<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100885</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.1391" y3="0.2821" z3="0.5458"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6595"
                        y3="-0.3949"
                        z3="-1.6082"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.2841"
                        y3="0.5709"
                        z3="-0.4809"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5320"
                        y3="-1.3590"
                        z3="0.2852"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9752"
                        y3="-1.0367"
                        z3="-0.1411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.3919"
                        y3="0.3875"
                        z3="0.2479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1524"
                        y3="-2.8297"
                        z3="0.0389"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8505"
                        y3="0.6583"
                        z3="-0.1215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4752"
                        y3="-0.4454"
                        z3="-0.3996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2026"
                        y3="-3.2454"
                        z3="0.5981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1656"
                        y3="1.2134"
                        z3="0.1283"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2823"
                        y3="2.0534"
                        z3="0.3018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5775"
                        y3="2.2748"
                        z3="-0.8019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6808"
                        y3="1.8709"
                        z3="1.4071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4677"
                        y3="-1.1874"
                        z3="1.3690"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0781"
                        y3="-1.1604"
                        z3="-1.2265"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.6587"
                        y3="-1.7537"
                        z3="0.3303"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7506"
                        y3="1.1200"
                        z3="-0.2559"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.2558"
                        y3="0.5258"
                        z3="1.3274"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1636"
                        y3="-3.0385"
                        z3="-1.0382"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9175"
                        y3="-3.4740"
                        z3="0.4897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5012"
                        y3="-0.0794"
                        z3="0.3624"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9862"
                        y3="0.5506"
                        z3="-1.2039"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2527"
                        y3="-3.0598"
                        z3="1.6755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.3689"
                        y3="-4.3140"
                        z3="0.4288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0184"
                        y3="-2.6986"
                        z3="0.1157"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.3274"
                        y3="2.2265"
                        z3="0.0268"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.6709"
                        y3="2.8183"
                        z3="-0.1875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.1904"
                        y3="2.1808"
                        z3="1.3852"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.2982"
                        y3="3.0831"
                        z3="-0.9705"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6579"
                        y3="2.7014"
                        z3="-0.3877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.3420"
                        y3="1.8794"
                        z3="-1.7940"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.4835"
                        y3="2.5854"
                        z3="1.1957"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0927"
                        y3="1.1145"
                        z3="2.0858"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8760"
                        y3="2.3831"
                        z3="1.9452"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0895"
                        y3="0.4603"
                        z3="-1.4266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/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-19503.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=000100885.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000100885</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 11 9 11 36 5 7 9 15 6 16 17 8 18 19 10 20 21 12 22 23 24 25 26 13 14 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3652 1.4475 1.2236 1.4265 0.9718 1.539 1.5387 1.5225 1.0992 1.534 1.0973 1.097 1.5288 1.0962 1.0968 1.5237 1.0972 1.0971 1.5205 1.0963 1.0962 1.0944 1.0946 1.0942 1.529 1.5274 1.0945 1.0947 1.0947 1.096 1.0951 1.0936 1.0952 1.0966 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 11 5 5 5 7 7 9 4 4 4 6 6 16 5 5 5 8 8 18 4 4 4 10 10 20 6 6 6 12 12 22 1 1 2 7 7 7 24 24 25 1 1 1 3 3 13 8 8 8 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 36 7 9 15 9 15 15 6 16 17 16 17 17 8 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 2 4 4 24 25 26 25 26 26 3 13 14 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">119.2071 108.0486 112.7785 111.7223 107.1749 109.7753 107.0141 108.1261 112.2666 109.7759 109.1696 109.2703 109.1824 107.0346 111.2435 110.1768 109.4471 109.1925 109.5036 107.1868 114.9235 109.6638 108.8737 108.5084 108.0077 106.5279 111.4811 109.9044 109.8337 109.0248 109.2619 107.2337 126.0689 109.2685 124.6573 110.8392 110.1625 111.4015 108.111 108.3694 107.8419 112.9183 110.4468 105.942 110.759 106.6753 109.8933 110.2639 110.9817 111.0051 108.0901 108.0847 108.3098 110.6487 111.3043 112.5657 108.8498 105.5864 107.6457 111.4955 110.3624 111.3941 107.1078 109.1648 107.1284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">11 11 9 9 9 36 36 36 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 7 7 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 3 3 3 14 14 14 1 1 1 3 3 3 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 4 3 13 14 1 13 14 6 16 17 6 16 17 6 16 17 10 20 21 10 20 21 10 20 21 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-0.0017 179.1884 -64.6298 60.0033 178.9615 86.386 -38.0766 -157.6415 173.7829 -64.4691 52.5687 -62.0023 59.7457 176.7835 56.2694 178.0175 -64.9447 -172.8322 64.6358 -51.5591 61.8895 -60.6424 -176.8373 -55.2241 -177.756 66.0491 118.1794 -62.6164 -115.9383 63.2658 0.4772 179.6813 -177.0789 61.6812 -55.9384 60.885 -60.355 -177.9746 -55.8721 -177.112 65.2684 178.1859 57.1847 -60.5617 -60.0001 178.9987 61.2522 57.0786 -63.9226 178.3309 57.2671 176.8775 -63.4874 -179.5816 -59.9712 59.6639 -64.4771 55.1333 174.7684 179.9088 60.1672 -60.3412 -58.5778 -178.3195 61.1722 58.3241 -61.4175 178.0741 169.4539 48.2859 -72.6711 -64.6883 174.1436 53.1867 52.9252 -68.2428 170.8002 178.8503 59.9426 -58.9259 58.2971 -60.6106 -179.4791 -61.8267 179.2656 60.3971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 7659 LenP2D= 24868.</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= 184 RedAO= T EigKep= 1.89D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 11 out of a maximum of 196</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="102">0.00238 0.00251 0.00273 0.00316 0.00348 0.00385 0.00452 0.00459 0.00494 0.01122 0.01696 0.03329 0.03427 0.03508 0.03548 0.03844 0.03978 0.04218 0.04585 0.04762 0.04774 0.04828 0.04889 0.05442 0.05536 0.05550 0.05580 0.05584 0.05613 0.05684 0.05801 0.05836 0.06388 0.07897 0.08350 0.08437 0.08449 0.08552 0.09913 0.12203 0.12274 0.12328 0.12362 0.15400 0.15480 0.15977 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16040 0.16057 0.16112 0.16504 0.17154 0.17506 0.17715 0.18917 0.20628 0.21757 0.21904 0.21963 0.22330 0.25849 0.26783 0.28320 0.28697 0.29108 0.29578 0.29798 0.30053 0.30171 0.30354 0.32758 0.33463 0.33836 0.33991 0.34005 0.34014 0.34029 0.34061 0.34103 0.34108 0.34118 0.34172 0.34215 0.34229 0.34239 0.34275 0.34278 0.34303 0.34309 0.34334 0.34442 0.34516 0.40314 0.46219 0.52651 0.59348 0.91803</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.84302528D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100060 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000052 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.61702 2.94755 2.39333 2.70640 1.89097 2.94078 2.93971 2.87896 2.09098 2.91894 2.09408 2.09530 2.92133 2.09730 2.09726 2.91696 2.09220 2.09345 2.91713 2.09646 2.09583 2.09011 2.08836 2.08895 2.90702 2.87704 2.08909 2.09090 2.09095 2.08613 2.08445 2.08399 2.08428 2.08125 2.08240 2.05051 1.87410 1.94163 1.91216 1.91066 1.91168 1.90884 1.87775 1.99421 1.89458 1.88105 1.91490 1.90764 1.86704 1.96616 1.91596 1.91242 1.90121 1.90966 1.85508 1.98564 1.89149 1.88026 1.91899 1.91492 1.86855 1.97224 1.90569 1.90396 1.91164 1.91206 1.85452 2.15308 1.96514 2.16493 1.94187 1.93342 1.94548 1.88281 1.87944 1.87804 1.91603 1.86600 1.80940 1.97877 1.88370 2.00142 1.94542 1.93713 1.93794 1.88072 1.88141 1.87845 1.89923 1.92970 1.93877 1.89720 1.89454 1.90361 1.90928 1.91213 1.92838 1.89819 1.90820 1.90738 0.00178 3.13508 -0.84404 1.30918 -2.85284 1.09174 -0.99374 3.05270 3.07295 -1.06715 0.94922 -1.09399 1.04911 3.06547 0.96126 3.10435 -1.16247 -3.06595 1.07703 -0.93910 1.10071 -1.03950 -3.05562 -0.95320 -3.09341 1.17365 2.05319 -1.09676 -2.09577 1.03747 -0.02251 3.11073 -3.09603 1.06523 -0.96583 1.05514 -1.06679 -3.09784 -0.98699 -3.10891 1.14322 -3.13309 1.01805 -1.00175 -1.00281 -3.13485 1.12852 1.01833 -1.11371 -3.13352 1.02005 3.11436 -1.07813 -3.13810 -1.04379 1.04691 -1.08748 1.00683 3.09753 -3.14129 1.04536 -1.04333 -1.01258 -3.10912 1.08538 1.01511 -1.08143 3.11307 3.08756 1.00508 -1.11093 -1.08175 3.11896 1.00294 1.09262 -0.98986 -3.10587 -3.11506 1.08886 -1.01350 1.13644 -0.94283 -3.04520 -1.08729 3.11663 1.01427</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">0.00003 0.00006 -0.00011 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">-0.00011 0.00031 0.00005 -0.00011 -0.00002 0.00002 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00014 0.00003 0.00005 -0.00008 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00008 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00011 -0.00007 0.00009 0.00010 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00005 -0.00002 0.00003 0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00012 0.00019 0.00003 0.00001 0.00006 -0.00001 0.00009 0.00009 0.00009 0.00011 0.00011 0.00010 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00006 0.00002 0.00001 0.00004 0.00000 -0.00039 -0.00043 -0.00035 -0.00040 -0.00030 -0.00035 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00008 0.00007 0.00007 0.00012 0.00011 0.00011 0.00009 0.00008 0.00008 0.00007 0.00007 0.00008 0.00004 0.00005 0.00005 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00006 0.00008 0.00006 0.00006 0.00007 0.00008 0.00016 0.00013 0.00011 0.00019 0.00016 0.00027 0.00036 0.00032 0.00083 0.00081 0.00082 0.00078 0.00076 0.00077 0.00063 0.00060 0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">0.00008 0.00011 -0.00011 -0.00007 -0.00002 0.00010 -0.00007 0.00007 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00010 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00014 0.00003 -0.00003 0.00001 -0.00015 0.00013 -0.00006 0.00009 0.00001 -0.00002 -0.00008 0.00010 -0.00002 0.00000 0.00006 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00004 -0.00007 0.00001 0.00003 0.00000 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00008 -0.00009 0.00018 -0.00008 -0.00004 -0.00006 0.00011 0.00007 -0.00009 0.00000 -0.00007 -0.00003 0.00000 0.00010 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00030 -0.00018 -0.00023 -0.00015 -0.00003 -0.00007 -0.00011 