<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="4.6794" y3="0.8090" z3="0.7329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.5634"
                        y3="-1.4357"
                        z3="0.0024"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5543"
                        y3="-0.0378"
                        z3="0.1988"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6145"
                        y3="0.2183"
                        z3="-0.7540"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8980"
                        y3="0.1984"
                        z3="-0.4929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9577"
                        y3="-0.0499"
                        z3="-0.0714"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0666"
                        y3="-0.0252"
                        z3="0.4699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1265"
                        y3="0.1738"
                        z3="-1.0400"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4092"
                        y3="0.2444"
                        z3="-0.2165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.4998"
                        y3="-0.0572"
                        z3="-0.3909"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.6152"
                        y3="0.0638"
                        z3="0.7115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.9333"
                        y3="0.2557"
                        z3="0.0197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.0715"
                        y3="2.1252"
                        z3="0.3684"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.8226"
                        y3="-1.7805"
                        z3="0.5649"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.8588"
                        y3="-0.7024"
                        z3="-0.1029"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5101"
                        y3="-1.0694"
                        z3="0.5686"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4669"
                        y3="0.6223"
                        z3="1.0704"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5164"
                        y3="-0.4273"
                        z3="-1.6353"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5814"
                        y3="1.2559"
                        z3="-1.1075"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9342"
                        y3="1.2236"
                        z3="-0.8812"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9942"
                        y3="-0.4766"
                        z3="-1.3520"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0596"
                        y3="0.6123"
                        z3="0.7964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9772"
                        y3="-1.0801"
                        z3="0.3031"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9622"
                        y3="0.6376"
                        z3="1.3373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.0458"
                        y3="-1.0556"
                        z3="0.8444"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0677"
                        y3="1.1924"
                        z3="-1.4387"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0151"
                        y3="-0.5154"
                        z3="-1.8864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4136"
                        y3="1.2665"
                        z3="-0.6166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.5111"
                        y3="-0.4294"
                        z3="-1.0771"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.2866"
                        y3="0.1176"
                        z3="-1.1363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.5688"
                        y3="-0.9324"
                        z3="1.1693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5501"
                        y3="0.7864"
                        z3="1.5342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.1394"
                        y3="1.2379"
