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.17134449"
                        y3="0.72966"
                        z3="-1.12371418"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.94176729"
                        y3="1.43440461"
                        z3="0.66621591"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.99301571"
                        y3="1.06858377"
                        z3="-1.06941268"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.34176968"
                        y3="-1.4629273"
                        z3="-0.6926623"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.35860614"
                        y3="-1.09664367"
                        z3="1.07141355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.45632703"
                        y3="-0.96662853"
                        z3="-0.60042953"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.21555071"
                        y3="0.53149008"
                        z3="0.0109559"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.40960466"
                        y3="-0.59080724"
                        z3="1.14455005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88381081"
                        y3="-0.98341455"
                        z3="1.061673"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.76776015"
                        y3="-1.45882033"
                        z3="-0.67172239"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.8458528"
                        y3="0.87643006"
                        z3="-1.24835156"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.90462027"
                        y3="1.08187887"
                        z3="0.13098261"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.19721772"
                        y3="-0.10428109"
                        z3="1.38752181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027904</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H20O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.55396"
                        y3="0.18952"
                        z3="-0.12861"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.43791"
                        y3="0.42708"
                        z3="-0.09451"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2029"
                        y3="-0.48823"
                        z3="0.06629"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.77923"
                        y3="-0.31628"
                        z3="0.09415"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13149"
                        y3="0.2700"
                        z3="-0.11714"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.01309"
                        y3="0.60191"
                        z3="-0.0633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35302"
                        y3="-0.63687"
                        z3="0.05614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.34988"
                        y3="-0.14529"
                        z3="0.13345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.79428"
                        y3="-0.58774"
                        z3="0.02596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.95434"
                        y3="0.31297"
                        z3="-0.31136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.07557"
                        y3="0.43608"
                        z3="0.44029"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.41659"
                        y3="0.8966"
                        z3="-1.10013"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.37327"
                        y3="1.25882"
                        z3="0.63769"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.26579"
                        y3="-1.31771"
                        z3="-0.66907"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.22827"
                        y3="-0.9596"
                        z3="1.07135"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.84685"
                        y3="-1.14736"
                        z3="-0.63907"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.80098"
                        y3="-0.78697"
                        z3="1.0996"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.20099"
                        y3="1.09804"
                        z3="0.61457"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.17134"
                        y3="0.72966"
                        z3="-1.12371"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.94177"
                        y3="1.43441"
                        z3="0.66622"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.99302"
                        y3="1.06858"
                        z3="-1.06941"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.34177"
                        y3="-1.46293"
                        z3="-0.69266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.35861"
                        y3="-1.09664"
                        z3="1.07141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.45633"
                        y3="-0.96663"
                        z3="-0.60043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.21555"
                        y3="0.53149"
                        z3="0.01096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.4096"
                        y3="-0.59081"
                        z3="1.14455"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88381"
                        y3="-0.98342"
                        z3="1.06167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.76776"
                        y3="-1.45882"
                        z3="-0.67172"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.84585"
                        y3="0.87643"
                        z3="-1.24835"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.90462"
                        y3="1.08188"
                        z3="0.13098"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.19722"
                        y3="-0.10428"