0.00000 -0.00004 0.00066 0.00061 0.00060 0.00058 0.00052 0.00051 0.00042 0.00036 0.00035 -0.00055 -0.00045 -0.00049 -0.00040 -0.00043 -0.00033 0.00013 0.00011 0.00013 0.00008 0.00006 0.00008 0.00003 0.00001 0.00003 -0.00013 -0.00015 -0.00014 -0.00008 -0.00009 -0.00008 -0.00014 -0.00015 -0.00014 -0.00007 -0.00008 -0.00010 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00006 0.00013 0.00013 0.00014 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 -0.00049 -0.00039 -0.00038 -0.00056 -0.00046 -0.00045 -0.00055 -0.00046 -0.00044 0.00121 0.00110 0.00114 0.00128 0.00116 0.00121 0.00126 0.00115 0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00004 0.00041 -0.00005 -0.00018 -0.00004 0.00012 -0.00012 0.00008 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 0.00009 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00003 -0.00007 -0.00018 0.00016 -0.00002 0.00008 -0.00001 -0.00003 -0.00006 0.00012 -0.00002 0.00000 0.00007 0.00005 -0.00004 -0.00003 -0.00001 -0.00005 -0.00005 0.00005 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00010 -0.00004 0.00010 0.00008 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00015 0.00023 -0.00010 -0.00001 -0.00003 0.00015 0.00005 -0.00009 0.00001 -0.00010 -0.00003 0.00000 0.00005 0.00013 0.00017 0.00008 -0.00001 0.00007 -0.00003 -0.00021 -0.00009 -0.00014 -0.00004 0.00008 0.00003 -0.00009 0.00003 -0.00002 0.00064 0.00062 0.00057 0.00060 0.00058 0.00053 0.00043 0.00040 0.00036 -0.00094 -0.00089 -0.00085 -0.00080 -0.00073 -0.00068 0.00011 0.00006 0.00012 0.00007 0.00002 0.00008 0.00002 -0.00003 0.00002 -0.00006 -0.00008 -0.00006 0.00004 0.00002 0.00003 -0.00005 -0.00007 -0.00006 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 0.00002 0.00020 0.00019 0.00021 0.00022 0.00021 0.00023 0.00020 0.00019 0.00022 -0.00041 -0.00023 -0.00025 -0.00045 -0.00027 -0.00029 -0.00028 -0.00010 -0.00012 0.00204 0.00190 0.00196 0.00206 0.00192 0.00198 0.00189 0.00175 0.00180</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.61699 2.94796 2.39327 2.70622 1.89092 2.94090 2.93959 2.87904 2.09098 2.91890 2.09408 2.09526 2.92132 2.09726 2.09724 2.91699 2.09217 2.09341 2.91713 2.09644 2.09580 2.09009 2.08833 2.08892 2.90700 2.87713 2.08906 2.09087 2.09092 2.08611 2.08446 2.08393 2.08427 2.08126 2.08239 2.05050 1.87416 1.94166 1.91209 1.91048 1.91184 1.90882 1.87782 1.99420 1.89455 1.88099 1.91502 1.90762 1.86704 1.96623 1.91602 1.91239 1.90118 1.90964 1.85503 1.98559 1.89154 1.88028 1.91901 1.91488 1.86855 1.97222 1.90572 1.90397 1.91165 1.91206 1.85449 2.15309 1.96516 2.16491 1.94185 1.93348 1.94549 1.88279 1.87946 1.87801 1.91600 1.86590 1.80935 1.97886 1.88378 2.00139 1.94547 1.93712 1.93793 1.88071 1.88140 1.87844 1.89928 1.92956 1.93899 1.89710 1.89453 1.90359 1.90943 1.91219 1.92829 1.89820 1.90810 1.90735 0.00178 3.13513 -0.84391 1.30935 -2.85277 1.09174 -0.99367 3.05267 3.07274 -1.06724 0.94908 -1.09402 1.04919 3.06550 0.96117 3.10439 -1.16249 -3.06530 1.07764 -0.93852 1.10131 -1.03893 -3.05509 -0.95277 -3.09301 1.17401 2.05225 -1.09765 -2.09661 1.03667 -0.02324 3.11004 -3.09592 1.06529 -0.96571 1.05521 -1.06676 -3.09776 -0.98697 -3.10895 1.14324 -3.13315 1.01798 -1.00182 -1.00278 -3.13484 1.12855 1.01828 -1.11378 -3.13358 1.02005 3.11435 -1.07815 -3.13806 -1.04376 1.04693 -1.08745 1.00686 3.09754 -3.14109 1.04555 -1.04312 -1.01236 -3.10891 1.08561 1.01531 -1.08124 3.11328 3.08715 1.00485 -1.11118 -1.08220 3.11869 1.00265 1.09234 -0.98995 -3.10599 -3.11302 1.09076 -1.01154 1.13850 -0.94091 -3.04322 -1.08540 3.11838 1.01607</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">0.000112 0.000012 0.005209 0.001001</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">-9.165188e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 11 9 11 36 5 7 9 15 6 16 17 8 18 19 10 20 21 12 22 23 24 25 26 13 14 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3849 1.5598 1.2665 1.4322 1.0007 1.5562 1.5556 1.5235 1.1065 1.5446 1.1081 1.1088 1.5459 1.1098 1.1098 1.5436 1.1071 1.1078 1.5437 1.1094 1.1091 1.106 1.1051 1.1054 1.5383 1.5225 1.1055 1.1065 1.1065 1.1039 1.103 1.1028 1.103 1.1013 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 11 5 5 5 7 7 9 4 4 4 6 6 16 5 5 5 8 8 18 4 4 4 10 10 20 6 6 6 12 12 22 1 1 2 7 7 7 24 24 25 1 1 1 3 3 13 8 8 8 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 36 7 9 15 9 15 15 6 16 17 16 17 17 8 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 2 4 4 24 25 26 25 26 26 3 13 14 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.4855 107.3778 111.2473 109.5584 109.4726 109.5314 109.3684 107.5869 114.26 108.5517 107.7762 109.7159 109.2995 106.9738 112.6526 109.7766 109.5739 108.9315 109.4153 106.2882 113.769 108.3746 107.7308 109.95 109.7169 107.0599 113.0012 109.1881 109.0889 109.5287 109.5529 106.256 123.3624 112.5944 124.0414 111.2611 110.777 111.4681 107.877 107.6839 107.6039 109.7803 106.914 103.6709 113.3751 107.9282 114.6727 111.4644 110.9892 111.0357 107.7573 107.7969 107.6275 108.818 110.5639 111.0831 108.7014 108.5494 109.0688 109.3934 109.5573 110.488 108.7581 109.332 109.2846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">11 11 9 9 9 36 36 36 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 7 7 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 3 3 3 14 14 14 1 1 1 3 3 3 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">2 4 3 13 14 1 13 14 6 16 17 6 16 17 6 16 17 10 20 21 10 20 21 10 20 21 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">0.1019 179.6268 -48.3598 75.0107 -163.4559 62.5523 -56.9373 174.9068 176.0669 -61.1429 54.3861 -62.6807 60.1094 175.6385 55.0763 177.8664 -66.6045 -175.6658 61.7091 -53.8062 63.0661 -59.559 -175.0743 -54.6141 -177.2392 67.2455 117.6391 -62.8397 -120.0786 59.4426 -1.2897 178.2314 -177.3895 61.033 -55.3377 60.4551 -61.1224 -177.4931 -56.5502 -178.1277 65.5016 -179.5129 58.3301 -57.3963 -57.457 -179.6139 64.6596 58.3458 -63.8111 -179.5376 58.4445 178.4399 -61.7721 -179.8001 -59.8047 59.9833 -62.3081 57.6873 177.4753 -179.9826 59.8949 -59.7782 -58.0167 -178.1392 62.1877 58.1613 -61.9613 178.3656 176.9039 57.5869 -63.6518 -61.9798 178.7032 57.4645 62.6024 -56.7146 -177.9533 -178.4797 62.387 -58.0694 65.1129 -54.0204 -174.4768 -62.2969 178.5697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.1391" y3="0.2821" z3="0.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6595"
                                 y3="-0.3949"
                                 z3="-1.6082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.2841"
                                 y3="0.5709"
                                 z3="-0.4809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5320"
                                 y3="-1.3590"
                                 z3="0.2852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9752"
                                 y3="-1.0367"
                                 z3="-0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.3919"
                                 y3="0.3875"
                                 z3="0.2479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1524"
                                 y3="-2.8297"
                                 z3="0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.8505"
                                 y3="0.6583"
                                 z3="-0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4752"
                                 y3="-0.4454"
                                 z3="-0.3996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2026"
                                 y3="-3.2454"
                                 z3="0.5981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1656"
                                 y3="1.2134"
                                 z3="0.1283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.2823"
                                 y3="2.0534"
                                 z3="0.3018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5775"
                                 y3="2.2748"
                                 z3="-0.8019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6808"
                                 y3="1.8709"
                                 z3="1.4071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.4677"
                                 y3="-1.1874"
                                 z3="1.3690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0781"
                                 y3="-1.1604"
                                 z3="-1.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.6587"
                                 y3="-1.7537"
                                 z3="0.3303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7506"
                                 y3="1.1200"
                                 z3="-0.2559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.2558"
                                 y3="0.5258"
                                 z3="1.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.1636"
                                 y3="-3.0385"
                                 z3="-1.0382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9175"
                                 y3="-3.4740"
                                 z3="0.4897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.5012"
                                 y3="-0.0794"
                                 z3="0.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9862"
                                 y3="0.5506"
                                 z3="-1.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2527"
                                 y3="-3.0598"
                                 z3="1.6755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.3689"
                                 y3="-4.3140"
                                 z3="0.4288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.0184"
                                 y3="-2.6986"
                                 z3="0.1157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.3274"
                                 y3="2.2265"
                                 z3="0.0268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.6709"
                                 y3="2.8183"
                                 z3="-0.1875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.1904"
                                 y3="2.1808"
                                 z3="1.3852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.2982"
                                 y3="3.0831"
                                 z3="-0.9705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6579"
                                 y3="2.7014"
                                 z3="-0.3877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.3420"
                                 y3="1.8794"
                                 z3="-1.7940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.4835"
                                 y3="2.5854"
                                 z3="1.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0927"
                                 y3="1.1145"
                                 z3="2.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8760"
                                 y3="2.3831"
                                 z3="1.9452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0895"
                                 y3="0.4603"
                                 z3="-1.4266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.308259 0.000000 2.395526 3.015311 0.000000 2.356628 2.436006 4.344427 0.000000 3.451077 3.083169 5.509998 1.538972 0.000000 3.545111 3.656268 5.725536 2.551643 1.534049 0.000000 3.407084 3.049651 4.862490 1.538739 2.563172 3.925483 0.000000 5.048061 4.864114 7.144181 3.904785 2.527876 1.528824 5.086041 0.000000 1.365211 1.223614 2.988209 1.522520 2.533953 3.055035 2.504207 4.472938 0.000000 3.528459 3.645280 4.478954 2.581714 3.939947 5.122600 1.523659 6.425770 3.060150 0.000000 1.447525 2.805423 1.426525 3.730805 4.720355 4.633273 4.661306 6.046817 2.426468 4.585736 0.000000 5.708644 5.836408 7.749893 5.070454 3.881699 2.520266 6.400770 1.520506 5.419388 7.632117 6.504700 0.000000 2.445270 2.936008 2.432858 4.340078 4.901466 4.518862 5.454853 5.704314 2.962499 5.707290 1.528955 5.966945 0.000000 2.375492 4.279198 2.370341 4.691801 5.703455 5.410777 5.656380 6.816516 3.673429 5.386658 1.527438 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.2819 -82.1638 -88.8461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2828 -2.1823 -1.9678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8513 5.2668 -1.4155 4.2828 -2.1823 -1.9678</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.9335 -9.2051 -1.8958 17.1462 1.2484 -10.0857 13.8111 2.3799 -2.6944 1.4583</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3139.2815 -1694.8491 -416.0516 49.7878 -25.3326 58.4562 1.5724 -16.5077 -1.5936 -782.9934 -533.5417 -356.3502 -2.1900 -4.0401 17.7756</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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.421742"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.096243"