                        z3="-0.3973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.2378"
                        y3="2.6968"
                        z3="1.2857"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2886"
                        y3="2.6247"
                        z3="-0.2078"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.0064"
                        y3="2.1055"
                        z3="-0.1998"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.6317"
                        y3="-1.5664"
                        z3="-0.1400"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.8203"
                        y3="-2.8534"
                        z3="0.7759"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.9878"
                        y3="-1.2456"
                        z3="1.5046"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.7945"
                        y3="-0.4998"
                        z3="-0.6125"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.7024"
                        y3="-1.6978"
                        z3="0.2978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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-16283.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=000103375.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">000103375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 13 10 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 12 31 32 15 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4302 1.4209 1.4349 1.4216 1.5295 1.5296 1.0968 1.0968 1.5304 1.0969 1.0967 1.5306 1.0969 1.0968 1.5344 1.0963 1.0963 1.5318 1.0966 1.0965 1.5364 1.0954 1.0972 1.5324 1.0976 1.0977 1.0978 1.5009 1.0973 1.0969 1.3377 1.0868 1.0935 1.0929 1.0942 1.0942 1.0935 1.0938 1.0846 1.0844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">10 10 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 1 1 1 2 2 8 9 9 9 12 12 31 11 11 15 1 1 1 34 34 35 2 2 2 37 37 38 12 12 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">13 14 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 2 8 30 8 30 30 12 31 32 31 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">113.2099 112.3787 111.3288 109.6775 109.4724 109.4578 109.6581 107.1525 111.315 109.4883 109.6425 109.4949 109.6381 107.1692 111.3269 109.4753 109.6468 109.5139 109.6244 107.1598 111.1898 109.1946 109.4299 109.9263 109.8211 107.1896 111.1996 109.6685 109.7328 109.36 109.5756 107.2174 113.0945 108.9315 108.5454 109.9711 108.7971 107.33 113.4339 109.3139 108.9432 109.1071 109.2306 106.5846 111.1553 110.6799 110.3089 107.4485 107.8965 109.2568 113.3873 109.0481 109.2599 110.2119 108.2754 106.4174 123.934 117.3192 118.7457 108.1177 111.1572 110.6285 108.1974 108.365 110.274 110.6466 108.2087 110.7998 108.5327 110.2469 108.3227 120.408 121.5875 118.0045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">13 13 13 10 10 10 14 14 14 10 10 10 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 9 9 31 31 32 32 11 11 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 10 13 13 13 10 10 10 14 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">2 8 30 34 35 36 1 8 30 37 38 39 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 1 2 30 1 2 30 1 2 30 12 31 32 12 31 32 12 31 32 15 33 15 33 15 33 40 41 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">160.059 -80.6181 40.4181 -176.9316 64.4508 -58.4168 -61.4117 177.3524 59.656 -57.4149 -176.1994 65.1826 -178.6628 -57.4594 59.8498 -57.3697 63.8338 -178.857 59.9304 -178.8662 -61.557 -178.6336 -57.4072 59.8856 59.9451 -178.8285 -61.5357 -57.3351 63.8913 -178.8159 178.5728 -59.9606 57.0806 57.3732 178.8398 -64.119 -59.9373 61.5293 178.5705 178.6506 57.5709 -59.9556 57.4468 -63.633 178.8405 -59.8555 179.0648 61.5383 178.8754 56.2737 -60.2919 57.8371 -64.7645 178.6698 -59.8612 177.5371 60.9715 -178.7938 -56.7921 59.3155 -57.5332 64.4684 -179.424 59.7206 -178.2777 -62.1701 -58.4272 63.1065 179.9154 63.594 -174.8723 -58.0634 -179.117 -57.5832 59.2256 -176.8874 -53.6889 62.2473 60.9959 -175.8056 -59.8694 -55.157 68.0415 -176.0222 117.5145 -62.8745 -5.0418 174.5692 -121.0667 58.5444 179.8118 -0.2459 0.2059 -179.8518</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 10153 NPrTT= 49848 LenC2= 8085 LenP2D= 25403.