                        z3="1.38752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/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-7083.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=000027904-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">000027904</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000167 0.000055 0.087423 0.031081</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">-8.457560e-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">573.3476575940</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.553957"
                                 y3="0.189523"
                                 z3="-0.128614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.437909"
                                 y3="0.427075"
                                 z3="-0.094511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.202895"
                                 y3="-0.488225"
                                 z3="0.06629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.779232"
                                 y3="-0.31628"
                                 z3="0.094146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.131494"
                                 y3="0.270002"
                                 z3="-0.117138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.013092"
                                 y3="0.601908"
                                 z3="-0.0633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.353019"
                                 y3="-0.636874"
                                 z3="0.056139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.349878"
                                 y3="-0.14529"
                                 z3="0.133447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.79428"
                                 y3="-0.587737"
                                 z3="0.025961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.954337"
                                 y3="0.312974"
                                 z3="-0.31136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.075568"
                                 y3="0.43608"
                                 z3="0.440288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.416593"
                                 y3="0.896598"
                                 z3="-1.10013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.373271"
                                 y3="1.258819"
                                 z3="0.63769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.265788"
                                 y3="-1.317712"
                                 z3="-0.669074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.228271"
                                 y3="-0.959597"
                                 z3="1.071346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.846848"
                                 y3="-1.147361"
                                 z3="-0.639066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.80098"
                                 y3="-0.78697"
                                 z3="1.099602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.200986"
                                 y3="1.098043"
                                 z3="0.614565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.171344"
                                 y3="0.72966"
                                 z3="-1.123714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.941767"
                                 y3="1.434405"
                                 z3="0.666216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.993016"
                                 y3="1.068584"
                                 z3="-1.069413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.34177"
                                 y3="-1.462927"
                                 z3="-0.692662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.358606"
                                 y3="-1.096644"
                                 z3="1.071414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.456327"
                                 y3="-0.966629"
                                 z3="-0.60043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.215551"
                                 y3="0.53149"
                                 z3="0.010956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.409605"
                                 y3="-0.590807"
                                 z3="1.14455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.883811"
                                 y3="-0.983415"
                                 z3="1.061673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.76776"
                                 y3="-1.45882"
                                 z3="-0.671722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.845853"
                                 y3="0.87643"
                                 z3="-1.248352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.90462"
                                 y3="1.081879"
                                 z3="0.130983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.197218"
                                 y3="-0.104281"
                                 z3="1.387522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.997631 0.000000 3.822469 1.545604 0.000000 6.357259 1.545094 2.582219 0.000000 2.423827 2.574299 1.545687 3.960069 0.000000 7.578559 2.581300 3.965197 1.546049 5.155563 0.000000 1.469462 3.940281 2.560253 5.142395 1.531200 6.486618 0.000000 8.913981 3.960185 5.158832 2.576626 6.499496 1.544024 7.718954 0.000000 1.471879 6.315421 4.998328 7.578682 3.764598 8.887802 2.441942 10.154371 0.000000 2.410490 7.396306 6.220615 8.765593 4.826943 9.974701 3.742560 11.322241 1.506917 0.000000 3.575777 8.530263 7.346444 9.889537 5.972464 11.101328 4.858114 12.442823 2.534589 1.355466 0.000000 5.113723 1.110034 2.179755 2.180402 2.802078 2.811346 4.230658 4.251820 6.484310 7.435952 8.643018 0.000000 5.099823 1.109998 2.179092 2.180161 2.796672 2.809195 4.221030 4.247256 6.467045 7.449104 8.491098 1.775697 0.000000 4.141776 2.179053 1.110299 2.811187 2.185833 4.253727 2.801361 5.278881 5.159479 6.440268 7.629022 2.532455 3.093972 0.000000 4.131057 2.178372 1.110393 2.806453 2.184804 4.248599 2.792464 5.270067 5.143649 6.461885 7.462722 3.094007 2.533861 1.777278 