                                 y3="0.657536"
                                 z3="-0.807999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.518961"
                                 y3="-1.383235"
                                 z3="0.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 y3="0.37257"
                                 z3="0.233789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.740178"
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                                 x3="-2.368722"
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                                 y3="-2.687149"
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                                 z3="-0.249641">
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                                 x3="-4.348025"
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                              </property>
                           </atom>
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                                 x3="0.861109"
                                 y3="2.142998"
                                 z3="-1.437098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.793158"
                                 y3="2.471592"
                                 z3="1.034906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.511267"
                                 y3="0.84937"
                                 z3="1.741773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.359997"
                                 y3="2.185997"
                                 z3="2.083715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.543842"
                                 y3="0.328588"
                                 z3="-1.574783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.334727 0.000000 2.448658 2.711600 0.000000 2.420757 2.466823 4.323176 0.000000 3.487559 3.070508 5.373038 1.556192 0.000000 3.609125 3.684411 5.636163 2.604407 1.544639 0.000000 3.506730 3.043491 4.865727 1.555628 2.568330 3.968253 0.000000 5.118438 4.884484 7.003180 3.977111 2.571973 1.545899 5.136700 0.000000 1.384868 1.266495 2.885647 1.523481 2.515965 3.079449 2.515084 4.507153 0.000000 3.637321 3.638623 4.606944 2.595823 3.962638 5.194243 1.543589 6.507630 3.072494 0.000000 1.559775 2.820126 1.432164 3.875823 4.811299 4.754777 4.821636 6.149354 2.518852 4.769292 0.000000 5.808142 5.883281 7.654130 5.180360 3.953676 2.576373 6.495492 1.543678 5.487316 7.765982 6.628459 0.000000 2.489081 3.156513 2.483089 4.461507 4.938222 4.502310 5.632852 5.657793 3.121543 5.922074 1.538328 5.876195 0.000000 2.423488 4.246093 2.389846 4.808643 5.877825 5.727294 5.714326 7.160993 3.705318 5.372741 1.522465 7.499145 2.576753 0.000000 2.400485 3.318912 4.632638 1.106502 2.189546 2.818059 2.187701 4.249098 2.136361 2.802335 3.960112 5.281287 4.656754 4.568808 0.000000 3.951046 2.808995 5.412908 2.178768 1.108141 2.183754 2.801584 2.824068 2.740773 4.262146 5.070260 4.256099 5.077822 6.321828 3.093524 0.000000 4.374077 4.065523 6.346758 2.169036 1.108785 2.178856 2.734608 2.786948 3.461370 4.166193 5.793730 4.233812 6.002712 6.752174 2.540096 1.781790 0.000000 3.136809 3.184422 4.914401 2.867012 2.185804 1.109841 4.314077 2.175966 2.747913 5.401091 3.997352 2.795035 3.510818 5.063803 3.171414 2.527661 3.098248 0.000000 3.588944 4.297164 5.869799 2.819791 2.183175 1.109822 4.241782 2.182231 3.417517 5.282850 4.819709 2.809629 4.699727 5.521757 2.579599 3.099469 2.548085 1.776056 0.000000 3.959800 2.770770 4.897136 2.175221 2.803039 4.263677 1.107146 5.276538 2.732050 2.185096 5.070571 6.692275 5.749567 6.160097 3.089474 2.579938 3.078408 4.500224 4.783136 0.000000 4.389597 4.042171 5.946565 2.167229 2.728779 4.167553 1.107806 5.141508 3.459065 2.182593 5.802362 6.558982 6.555113 6.620573 2.541353 3.065078 2.427213 4.760581 4.359681 1.781193 0.000000 5.745020 5.561692 7.765482 4.243887 2.799766 2.178974 5.213110 1.109400 5.086965 6.620229 6.932832 2.181433 6.599815 7.877490 4.422667 3.158931 2.555720 3.091180 2.534021 5.425152 4.979387 0.000000 5.467569 4.745044 7.064119 4.264032 2.790699 2.177437 5.257634 1.109064 4.654298 6.700874 6.383997 2.181496 5.812707 7.559789 4.782627 2.586969 3.092766 2.530935 3.094378 5.162038 5.319063 1.774722 0.000000 3.681583 4.305033 4.954167 2.857762 4.272534 5.330792 2.200945 6.695821 3.466838 1.106038 4.895547 7.855752 6.122734 5.218151 2.614631 4.813424 4.380053 5.602492 5.185812 3.112005 2.554588 6.747235 7.059574 0.000000 4.712176 4.450246 5.422756 3.549975 4.757975 6.107237 2.194123 7.323178 4.071235 1.105115 5.757298 8.658533 6.925025 6.349375 3.814248 4.931894 4.816066 6.372135 6.246115 2.533907 2.517198 7.349178 7.441307 1.787464 0.000000 3.196333 3.163198 3.657977 2.886367 4.337499 5.430770 2.203087 6.820701 2.772789 1.105423 4.038412 7.992304 5.286268 4.658572 3.177545 4.531708 4.783580 5.410943 5.574309 2.545600 3.111367 7.099925 6.959103 1.785517 1.783860 0.000000 6.881152 6.787749 8.667713 6.114470 4.769667 3.539139 7.334980 2.203179 6.479717 8.677328 7.684600 1.105500 6.871343 8.587362 6.264723 4.946755 4.913707 3.811812 3.824817 7.461126 7.312822 2.527881 2.529001 8.802148 9.517370 8.948494 0.000000 5.569250 5.617623 7.176682 5.353954 4.277367 2.844232 6.745063 2.197902 5.346931 7.941165 6.148255 1.106455 5.193942 7.046901 5.517184 4.468656 4.799761 2.609543 3.174529 6.874783 6.980965 3.107981 2.546756 8.079750 8.880676 8.015328 1.786751 0.000000 5.840930 6.325284 7.869782 5.336349 4.282612 2.844049 6.709193 2.198512 5.727951 7.871361 6.717031 1.106482 6.064283 7.385575 5.204283 4.824346 4.470269 3.157124 2.625144 7.075074 6.723467 2.548747 3.108385 7.804848 8.801960 8.136970 1.787224 1.786066 0.000000 3.456455 3.996745 2.755716 5.523567 6.017027 5.559122 6.617243 6.633890 4.124859 6.796424 2.163490 6.733138 1.103934 2.841839 5.721159 6.088345 7.091663 4.530183 5.759389 6.675330 7.579855 7.615152 6.733856 7.010713 7.759962 6.055040 7.683294 5.946637 6.931814 0.000000 2.702534 3.787646 3.424828 4.558131 4.872270 4.133979 5.913913 5.223768 3.471413 6.304096 2.185221 5.223788 1.103042 2.823577 4.568956 5.180367 5.875173 3.163790 4.154159 6.166240 6.719114 6.160596 5.543124 6.362477 7.365256 5.812643 6.237867 4.535550 5.273591 1.793387 0.000000 2.762103 2.570257 2.756481 4.208084 4.456371 4.098010 5.329098 5.119769 2.872721 5.834636 2.191605 5.454503 1.102800 3.525036 4.642726 4.385629 5.559808 3.062286 4.548816 5.265326 6.241923 6.102020 5.090099 6.203380 6.784765 5.250292 6.382620 4.760948 5.834202 1.791483 1.796579 0.000000 3.409901 4.935735 2.678206 5.818867 6.835425 6.621438 6.692718 7.993964 4.600488 6.311578 2.156287 8.229448 2.844203 1.102952 5.647878 7.194276 7.757749 5.854694 6.467239 7.048441 7.641285 8.779735 8.335982 6.211827 7.238406 5.502330 9.295024 7.665620 8.145673 2.664297 3.191339 3.849116 0.000000 2.650021 4.477445 2.590440 4.799158 6.073671 6.153452 5.459803 7.657765 3.854964 4.841157 2.157188 8.144907 3.514156 1.101350 4.486552 6.557100 6.850384 5.636356 5.903002 5.981208 6.346086 8.268433 8.074445 4.591690 5.742038 4.109547 9.243886 7.803383 8.002079 3.835241 3.820792 4.336130 1.791850 0.000000 2.625173 4.738190 3.352650 4.885500 5.821955 5.450431 5.972968 6.837834 3.998204 5.760717 2.169478 7.020599 2.828297 1.101958 4.456944 6.409812 6.634178 4.844953 5.066571 6.539376 6.763200 7.522516 7.373104 5.458503 6.796181 5.218770 8.112414 6.603884 6.767837 3.204333 2.627601 3.826831 1.798754 1.796919 0.000000 2.622335 1.982056 1.000656 4.025488 4.922802 5.297770 4.491452 6.572617 2.559082 4.454373 1.976982 7.324611 2.629932 3.256470 4.563045 4.781124 5.921143 4.580152 5.710835 4.323573 5.585261 7.344043 6.496068 4.996478 5.216999 3.554874 8.283941 6.858518 7.669311 3.015444 3.627325 2.478433 3.600519 3.493805 4.107113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7169181 0.4155400 0.2990005</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= 179 180 180 180 180 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 7643 LenP2D= 24768.</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= 184 RedAO= T EigKep= 2.21D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 180 180 MxSgAt= 36 MxSgA2= 36.</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">-656.737324008418</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.902791183780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165467175362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.060773530347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157982346567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.827101972842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.233671557505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.052566681957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.225464709116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.197196699714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144630017756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198293508266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001096808553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198618995071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325486805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198663420974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044425903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198535802432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127618542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198535350326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000452106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198536090406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000740080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198536158159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198536188016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198536189223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198536189242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.198536189262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-657.198536189</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.547238887250e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.517869771533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.213789842706e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 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">-5.67860308e-01 3.82188571e-01 2.55192249e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001285562 -0.004068424 0.018385834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011843443 0.003222293 -0.045311357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010346456 -0.008044998 0.010120866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980098 -0.005877379 0.005988070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005546669 0.005088093 -0.002963870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004443253 -0.008927126 -0.003144938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002567895 -0.004542479 -0.005752298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002723285 0.003535364 0.001953924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026323730 -0.021307164 0.034123188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002433458 0.000836071 0.000986183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018241862 0.040432311 0.002098896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005614301 0.002960224 -0.000863869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003658157 0.006394432 -0.010035761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646395 -0.006603809 0.008308029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769707 0.003198239 0.004610593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287683 -0.001641790 -0.007089343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990865 -0.005334243 0.003422046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005010337 0.005583957 -0.003244179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469625 0.001733706 0.007563957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002106038 0.000258590 -0.007341423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007334656 -0.001818882 0.002376473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003876819 -0.006764193 0.002379242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736462 -0.002572401 -0.007435464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002154471 0.001159656 0.007258720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025663 -0.006512933 -0.000651404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006314734 0.003362753 -0.001710427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007034258 0.003934819 -0.000810974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003721227 0.005896712 -0.002521070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686038 0.001863688 0.007041807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004382861 0.003948865 0.004333433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003701499 0.002871365 0.003255139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415659 -0.005381192 -0.004204423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708917 0.002547830 -0.004676163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001536130 -0.005263058 0.001515715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004895801 0.002615966 0.000467796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308546 -0.006784860 -0.018432943</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045311357</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009254100</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">-657.214185123608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207172491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022048882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214206755728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000416763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207388677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000632950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207405801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207409273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207409452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207409487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214207409485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-657.214207409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.538790829932e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.494665493992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.202768502860e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.802349 -18.765314 -18.762309 -10.028284 -10.019950 -9.915007 -9.897563 -9.897012 -9.896866 -9.890952 -9.890921 -9.890690 -9.881402 -9.880756 -1.010694 -0.946562 -0.917286 -0.746495 -0.715325 -0.706338 -0.663237 -0.639799 -0.621343 -0.577063 -0.549325 -0.529872 -0.514885 -0.500152 -0.457662 -0.434786 -0.418019 -0.417523 -0.408066 -0.397409 -0.382856 -0.375929 -0.369499 -0.363683 -0.359862 -0.348015 -0.345929 -0.343919 -0.330115 -0.326802 -0.323578 -0.312493 -0.302207 -0.297841 -0.291929 -0.288737 -0.282051 -0.278177 -0.269393 -0.261740 -0.237904 -0.225662 -0.050829 0.044920 0.069517 0.083321 0.089818 0.095907 0.099859 0.109867 0.110452 0.118557 0.121294 0.127273 0.136261 0.139741 0.147495 0.156489 0.159769 0.165140 0.166187 0.174328 0.176851 0.183400 0.184920 0.187578 0.189752 0.194042 0.196420 0.201787 0.205613 0.209562 0.213388 0.221102 0.234869 0.243026 0.250177 0.263856 0.269128 0.272717 0.281956 0.284884 0.288634 0.294821 0.303643 0.310815 0.315314 0.323952 0.351063 0.363827 0.367358 0.374115 0.377044 0.382656 0.387254 0.399429 0.412645 0.420543 0.444186 0.449034 0.468011 0.488400 0.492955 0.502031 0.507753 0.518300 0.533062 0.558679 0.568229 0.608414 0.639502 0.675962 0.711579 0.738557 0.754465 0.768774 0.820720 0.845010 0.852531 0.879314 0.897454 0.902207 0.928486 0.945853 0.955343 0.974463 0.981363 1.008923 1.013226 1.029727 1.047330 1.052114 1.059492 1.073055 1.081698 1.083964 1.094157 1.109058 1.115235 1.123137 1.138505 1.148619 1.159517 1.178997 1.182972 1.202559 1.234782 1.248425 1.267398 1.283721 1.342521 1.376902 1.509199 1.636681 1.736110 1.837104 22.404068 22.451373 22.529425 22.575060 22.608383 22.609044 22.633479 22.646947 22.658102 22.679565 22.688149 41.498860 41.561616 41.571502</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.114980 29.116942 29.116974 15.956565 15.963586 15.956666 15.958220 15.957561 15.955294 15.959045 15.954792 15.957705 15.957687 15.957297 2.405114 2.612073 2.828023 1.404954 1.568449 1.394500 1.377104 1.369411 1.502318 1.573601 1.425217 1.621836 1.251279 1.688570 1.237475 1.480594 1.399379 1.452650 1.164422 1.448236 1.123537 1.107706 1.245086 1.080686 1.520494 1.206542 1.270840 1.204944 1.318634 1.278389 1.344510 1.351588 1.446472 1.190453 1.210154 1.672199 1.561974 1.049685 1.502107 2.378799 2.360899 2.425325 2.293456 2.463891 1.433164 1.026488 1.272534 1.530687 1.076582 1.031378 1.167412 1.213585 1.114869 1.287412 1.126537 1.552236 0.876746 1.347553 1.378246 1.181149 1.458215 0.950897 1.253362 1.114880 1.082345 1.183704 1.274396 1.170424 1.346240 1.281480 1.276207 1.335181 1.509411 1.552175 1.321138 1.294459 1.638019 1.410696 1.606549 1.279544 1.428519 1.570706 1.408060 1.559348 1.380884 1.236250 1.589340 1.675926 1.629647 2.234250 1.806979 2.055494 2.002570 2.018344 1.822419 2.039051 2.364821 2.391986 2.026339 2.105605 2.471399 2.252681 2.489710 2.145860 2.112114 1.925490 2.162964 2.030725 1.933403 2.260982 2.162724 1.873849 2.295665 2.291428 2.713254 2.508030 2.720586 2.874308 3.064605 3.077688 2.858708 3.031263 2.876561 3.100208 2.997456 3.032006 3.008393 2.677014 2.875506 2.722433 2.903950 2.801252 2.752624 2.794100 2.548014 2.582125 2.668760 2.628770 2.669050 2.732270 2.649913 2.700378 2.739445 2.662021 2.539062 2.655256 2.797551 2.776213 2.662812 2.812864 2.872848 2.965808 2.899332 5.051895 5.230976 5.298172 57.407250 57.412472 57.411147 57.411364 57.395720 57.390224 57.396510 57.394743 57.383999 57.381104 57.372755 105.847371 105.842173 105.846425</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.538790829932D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2310.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:46:28.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.237895 -0.241341 -0.416845 -0.117905 -0.445640 -0.352015 -0.432098 -0.368925 0.237408 -0.702830 0.261759 -0.703972 -0.753499 -0.710183 0.224675 0.221507 0.203727 0.200835 0.195336 0.225479 0.209818 0.199022 0.206220 0.213115 0.215997 0.236300 0.219384 0.211282 0.212360 0.240174 0.230760 0.264144 0.226011 0.247260 0.215943 0.364634</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="51">-9.91501 -9.89756 -9.89701 -9.89687 -9.89095 -9.89092 -9.89069 -9.88140 -9.88076 -1.01069 -0.94656 -0.91729 -0.74649 -0.71532 -0.70634 -0.66324 -0.63980 -0.62134 -0.57706 -0.54932 -0.52987 -0.51488 -0.50015 -0.45766 -0.43479 -0.41802 -0.41752 -0.40807 -0.39741 -0.38286 -0.37593 -0.36950 -0.36368 -0.35986 -0.34801 -0.34593 -0.34392 -0.33012 -0.32680 -0.32358 -0.31249 -0.30221 -0.29784 -0.29193 -0.28874 -0.28205 -0.27818 -0.26939 -0.26174 -0.23790 -0.22566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.05083 0.04492 0.06952 0.08332 0.08982 0.09591 0.09986 0.10987 0.11045 0.11856 0.12129 0.12727 0.13626 0.13974 0.14750 0.15649 0.15977 0.16514 0.16619 0.17433 0.17685 0.18340 0.18492 0.18758 0.18975 0.19404 0.19642 0.20179 0.20561 0.20956 0.21339 0.22110 0.23487 0.24303 0.25018 0.26386 0.26913 0.27272 0.28196 0.28488 0.28863 0.29482 0.30364 0.31082 0.31531 0.32395 0.35106 0.36383 0.36736 0.37412 0.37704 0.38266 0.38725 0.39943 0.41265 0.42054 0.44419 0.44903 0.46801 0.48840 0.49295 0.50203 0.50775 0.51830 0.53306 0.55868 0.56823 0.60841 0.63950 0.67596 0.71158 0.73856 0.75446 0.76877 0.82072 0.84501 0.85253 0.87931 0.89745 0.90221 0.92849 0.94585 0.95534 0.97446 0.98136 1.00892 1.01323 1.02973 1.04733 1.05211 1.05949 1.07305 1.08170 1.08396 1.09416 1.10906 1.11523 1.12314 1.13850 1.14862 1.15952 1.17900 1.18297 1.20256 1.23478 1.24842 1.26740 1.28372 1.34252 1.37690 1.50920 1.63668 1.73611 1.83710 22.40407 22.45137 22.52942 22.57506 22.60838 22.60904 22.63348 22.64695 22.65810 22.67956 22.68815 41.49886 41.56162 41.57150</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-18.80235 -18.76531 -18.76231 -10.02828 -10.01995 -9.91501 -9.89756 -9.89701 -9.89687 -9.89095 -9.89092 -9.89069 -9.88140 -9.88076 -1.01069 -0.94656 -0.91729 -0.74649 -0.71532 -0.70634 -0.66324 -0.63980 -0.62134 -0.57706 -0.54932 -0.52987 -0.51488 -0.50015 -0.45766 -0.43479 -0.41802 -0.41752 -0.40807 -0.39741 -0.38286 -0.37593 -0.36950 -0.36368 -0.35986 -0.34801 -0.34593 -0.34392 -0.33012 -0.32680 -0.32358 -0.31249 -0.30221 -0.29784 -0.29193 -0.28874 -0.28205 -0.27818 -0.26939 -0.26174 -0.23790 -0.22566 -0.05083 0.04492 0.06952 0.08332 0.08982 0.09591 0.09986 0.10987 0.11045 0.11856 0.12129 0.12727 0.13626 0.13974 0.14750 0.15649 0.15977 0.16514 0.16619 0.17433 0.17685 0.18340 0.18492 0.18758 0.18975 0.19404 0.19642 0.20179 0.20561 0.20956 0.21339 0.22110 0.23487 0.24303 0.25018 0.26386 0.26913 0.27272 0.28196 0.28488 0.28863 0.29482 0.30364 0.31082 0.31531 0.32395 0.35106 0.36383 0.36736 0.37412 0.37704 0.38266 0.38725 0.39943 0.41265 0.42054 0.44419 0.44903 0.46801 0.48840 0.49295 0.50203 0.50775 0.51830 0.53306 0.55868 0.56823 0.60841 0.63950 0.67596 0.71158 0.73856 0.75446 0.76877 0.82072 0.84501 0.85253 0.87931 0.89745 0.90221 0.92849 0.94585 0.95534 0.97446 0.98136 1.00892 1.01323 1.02973 1.04733 1.05211 1.05949 1.07305 1.08170 1.08396 1.09416 1.10906 1.11523 1.12314 1.13850 1.14862 1.15952 1.17900 1.18297 1.20256 1.23478 1.24842 1.26740 1.28372 1.34252 1.37690 1.50920 1.63668 1.73611 1.83710 22.40407 22.45137 22.52942 22.57506 22.60838 22.60904 22.63348 22.64695 22.65810 22.67956 22.68815 41.49886 41.56162 41.57150</array>
                        <matrix cols="184"
                                dataType="xsd:double"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                            dictRef="x:d"
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.838E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.258E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.2760936,4.7472127,-1.4711191,2.6671381,1.2134299,-0.9048688</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6942716 0.295274 0.5352383</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.149954"
                        y3="0.35266119"