0.000000 6.558820 2.181857 2.814689 1.110346 4.255412 2.179810 5.270913 2.804654 7.690402 8.927532 10.105772 2.536923 3.096972 2.586850 3.133323 0.000000 6.545783 2.181232 2.811944 1.110389 4.249941 2.179573 5.260708 2.800373 7.673355 8.936233 9.973803 3.096732 2.537118 3.136415 2.578649 1.776218 0.000000 2.629486 2.813673 2.188089 4.255970 1.107190 5.281312 2.156144 6.685146 4.012489 4.905916 5.914328 3.135678 2.579376 3.104034 2.546627 4.795664 4.450199 0.000000 2.637957 2.821173 2.188124 4.264296 1.107280 5.293314 2.157736 6.698681 4.022804 4.869350 6.114912 2.593423 3.139685 2.542396 3.103353 4.461385 4.798193 1.777132 0.000000 7.639854 2.804055 4.246832 2.177992 5.263787 1.109203 6.654827 2.182213 8.989856 10.007304 11.064780 3.128213 2.574649 4.782256 4.436826 3.093238 2.534507 5.154000 5.463005 0.000000 7.656021 2.809010 4.251881 2.178300 5.273060 1.109258 6.666904 2.182072 9.008874 10.004770 11.188959 2.582340 3.132643 4.443749 4.782225 2.531662 3.093325 5.460248 5.175754 1.774503 0.000000 2.125591 4.268005 2.828670 5.306461 2.190671 6.711476 1.114986 7.847297 2.701330 4.043496 5.224811 4.456308 4.793670 2.611705 3.157559 5.198482 5.487896 3.093347 2.522527 7.051519 6.832277 0.000000 2.126771 4.253778 2.818108 5.287854 2.187734 6.691128 1.114542 7.823400 2.698975 4.102239 4.999729 4.789650 4.434324 3.156836 2.590505 5.479513 5.168948 2.522984 3.092501 6.801845 7.043753 1.801780 0.000000 9.096401 4.283229 5.317136 2.841167 6.720284 2.198123 7.843832 1.106573 10.276715 11.485826 12.653026 4.476691 4.812162 5.202852 5.488848 2.616016 3.158046 7.075231 6.861286 3.108577 2.550160 7.814418 7.992818 0.000000 9.776487 4.779947 6.098763 3.540328 7.352813 2.204835 8.647977 1.105633 11.066584 12.176116 13.298394 4.939414 4.936545 6.267509 6.260614 3.819585 3.818741 7.462597 7.476160 2.532729 2.528899 8.814790 8.791562 1.787337 0.000000 9.087096 4.283191 5.318176 2.845624 6.717055 2.198117 7.838692 1.106518 10.265014 11.492418 12.547112 4.816130 4.468782 5.502406 5.194958 3.171555 2.616376 6.843465 7.085023 2.546534 3.108365 8.013723 7.785006 1.785604 1.787214 0.000000 2.135668 6.579543 5.206782 7.752639 4.128018 9.106794 2.745195 10.309823 1.112329 2.170684 2.684192 6.921194 6.660214 5.442941 5.112147 7.917227 7.687395 4.253889 4.636049 9.159316 9.356831 3.125635 2.527761 10.472885 11.251435 10.301234 0.000000 2.117857 6.511536 5.118020 7.671313 4.064335 9.039919 2.652612 10.234269 1.116356 2.162656 3.186407 6.631572 6.841958 5.035526 5.314869 7.621045 7.802230 4.573178 4.234141 9.274518 9.126726 2.426084 2.995616 10.236176 11.183045 10.374538 1.801149 0.000000 2.641674 7.388265 6.338605 8.810048 4.885958 9.933706 4.023888 11.326856 2.207592 1.098729 2.134856 7.263986 7.471220 6.519354 6.756255 8.945949 9.113041 5.009427 4.678473 9.988714 9.842372 4.249704 4.629819 11.469784 12.131872 11.600177 3.117814 2.635940 0.000000 4.448815 9.368162 8.258402 10.775013 6.826122 11.928955 5.812055 13.311186 3.531694 2.142542 1.095469 9.403987 9.293402 8.552993 8.437762 11.007114 10.910577 6.721073 6.858231 11.863711 11.958046 6.172498 6.032300 13.536848 14.131403 13.457109 3.775832 4.115747 2.486623 0.000000 3.957062 8.777481 7.526934 10.062173 6.260759 11.325839 5.051980 12.609679 2.803870 2.145939 1.097288 9.021525 8.710544 7.835717 7.481271 10.299434 10.025613 6.164239 6.581255 11.267867 11.516661 5.454215 4.949432 12.837749 13.498204 12.618547 2.496178 3.460857 3.120226 1.867159 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H20O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.675023"
                                 y3="-0.228604"
                                 z3="-0.109332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.316733"
                                 y3="-0.451958"
                                 z3="-0.015489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.081266"
                                 y3="0.476383"
                                 z3="-0.041841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.657518"
                                 y3="0.314761"
                                 z3="0.026384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2526"
                                 y3="-0.303879"
                                 z3="-0.075634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.891822"
                                 y3="-0.61575"
                                 z3="0.056591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.474613"
                                 y3="0.618674"
                                 z3="-0.088056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.228048"
                                 y3="0.15633"
                                 z3="0.105624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.91578"
                                 y3="0.56318"
                                 z3="-0.114559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.074886"
                                 y3="-0.387038"
                                 z3="-0.270624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.198191"
                                 y3="-0.360006"
                                 z3="0.487495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.298206"
                                 y3="-1.110725"
                                 z3="-0.908719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.250081"
                                 y3="-1.122873"
                                 z3="0.866284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.146182"
                                 y3="1.144461"
                                 z3="-0.926275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.103854"
                                 y3="1.136854"
                                 z3="0.850482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.727151"
                                 y3="0.984828"
                                 z3="-0.856242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.676477"
                                 y3="0.97464"
                                 z3="0.919224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.324105"
                                 y3="-0.971264"