                        z3="0.64628334">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025062 -0.000008606 0.000014709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009436 -0.000001075 0.000110837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026308 -0.000004095 -0.000012325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000054162 -0.000036686 0.000004337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052546 0.000024933 0.000008252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008781 -0.000007802 -0.000003414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000043441 0.000013269 0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002877 0.000006289 0.000009003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013337 -0.000011311 -0.000134901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001749 -0.000011618 0.000000237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000032498 0.000012935 -0.000020421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002307 0.000019423 0.000008057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025400 -0.000038782 -0.000034191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029340 -0.000000884 -0.000005309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014205 -0.000006631 -0.000001521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001556 -0.000002248 0.000005874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007336 0.000015299 0.000000257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009495 -0.000000110 0.000011739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004333 0.000006091 -0.000003141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011878 -0.000001919 0.000006541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001980 0.000008976 -0.000006440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004422 0.000017240 0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000787 0.000011521 0.000016961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007266 -0.000008655 -0.000010498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008794 0.000008334 -0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010319 -0.000016435 -0.000003143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014634 0.000020403 0.000017758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001346 0.000004768 0.000011837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008033 0.000011555 -0.000001556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008403 -0.000004793 -0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005199 -0.000000856 0.000004542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007937 0.000022507 0.000006232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000638 -0.000004768 0.000009701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000014527 -0.000012147 -0.000004563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000012181 -0.000010374 0.000000696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010457 -0.000013747 -0.000007041</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.71037437"
                        y3="-0.42174237"
                        z3="-1.51196159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.09624304"
                        y3="0.65753632"
                        z3="-0.80799904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51896144"
                        y3="-1.3832355"
                        z3="0.39839996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.95024042"
                        y3="-1.0518474"
                        z3="-0.1147809"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.43546557"
                        y3="0.37256988"
                        z3="0.2337888"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14003973"
                        y3="-2.86149979"
                        z3="0.09652091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.88356644"
                        y3="0.64003191"
                        z3="-0.23660657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48885895"
                        y3="-0.45335674"
                        z3="-0.26539004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.22750243"
                        y3="-3.28372223"
                        z3="0.67464051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.21656078"
                        y3="1.34498965"
                        z3="0.08902951"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.37260101"
                        y3="2.06565338"
                        z3="0.09714463"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4487661"
                        y3="2.50072938"
                        z3="-0.57520758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.01881759"
                        y3="1.74017769"
                        z3="1.32114583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.46833203"
                        y3="-1.20692531"
                        z3="1.48959064"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.97316118"
                        y3="-1.19624402"
                        z3="-1.21323509"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.64742886"
                        y3="-1.79407878"
                        z3="0.32388273"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.76183275"
                        y3="1.12276683"
                        z3="-0.23007632"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.36872207"
                        y3="0.53016537"
                        z3="1.3303354"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.14718306"
                        y3="-3.00645715"
                        z3="-1.00107111"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.93780143"
                        y3="-3.50642274"
                        z3="0.51471384"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.56179826"
                        y3="-0.10347902"
                        z3="0.23025582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.94605326"
                        y3="0.47294198"
                        z3="-1.33122934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2572056"
                        y3="-3.15086629"
                        z3="1.77226845"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.43414291"
                        y3="-4.34708368"
                        z3="0.45591613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.05132865"
                        y3="-2.68714882"
                        z3="0.24177656"/>
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                        id="a27"
                        x3="-5.40948564"
                        y3="2.22918207"
                        z3="-0.24964056"/>
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                        id="a28"
                        x3="-3.73138761"
                        y3="2.82763141"
                        z3="-0.38501438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.348025"
                        y3="2.24874373"
                        z3="1.1880971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.17478842"
                        y3="3.25164067"
                        z3="-0.93254958"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.76997046"
                        y3="2.98174351"
                        z3="0.14905968"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.86110919"
                        y3="2.14299804"
                        z3="-1.4370981"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.79315839"
                        y3="2.47159183"
                        z3="1.03490614"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.51126651"
                        y3="0.84937029"
                        z3="1.74177277"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.35999657"
                        y3="2.1859969"
                        z3="2.08371492"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54384182"
                        y3="0.32858781"
                        z3="-1.57478346"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100885</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H22O3)]</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>
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                        id="a1"
                        x3="1.14995"
                        y3="0.35266"
                        z3="0.64628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.71037"
                        y3="-0.42174"
                        z3="-1.51196"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.09624"
                        y3="0.65754"
                        z3="-0.8080"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51896"
                        y3="-1.38324"
                        z3="0.3984"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.95024"
                        y3="-1.05185"
                        z3="-0.11478"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.43547"
                        y3="0.37257"
                        z3="0.23379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14004"
                        y3="-2.8615"
                        z3="0.09652"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.88357"
                        y3="0.64003"
                        z3="-0.23661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48886"
                        y3="-0.45336"
                        z3="-0.26539"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2275"
                        y3="-3.28372"
                        z3="0.67464"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.21656"
                        y3="1.34499"
                        z3="0.08903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.3726"
                        y3="2.06565"
                        z3="0.09715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.44877"
                        y3="2.50073"
                        z3="-0.57521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.01882"
                        y3="1.74018"
                        z3="1.32115"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.46833"
                        y3="-1.20693"
                        z3="1.48959"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.97316"
                        y3="-1.19624"
                        z3="-1.21324"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.64743"
                        y3="-1.79408"
                        z3="0.32388"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.76183"
                        y3="1.12277"
                        z3="-0.23008"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.36872"
                        y3="0.53017"
                        z3="1.33034"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.14718"
                        y3="-3.00646"
                        z3="-1.00107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9378"
                        y3="-3.50642"
                        z3="0.51471"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5618"
                        y3="-0.10348"
                        z3="0.23026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.94605"
                        y3="0.47294"
                        z3="-1.33123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.25721"
                        y3="-3.15087"
                        z3="1.77227"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.43414"
                        y3="-4.34708"
                        z3="0.45592"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.05133"
                        y3="-2.68715"
                        z3="0.24178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.40949"
                        y3="2.22918"
                        z3="-0.24964"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.73139"
                        y3="2.82763"
                        z3="-0.38501"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.34802"
                        y3="2.24874"
                        z3="1.1881"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.17479"
                        y3="3.25164"
                        z3="-0.93255"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.76997"
                        y3="2.98174"
                        z3="0.14906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.86111"
                        y3="2.1430"
                        z3="-1.4371"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.79316"
                        y3="2.47159"
                        z3="1.03491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.51127"
                        y3="0.84937"
                        z3="1.74177"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3600"
                        y3="2.1860"
                        z3="2.08372"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54384"
                        y3="0.32859"
                        z3="-1.57478"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C 11 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/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-16923.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=000100885-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100885</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000171 0.000043 0.070338 0.028877</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">-9.746214e-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">980.8037013760</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.149954"
                                 y3="0.352661"
                                 z3="0.646283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.710374"
                                 y3="-0.421742"
                                 z3="-1.511962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.096243"
                                 y3="0.657536"
                                 z3="-0.807999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.518961"
                                 y3="-1.383235"
                                 z3="0.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.95024"
                                 y3="-1.051847"
                                 z3="-0.114781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.435466"
                                 y3="0.37257"
                                 z3="0.233789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.14004"
                                 y3="-2.8615"
                                 z3="0.096521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.883566"
                                 y3="0.640032"
                                 z3="-0.236607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.488859"
                                 y3="-0.453357"
                                 z3="-0.26539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.227502"
                                 y3="-3.283722"
                                 z3="0.674641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.216561"
                                 y3="1.34499"
                                 z3="0.08903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.372601"
                                 y3="2.065653"
                                 z3="0.097145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.448766"
                                 y3="2.500729"
                                 z3="-0.575208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.018818"
                                 y3="1.740178"
                                 z3="1.321146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.468332"
                                 y3="-1.206925"
                                 z3="1.489591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.973161"
                                 y3="-1.196244"
                                 z3="-1.213235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.647429"
                                 y3="-1.794079"
                                 z3="0.323883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.761833"
                                 y3="1.122767"
                                 z3="-0.230076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.368722"
                                 y3="0.530165"
                                 z3="1.330335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.147183"
                                 y3="-3.006457"
                                 z3="-1.001071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.937801"
                                 y3="-3.506423"
                                 z3="0.514714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.561798"
                                 y3="-0.103479"
                                 z3="0.230256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.946053"
                                 y3="0.472942"
                                 z3="-1.331229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.257206"
                                 y3="-3.150866"
                                 z3="1.772268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.434143"
                                 y3="-4.347084"
                                 z3="0.455916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.051329"
                                 y3="-2.687149"
                                 z3="0.241777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.409486"
                                 y3="2.229182"
                                 z3="-0.249641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.731388"
                                 y3="2.827631"
                                 z3="-0.385014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.348025"
                                 y3="2.248744"
                                 z3="1.188097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.174788"
                                 y3="3.251641"
                                 z3="-0.93255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.76997"
                                 y3="2.981744"
                                 z3="0.14906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.861109"
                                 y3="2.142998"
                                 z3="-1.437098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.793158"
                                 y3="2.471592"
                                 z3="1.034906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.511267"
                                 y3="0.84937"
                                 z3="1.741773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.359997"
                                 y3="2.185997"
                                 z3="2.083715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.543842"
                                 y3="0.328588"
                                 z3="-1.574783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.334727 0.000000 2.448658 2.711600 0.000000 2.420756 2.466823 4.323175 0.000000 3.487558 3.070507 5.373038 1.556192 0.000000 3.609125 3.684411 5.636163 2.604408 1.544639 0.000000 3.506730 3.043492 4.865727 1.555628 2.568330 3.968253 0.000000 5.118437 4.884484 7.003180 3.977111 2.571973 1.545898 5.136700 0.000000 1.384868 1.266495 2.885647 1.523480 2.515964 3.079450 2.515084 4.507153 0.000000 3.637320 3.638624 4.606944 2.595822 3.962638 5.194243 1.543588 6.507629 3.072494 0.000000 1.559775 2.820127 1.432164 3.875823 4.811299 4.754778 4.821637 6.149354 2.518853 4.769293 0.000000 5.808142 5.883281 7.654130 5.180359 3.953676 2.576372 6.495491 1.543678 5.487316 7.765981 6.628460 0.000000 2.489081 3.156512 2.483089 4.461506 4.938221 4.502310 5.632852 5.657792 3.121543 5.922073 1.538328 5.876195 0.000000 2.423488 4.246094 2.389847 4.808643 5.877825 5.727295 5.714327 7.160993 3.705318 5.372742 1.522465 7.499146 2.576754 0.000000 2.400485 3.318913 4.632637 1.106502 2.189546 2.818059 2.187702 4.249098 2.136361 2.802335 3.960113 5.281287 4.656754 4.568808 0.000000 3.951046 2.808995 5.412908 2.178768 1.108141 2.183754 2.801584 2.824068 2.740772 4.262145 5.070260 4.256099 5.077822 6.321828 3.093524 0.000000 4.374077 4.065523 6.346758 2.169037 1.108786 2.178856 2.734608 2.786948 3.461370 4.166192 5.793730 4.233811 6.002712 6.752175 2.540096 1.781790 0.000000 3.136809 3.184423 4.914401 2.867012 2.185803 1.109841 4.314077 2.175966 2.747913 5.401091 3.997353 2.795034 3.510818 5.063804 3.171414 2.527662 3.098248 0.000000 3.588944 4.297163 5.869799 2.819790 2.183174 1.109822 4.241782 2.182231 3.417517 5.282849 4.819709 2.809628 4.699727 5.521757 2.579598 3.099468 2.548084 1.776056 0.000000 3.959800 2.770770 4.897135 2.175221 2.803038 4.263677 1.107146 5.276537 2.732050 2.185096 5.070572 6.692274 5.749566 6.160097 3.089474 2.579938 3.078408 4.500224 4.783135 0.000000 4.389597 4.042172 5.946565 2.167229 2.728780 4.167554 1.107806 5.141508 3.459065 2.182592 5.802363 6.558982 6.555113 6.620573 2.541353 3.065078 2.427214 4.760582 4.359681 1.781193 0.000000 5.745020 5.561692 7.765482 4.243887 2.799766 2.178973 5.213109 1.109400 5.086965 6.620228 6.932832 2.181432 6.599814 7.877490 4.422667 3.158931 2.555720 3.091179 2.534021 5.425152 4.979387 0.000000 5.467569 4.745043 7.064119 4.264032 2.790698 2.177436 5.257633 1.109063 4.654298 6.700874 6.383997 2.181496 5.812707 7.559789 4.782627 2.586969 3.092766 2.530934 3.094377 5.162038 5.319063 1.774722 0.000000 3.681582 4.305033 4.954166 2.857762 4.272534 5.330792 2.200945 6.695821 3.466837 1.106037 4.895546 7.855752 6.122733 5.218151 2.614631 4.813424 4.380053 5.602492 5.185812 3.112004 2.554588 6.747235 7.059574 0.000000 4.712176 4.450247 5.422756 3.549975 4.757975 6.107237 2.194123 7.323178 4.071235 1.105115 5.757299 8.658533 6.925025 6.349376 3.814249 4.931894 4.816067 6.372136 6.246115 2.533907 2.517198 7.349178 7.441307 1.787464 0.000000 3.196333 3.163199 3.657977 2.886367 4.337499 5.430771 2.203088 6.820701 2.772789 1.105424 4.038413 7.992304 5.286268 4.658572 3.177545 4.531708 4.783580 5.410944 5.574309 2.545601 3.111367 7.099925 6.959103 1.785516 1.783860 0.000000 6.881153 6.787749 8.667714 6.114470 4.769667 3.539139 7.334980 2.203179 6.479717 8.677328 7.684601 1.105501 6.871343 8.587363 6.264724 4.946755 4.913707 3.811812 3.824817 7.461126 7.312822 2.527881 2.529001 8.802148 9.517371 8.948495 0.000000 5.569250 5.617623 7.176683 5.353953 4.277366 2.844232 6.745062 2.197902 5.346932 7.941165 6.148255 1.106455 5.193942 7.046901 5.517184 4.468656 4.799761 2.609543 3.174528 6.874783 6.980965 3.107981 2.546756 8.079750 8.880676 8.015328 1.786751 0.000000 5.840930 6.325284 7.869782 5.336349 4.282612 2.844049 6.709193 2.198513 5.727951 7.871361 6.717031 1.106482 6.064283 7.385575 5.204283 4.824346 4.470270 3.157123 2.625145 7.075074 6.723468 2.548747 3.108385 7.804848 8.801960 8.136971 1.787225 1.786065 0.000000 3.456455 3.996745 2.755716 5.523567 6.017027 5.559122 6.617243 6.633890 4.124860 6.796424 2.163490 6.733138 1.103934 2.841840 5.721159 6.088345 7.091663 4.530183 5.759389 6.675330 7.579856 7.615152 6.733855 7.010713 7.759962 6.055040 7.683294 5.946637 6.931813 0.000000 2.702535 3.787646 3.424829 4.558131 4.872270 4.133980 5.913914 5.223768 3.471413 6.304097 2.185221 5.223787 1.103043 2.823577 4.568956 5.180367 5.875174 3.163790 4.154159 6.166241 6.719114 6.160596 5.543123 6.362477 7.365257 5.812644 6.237867 4.535550 5.273591 1.793387 0.000000 2.762103 2.570256 2.756481 4.208083 4.456371 4.098010 5.329098 5.119768 2.872722 5.834636 2.191605 5.454503 1.102799 3.525036 4.642726 4.385629 5.559808 3.062286 4.548816 5.265326 6.241923 6.102020 5.090098 6.203380 6.784765 5.250292 6.382620 4.760949 5.834202 1.791483 1.796580 0.000000 3.409901 4.935735 2.678206 5.818866 6.835424 6.621438 6.692719 7.993963 4.600488 6.311578 2.156287 8.229447 2.844203 1.102952 5.647878 7.194275 7.757749 5.854693 6.467239 7.048440 7.641285 8.779735 8.335981 6.211827 7.238406 5.502330 9.295024 7.665620 8.145673 2.664297 3.191339 3.849115 0.000000 2.650022 4.477446 2.590441 4.799158 6.073671 6.153453 5.459803 7.657765 3.854964 4.841157 2.157189 8.144908 3.514157 1.101350 4.486552 6.557100 6.850385 5.636357 5.903003 5.981208 6.346086 8.268433 8.074445 4.591689 5.742039 4.109547 9.243887 7.803383 8.002079 3.835243 3.820793 4.336131 1.791850 0.000000 2.625173 4.738191 3.352650 4.885499 5.821955 5.450432 5.972968 6.837835 3.998205 5.760717 2.169478 7.020600 2.828298 1.101958 4.456944 6.409812 6.634179 4.844953 5.066571 6.539376 6.763201 7.522517 7.373104 5.458503 6.796181 5.218770 8.112415 6.603884 6.767838 3.204334 2.627601 3.826831 1.798754 1.796919 0.000000 2.622334 1.982056 1.000655 4.025488 4.922802 5.297771 4.491452 6.572616 2.559082 4.454373 1.976982 7.324611 2.629931 3.256469 4.563045 4.781124 5.921144 4.580152 5.710834 4.323573 5.585261 7.344043 6.496068 4.996477 5.216999 3.554874 8.283941 6.858519 7.669311 3.015444 3.627326 2.478433 3.600518 3.493804 4.107113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H22O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.169696"
                                 y3="-0.2999"
                                 z3="-0.624429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.696588"
                                 y3="0.389724"
                                 z3="1.555374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.078755"