                                 z3="0.804908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.289658"
                                 y3="-0.953174"
                                 z3="-0.971799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.818491"
                                 y3="-1.287937"
                                 z3="0.935863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.874537"
                                 y3="-1.271823"
                                 z3="-0.837681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.461303"
                                 y3="1.280704"
                                 z3="-0.985125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.483015"
                                 y3="1.26977"
                                 z3="0.816491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.336516"
                                 y3="0.816737"
                                 z3="-0.775626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.094066"
                                 y3="-0.530828"
                                 z3="0.121457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.284971"
                                 y3="0.792667"
                                 z3="1.009071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.008182"
                                 y3="1.155432"
                                 z3="0.822445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.887342"
                                 y3="1.279452"
                                 z3="-0.970361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.963802"
                                 y3="-1.124273"
                                 z3="-1.077686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.026375"
                                 y3="-1.054611"
                                 z3="0.309482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.32247"
                                 y3="0.356603"
                                 z3="1.30912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.4499097 0.2041223 0.2019012</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5671 NPrTT= 27786 LenC2= 4844 LenP2D= 15853.</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= 150 RedAO= T EigKep= 1.85D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 142 143 144 144 144 MxSgAt= 31 MxSgA2= 31.</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">-467.317616980400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.411294554400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093677574000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.592632391970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181337837570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.593881435149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001249043179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598348127207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004466692058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598416973212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068846005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598418181406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001208194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584820199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166638794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584675752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000144448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584925323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584947080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584949487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584949534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.598584949541</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">-467.598584950</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">4.650192914585e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.233391183650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.274256496484e+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=65943043.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88168 IEndB=       88168 NGot=   402653184 MDV=   338431542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431542 LenY=   338408601</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=  11325 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652720 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=65863925.</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= 11325 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.34D+02 6.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 2.66D+01 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 9.87D-02 6.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.40D-05 9.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 5.88D-10 2.93D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 9.99D-15 1.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 96 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 114.90 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">160.169 3.807 93.201 -8.567 2.580 91.316</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.001 5.116 152.156 -21.714 5.119 159.383</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">PT850.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T00:08:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.75357 -9.94197 -9.93495 -9.90547 -9.89510 -9.88924 -9.88591 -9.88582 -9.88519 -9.88405 -9.87755 -0.92240 -0.72808 -0.71261 -0.69407 -0.65453 -0.61308 -0.58109 -0.53799 -0.51540 -0.50890 -0.49826 -0.43392 -0.42944 -0.41784 -0.40648 -0.39202 -0.37848 -0.37010 -0.36285 -0.35185 -0.33225 -0.32717 -0.32382 -0.30661 -0.29554 -0.29318 -0.27809 -0.27676 -0.27092 -0.26598 -0.25909 -0.23094 -0.19733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.02960 0.06727 0.08426 0.08947 0.09680 0.10451 0.11709 0.12041 0.12782 0.13468 0.14374 0.14846 0.15182 0.15607 0.16661 0.17040 0.17492 0.18126 0.18454 0.18743 0.19677 0.19773 0.19879 0.20421 0.21509 0.22670 0.23377 0.24674 0.25306 0.25397 0.26477 0.26954 0.28114 0.28896 0.29784 0.30360 0.30862 0.31129 0.31579 0.33350 0.33969 0.34283 0.35807 0.36351 0.37141 0.37674 0.38268 0.40508 0.41613 0.43044 0.44944 0.48105 0.49089 0.49705 0.50119 0.51143 0.53247 0.55699 0.57158 0.57863 0.64683 0.72689 0.80658 0.83420 0.85117 0.87708 0.88545 0.90597 0.93086 0.94919 0.96933 0.97881 0.98693 1.00877 1.01194 1.01836 1.03105 1.07410 1.08585 1.10670 1.11770 1.13855 1.15839 1.16260 1.16675 1.18155 1.18179 1.20299 1.21273 1.23209 1.26745 1.33448 1.38546 1.50770 1.76148 22.39371 22.48628 22.54409 22.57100 22.59736 22.63133 22.65887 22.67522 22.68677 22.68829 41.54346</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.271217 -0.366252 -0.374322 -0.351895 -0.395232 -0.355468 -0.266091 -0.695931 -0.299670 -0.056378 -0.564112 0.191373 0.191292 0.188703 0.187052 0.187336 0.186963 0.212127 0.209893 0.195521 0.195457 0.184672 0.180584 0.209491 0.215634 0.209611 0.195160 0.187496 0.233365 0.218862 0.215975</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.271217 0.016413 0.001434 0.022404 0.026788 0.035509 0.099166 -0.061195 0.082985 0.176987 -0.129275</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.38893234e-01 6.00848548e-01 -4.50731747e-02</array>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.60169334e+02 3.80732883e+00 9.32008203e+01 -8.56724088e+00 2.58030947e+00 9.13156517e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">156.15142</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">242.25008 8841.47062 8938.73347</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.00127 -7.3E-4 0.0013 0.9994 0.03448 6.9E-4 -0.03448 0.99941</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.35754 0.00980 0.00969</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.44991 0.20412 0.20190</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">728799.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="87">35.66 59.36 70.31 86.69 119.85 147.69 163.94 186.53 201.06 218.59 300.83 314.33 324.16 469.99 549.93 597.34 686.96 707.96 906.20 1041.31 1060.81 1113.28 1201.50 1275.81 1295.15 1319.45 1344.38 1362.94 1398.58 1436.55 1440.71 1452.82 1488.49 1499.49 1529.72 1553.86 1564.81 1616.92 1642.54 1665.81 1712.19 1740.93 1765.06 1772.30 1826.06 1834.17 1839.03 1840.10 1856.36 1863.58 1893.47 1918.90 1947.20 1952.98 1996.62 2006.84 2064.25 2104.68 2107.89 2108.18 2115.23 2122.48 2123.53 2132.04 2140.47 2146.49 2395.58 4161.97 4179.76 4243.12 4247.06 4248.28 4259.60 4259.89 4272.09 4274.99 4297.31 4303.06 4311.68 4338.96 4366.58 4398.37 4413.76 4417.83 4445.24 4487.16 4603.03</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.277585</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.292441</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.293385</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.233527</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-467.321000</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-467.306144</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-467.305200</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-467.365058</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">183.509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">51.418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.982</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.046</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.327</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">181.732</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">45.457</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">53.609</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.209</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.198</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.863</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.449</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.812</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.403</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.201</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.807</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.052</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.277</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.508</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.437</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.909</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.300</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.717</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.268</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.678</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.184237e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.265376</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.662752</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.153364e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.185723</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.243154</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.766962e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.884774</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.155363</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.156631e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.194879</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.264235</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3530 1.5272 -0.1146</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5717</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.3540 -71.0330 -69.4894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9429 -0.3033 1.3223</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6049 -1.0742 0.4694 -3.9429 -0.3033 1.3223</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.4783 -0.1919 -0.8528 -3.7826 -2.5676 6.3310 -1.3454 1.8696 -1.6939 -7.8552</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6847.0129 -242.7043 -148.4913 42.6056 -72.9535 -1.2837 2.5733 1.8760 3.7888 -1194.1917 -1174.7667 -57.3900 43.0341 7.6559 -5.0749</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="44">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20O/c1-3-5-6-7-8-10-11-9-4-2/h4H,2-3,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,4,2,3,5,9,7,1/CRV:2.3,4.3/rA:31OCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s1;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