                                 y3="-0.7005"
                                 z3="0.855754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.474968"
                                 y3="1.453005"
                                 z3="-0.337271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.922332"
                                 y3="1.125359"
                                 z3="0.131256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.42363"
                                 y3="-0.2742"
                                 z3="-0.288082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.078028"
                                 y3="2.91021"
                                 z3="0.035518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.885817"
                                 y3="-0.535874"
                                 z3="0.140097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.502612"
                                 y3="0.478168"
                                 z3="0.30695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.308542"
                                 y3="3.332476"
                                 z3="-0.495312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2073"
                                 y3="-1.33363"
                                 z3="-0.088073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.391263"
                                 y3="-1.937198"
                                 z3="-0.264572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.406146"
                                 y3="-2.502852"
                                 z3="0.509862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.029276"
                                 y3="-1.690173"
                                 z3="-1.31898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.403731"
                                 y3="1.322352"
                                 z3="-1.433721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.966562"
                                 y3="1.223337"
                                 z3="1.234171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.597393"
                                 y3="1.897716"
                                 z3="-0.289653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.772794"
                                 y3="-1.055169"
                                 z3="0.157167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.335855"
                                 y3="-0.386214"
                                 z3="-1.388742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.106458"
                                 y3="3.008506"
                                 z3="1.137926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.855691"
                                 y3="3.586262"
                                 z3="-0.371212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.541298"
                                 y3="0.238625"
                                 z3="-0.308529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.969137"
                                 y3="-0.414368"
                                 z3="1.239331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.359727"
                                 y3="3.245872"
                                 z3="-1.596765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.528135"
                                 y3="4.381782"
                                 z3="-0.226956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.11275"
                                 y3="2.703641"
                                 z3="-0.071311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.437983"
                                 y3="-2.097036"
                                 z3="0.053173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.773426"
                                 y3="-2.730142"
                                 z3="0.197769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.346186"
                                 y3="-2.074176"
                                 z3="-1.361617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.111641"
                                 y3="-3.280932"
                                 z3="0.849772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.735218"
                                 y3="-2.940638"
                                 z3="-0.248361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.806063"
                                 y3="-2.171775"
                                 z3="1.373838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.784932"
                                 y3="-2.446605"
                                 z3="-1.048247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.5455"
                                 y3="-0.791105"
                                 z3="-1.690679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.37973"
                                 y3="-2.091524"
                                 z3="-2.113536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.515488"
                                 y3="-0.394755"
                                 z3="1.624234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7169181 0.4155400 0.2990005</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= 8256 NPrTT= 40830 LenC2= 7643 LenP2D= 24768.</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= 184 RedAO= T EigKep= 2.21D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36.</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">-656.776423921125</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.929713780059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153289858934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.038338211193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108624431134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.091465809106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.946872402087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.115567762606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.024101953500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.202642516017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087074753411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.213638770758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010996254741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214295993234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000657222476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214356477282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060484049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213082382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000143394900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214212556655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000525727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213288161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000731505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213367284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213393879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213395539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213395601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.214213395618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-657.214213396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.538790631137e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.494665543566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.202768565681e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122710 IEndB=      122710 NGot=   939524096 MDV=   794552677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552677 LenY=   794518380</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=  17020 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523548 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=148024863.</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= 17020 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 7.17D-15 1.00D-09 XBig12= 1.28D+02 5.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 7.68D+01 3.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 1.43D-01 4.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 4.39D-05 4.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 2.23D-09 5.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 1.25D-13 3.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.17D-15 1.00D-09 XBig12= 1.13D-16 1.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 483 with 111 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 130.03 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">141.652 -3.202 136.658 -2.039 2.081 111.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.643 -13.930 194.007 2.483 6.976 216.778</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">PT1982.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:55:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.80234 -18.76531 -18.76231 -10.02828 -10.01994 -9.91501 -9.89757 -9.89702 -9.89686 -9.89095 -9.89092 -9.89069 -9.88140 -9.88076 -1.01069 -0.94656 -0.91728 -0.74650 -0.71532 -0.70634 -0.66324 -0.63980 -0.62134 -0.57706 -0.54933 -0.52987 -0.51489 -0.50015 -0.45766 -0.43478 -0.41802 -0.41752 -0.40807 -0.39741 -0.38286 -0.37593 -0.36950 -0.36368 -0.35986 -0.34801 -0.34593 -0.34392 -0.33012 -0.32680 -0.32358 -0.31249 -0.30221 -0.29784 -0.29193 -0.28874 -0.28205 -0.27818 -0.26939 -0.26173 -0.23790 -0.22566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.05083 0.04492 0.06952 0.08332 0.08982 0.09591 0.09986 0.10987 0.11045 0.11856 0.12129 0.12727 0.13626 0.13974 0.14748 0.15649 0.15978 0.16514 0.16619 0.17432 0.17685 0.18340 0.18492 0.18758 0.18975 0.19404 0.19642 0.20179 0.20561 0.20956 0.21339 0.22110 0.23487 0.24303 0.25018 0.26386 0.26913 0.27272 0.28196 0.28489 0.28864 0.29481 0.30364 0.31081 0.31531 0.32395 0.35106 0.36383 0.36736 0.37412 0.37705 0.38265 0.38726 0.39945 0.41265 0.42054 0.44419 0.44905 0.46802 0.48841 0.49295 0.50203 0.50777 0.51828 0.53305 0.55867 0.56822 0.60842 0.63950 0.67596 0.71156 0.73857 0.75447 0.76878 0.82072 0.84501 0.85253 0.87931 0.89746 0.90222 0.92848 0.94585 0.95534 0.97446 0.98135 1.00892 1.01322 1.02972 1.04732 1.05211 1.05949 1.07306 1.08170 1.08396 1.09416 1.10906 1.11523 1.12314 1.13851 1.14862 1.15951 1.17900 1.18297 1.20256 1.23478 1.24843 1.26740 1.28372 1.34253 1.37690 1.50919 1.63668 1.73612 1.83713 22.40407 22.45138 22.52942 22.57506 22.60838 22.60904 22.63348 22.64694 22.65810 22.67956 22.68814 41.49887 41.56162 41.57151</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.270395 -0.303770 -0.426576 -0.145287 -0.417689 -0.349918 -0.398826 -0.353991 0.253628 -0.703897 0.265365 -0.697841 -0.697669 -0.688878 0.230042 0.217185 0.196832 0.199556 0.190698 0.222720 0.204082 0.193533 0.199496 0.211148 0.215757 0.236609 0.217319 0.210106 0.210295 0.232764 0.225940 0.252305 0.222427 0.249521 0.216821 0.380586</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.270395 -0.303770 -0.045990 0.084755 -0.003672 0.040336 0.027977 0.039038 0.253628 -0.040383 0.265365 -0.060121 0.013340 -0.000108</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">-6.87428169e-01 -2.60006200e-01 -5.61752138e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41652211e+02 -3.20218524e+00 1.36657834e+02 -2.03874294e+00 2.08051755e+00 1.11793498e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.9979 -4.2668 -0.0011 -0.0009 -0.0005 4.7095 15.0579 33.0973 55.5949</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">14.9623 32.9587 55.2707 66.6028 87.0688 102.0730 121.4065 131.7633 151.1737 175.0972 177.8154 206.6578 226.8208 239.2914 242.1784 288.2011 294.0931 302.5603 336.5164 348.5136 411.1911 431.8775 463.4091 475.0195 518.0677 622.4816 645.8295 679.2377 714.6496 731.7406 782.1265 788.4338 799.5919 850.0056 886.7816 912.6140 929.5488 941.1806 965.1833 990.5343 998.3424 1035.9300 1049.0182 1071.6012 1081.3514 1085.7998 1104.5044 1119.0785 1140.7824 1159.4652 1180.4154 1209.0552 1224.0593 1240.9992 1261.2929 1272.6478 1289.9125 1290.6633 1328.5308 1330.2272 1353.1014 1363.5721 1372.5603 1384.8138 1390.0965 1397.1152 1406.5069 1453.7947 1455.1861 1460.1948 1464.1311 1466.0006 1471.7550 1476.0722 1477.3253 1479.8206 1480.1537 1484.7563 1486.8136 1588.9461 2957.2052 2966.4138 2972.1596 2975.4631 2978.7882 2985.4740 2996.4289 2999.2020 3012.6854 3013.2006 3021.9461 3038.9946 3049.0880 3068.5065 3071.6733 3076.9394 3077.6232 3100.4553 3107.8257 3116.7509 3125.9014 3404.8419</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.9502 3.5044 1.7992 2.4183 3.4493 2.1710 2.4459 4.1939 3.2150 1.3528 1.4919 2.8650 1.1653 1.2727 1.1150 3.0374 3.6288 3.0579 3.5918 3.2364 2.9009 3.0250 3.3910 3.1488 3.0217 1.5689 1.7768 5.8274 2.0318 1.3709 1.3576 3.3499 2.0724 2.0506 2.0055 1.5002 1.4437 1.5465 2.0278 3.4581 1.3797 1.4564 3.1839 2.2416 2.0824 1.9931 2.2935 1.7060 2.5657 1.8930 2.4060 1.4931 3.1013 1.2752 1.2404 1.2536 1.1804 1.1004 1.4177 1.3880 1.6022 1.5631 1.2357 1.3414 1.2174 1.2095 1.5287 1.0751 1.0777 1.0525 1.0810 1.0842 1.1076 1.0660 1.0441 1.0503 1.0478 1.0496 1.0819 6.5532 1.0587 1.0596 1.0362 1.0594 1.0358 1.0601 1.0978 1.0353 1.0358 1.0886 1.0998 1.1025 1.1007 1.1008 1.0992 1.0996 1.1006 1.0999 1.1010 1.0999 1.1009 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0005 0.0022 0.0032 0.0063 0.0154 0.0133 0.0212 0.0429 0.0433 0.0244 0.0278 0.0721 0.0353 0.0429 0.0385 0.1486 0.1849 0.1649 0.2397 0.2316 0.2890 0.3324 0.4290 0.4186 0.4778 0.3582 0.4366 1.5841 0.6114 0.4325 0.4893 1.2269 0.7807 0.8729 0.9292 0.7362 0.7350 0.8072 1.1130 1.9991 0.8102 0.9208 2.0643 1.5166 1.4347 1.3845 1.6485 1.2588 1.9673 1.4994 1.9752 1.2860 2.7378 1.1571 1.1626 1.1962 1.1572 1.0801 1.4743 1.4470 1.7284 1.7124 1.3715 1.5156 1.3860 1.3909 1.7817 1.3387 1.3445 1.3222 1.3654 1.3728 1.4135 1.3684 1.3426 1.3552 1.3525 1.3633 1.4091 9.7482 5.4551 5.4937 5.3932 5.5259 5.4152 5.5672 5.8075 5.4871 5.5388 5.8231 5.9177 5.9990 6.0293 6.1066 6.1105 6.1337 6.1421 6.2295 6.2652 6.2951 6.3380 7.2694</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.7568 0.6548 0.1608 0.5167 0.9641 0.5763 0.5865 1.0368 0.3221 0.6118 0.6935 0.1337 0.4687 0.5160 0.0438 1.4349 1.0707 5.0298 5.8302 12.4933 0.8417 4.1214 5.1527 12.6092 3.6799 94.5169 124.9453 73.7301 35.3736 4.4942 7.9555 28.2838 11.6784 10.9070 4.9243 6.6206 0.7300 26.5904 33.7546 5.1022 8.5974 2.0137 3.3432 30.7251 66.7351 235.0694 6.2386 11.2340 4.9329 123.3774 61.8919 4.8430 89.5628 3.9609 7.1372 8.0448 0.3689 1.2466 1.4463 7.3254 14.1356 26.5285 32.9312 53.5473 8.8590 12.1824 78.4305 7.9646 0.8189 0.5133 8.0551 9.9222 16.2535 4.3495 7.8352 22.1732 12.5453 13.7501 18.4697 103.6071 3.8108 24.7594 36.9107 56.2435 33.7955 47.5745 0.9681 9.8750 9.5005 9.3259 10.7788 5.6649 39.9713 85.2134 54.6782 50.7856 60.2306 13.1915 12.1441 25.1788 17.3414 51.7265</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">15.99491 15.99491 15.99491 12.00000 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 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">202.15689</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2517.36023 4343.12307 6035.91360</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.71692 0.41554 0.29900</array>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.332566</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-656.900636</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-656.882592</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-656.881647</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-656.947849</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">65.532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">139.334</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <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">41.816</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.556</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">206.318</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">59.570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">64.961</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">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.211</scalar>
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                        <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">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.643</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.619</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.251</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.725</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.414</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.078</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">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</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">2.657</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.380</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.351</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.073</scalar>
                        </list>
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                           <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">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.904</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.808</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.485</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.403</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.229</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.578</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.173</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.446</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.922</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.401</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.331</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.756</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.305</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.724</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.210</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.614</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.520538e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.716453</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.003981</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.158443e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.199873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.578320</scalar>
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                        <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>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.112976e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.052988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.542690</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.463592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.882970</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000100885</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7473 -0.6609 -1.4278</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3513</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3898 -1.8865 -0.9677</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.4473 6.5801 -2.1327 -3.3898 -1.8865 -0.9677</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.6501 -2.8416 0.9068 16.2870 -2.6056 -7.4100 7.1097 -3.9862 0.9280 4.2270</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3217.2050 -1751.9204 -393.3141 -22.2506 -37.7650 -44.4807 0.2046 18.3677 -2.8907 -801.0131 -571.1098 -363.8650 8.2710 2.9130 -6.1384</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-657.2142134</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.2E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.271E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3135772</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3316218</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6943185 0.2952804 0.5352172</array>
                  <array dataType="xsd:double"
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                        id="a7"
                        x3="-0.14004"
                        y3="-2.8615"
                        z3="0.096521"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.883566"
                        y3="0.640032"
                        z3="-0.236607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.488859"
                        y3="-0.453357"
                        z3="-0.26539"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.227502"
                        y3="-3.283722"
                        z3="0.674641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.216561"
                        y3="1.34499"
                        z3="0.08903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.372601"
                        y3="2.065653"
                        z3="0.097145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.448766"
                        y3="2.500729"
                        z3="-0.575208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.018818"
                        y3="1.740178"
                        z3="1.321146"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.468332"
                        y3="-1.206925"
                        z3="1.489591"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.973161"
                        y3="-1.196244"
                        z3="-1.213235"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.647429"
                        y3="-1.794079"
                        z3="0.323883"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.761833"
                        y3="1.122767"
                        z3="-0.230076"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.368722"
                        y3="0.530165"
                        z3="1.330335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.147183"
                        y3="-3.006457"
                        z3="-1.001071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.937801"
                        y3="-3.506423"
                        z3="0.514714"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.561798"
                        y3="-0.103479"
                        z3="0.230256"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.946053"
                        y3="0.472942"
                        z3="-1.331229"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.257206"
                        y3="-3.150866"
                        z3="1.772268"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.434143"
                        y3="-4.347084"
                        z3="0.455916"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.051329"
                        y3="-2.687149"
                        z3="0.241777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.409486"
                        y3="2.229182"
                        z3="-0.249641"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.731388"
                        y3="2.827631"
                        z3="-0.385014"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.348025"
                        y3="2.248744"
                        z3="1.188097"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.174788"
                        y3="3.251641"
                        z3="-0.93255"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.76997"
                        y3="2.981744"
                        z3="0.14906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.861109"
                        y3="2.142998"
                        z3="-1.437098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.793158"
                        y3="2.471592"
                        z3="1.034906"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.511267"
                        y3="0.84937"
                        z3="1.741773"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.359997"
                        y3="2.185997"
                        z3="2.083715"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.543842"
                        y3="0.328588"
                        z3="-1.574783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,14,8,7,6,5,4,9,11,2,3,1/E:(3,4)/CRV:10.3,12.1/rA:36OO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s1s3;s8;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