</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= 202 RedAO= T EigKep= 1.19D-03 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 218</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="117">0.00257 0.00292 0.00302 0.00331 0.00352 0.00360 0.00371 0.00375 0.00378 0.01161 0.01231 0.01302 0.01396 0.01649 0.02899 0.02913 0.03401 0.03457 0.03463 0.03464 0.03487 0.03490 0.03532 0.04094 0.04757 0.04801 0.04813 0.04814 0.04818 0.04819 0.04823 0.05345 0.05450 0.06753 0.08278 0.08327 0.08413 0.08445 0.08455 0.08471 0.08603 0.09371 0.09962 0.10137 0.10246 0.10587 0.10688 0.12182 0.12237 0.12256 0.12277 0.12296 0.12299 0.12320 0.12882 0.14614 0.15874 0.15973 0.16000 0.16002 0.16018 0.16023 0.16034 0.16133 0.18904 0.20023 0.21721 0.21843 0.21891 0.21899 0.21910 0.21948 0.21963 0.22066 0.23394 0.23937 0.25929 0.28108 0.29050 0.29256 0.29325 0.29392 0.29437 0.29470 0.30861 0.32217 0.33299 0.33792 0.33945 0.33959 0.33997 0.34008 0.34032 0.34033 0.34037 0.34041 0.34048 0.34059 0.34065 0.34083 0.34120 0.34137 0.34161 0.34212 0.34332 0.34371 0.34413 0.34464 0.34968 0.35238 0.35368 0.35485 0.36856 0.40352 0.41934 0.42416 0.59571</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.69366592D-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">0.00085246 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">2.79899 2.76183 2.71202 2.77614 2.92051 2.92043 2.09755 2.09771 2.91875 2.09880 2.09973 2.92037 2.09839 2.09788 2.91710 2.09273 2.09032 2.91987 2.09836 2.09779 2.89978 2.09593 2.09373 2.93439 2.09770 2.09452 2.12051 2.86108 2.09304 2.09994 2.56479 2.08348 2.08180 2.09718 2.10146 2.09964 2.08022 2.08621 2.07129 2.07394 1.97794 1.98461 1.97859 1.90482 1.90678 1.90727 1.90860 1.85361 1.97258 1.90502 1.90524 1.90936 1.91385 1.85401 1.97731 1.90789 1.90662 1.90682 1.90710 1.85404 1.96123 1.92058 1.91826 1.90425 1.89815 1.85836 1.97641 1.90778 1.90677 1.90751 1.90753 1.85383 1.98616 1.91971 1.91962 1.89051 1.87914 1.86429 1.96973 1.90891 1.91528 1.90632 1.90357 1.85658 1.87793 1.96357 1.87158 1.88273 1.92842 1.93906 1.96925 1.91388 1.88783 1.91748 1.90929 1.86285 2.19156 2.01725 2.07433 1.85271 1.95650 1.94813 1.90097 1.90725 1.89708 1.93556 1.84551 1.93331 1.91243 1.90972 1.92662 2.12517 2.11996 2.03806 2.77182 -1.44002 0.69707 -3.00668 1.20290 -0.93009 -1.09299 3.06764 0.94495 -1.01562 -3.08731 1.10842 -3.11975 -0.99088 1.02866 -0.98963 1.13924 -3.12441 1.03018 -3.12414 -1.10460 -3.13868 -1.00777 1.01416 1.01575 -3.13653 -1.11460 -1.00643 1.12447 -3.13678 -3.13864 -1.01291 1.02823 1.01811 -3.13935 -1.09821 -1.00869 1.11704 -3.12501 -3.13426 1.01783 -1.00388 1.01742 -1.11367 -3.13538 -1.00418 -3.13528 1.12620 -3.12965 1.02888 -1.01978 1.01853 -1.10612 3.12840 -1.00186 -3.12651 1.10801 -3.14127 -1.01541 1.01503 -1.01002 1.11583 -3.13691 1.01196 3.13781 -1.11493 -1.02560 1.04294 -3.12417 1.11516 -3.09949 -0.98340 3.12522 -1.08943 1.02666 3.09496 -1.04480 0.98046 0.96765 3.11108 -1.14685 -1.05475 1.08867 3.11393 2.12227 -1.00901 -0.01915 3.13275 -2.05865 1.09325 -3.13482 0.00660 -0.00384 3.13758</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">-0.00006 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">-0.00024 -0.00012 0.00010 -0.00015 -0.00004 -0.00004 0.00003 0.00003 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00000 -0.00004 0.00002 0.00000 0.00008 0.00000 0.00002 0.00003 -0.00003 0.00004 0.00000 0.00006 0.00007 0.00006 0.00000 0.00004 0.00000 0.00003 0.00010 -0.00004 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00002 0.00002 -0.00005 0.00002 0.00006 0.00002 -0.00004 -0.00003 -0.00004 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00004 0.00007 0.00008 -0.00004 -0.00012 -0.00003 -0.00010 -0.00001 0.00000 0.00000 0.00009 0.00002 -0.00013 0.00027 0.00003 -0.00010 -0.00005 -0.00003 0.00003 0.00004 -0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00007 0.00001 0.00004 0.00001 0.00000 0.00008 0.00007 -0.00018 0.00006 -0.00006 0.00006 0.00002 -0.00013 0.00006 0.00004 0.00000 -0.00003 0.00048 0.00043 0.00059 0.00071 0.00059 0.00082 0.00015 -0.00004 0.00008 -0.00068 -0.00070 -0.00076 0.00010 0.00011 0.00007 0.00011 0.00012 0.00008 0.00006 0.00007 0.00002 -0.00009 -0.00006 -0.00011 -0.00010 -0.00007 -0.00011 -0.00003 0.00000 -0.00005 -0.00037 -0.00035 -0.00036 -0.00038 -0.00037 -0.00037 -0.00032 -0.00030 -0.00031 0.00005 0.00002 0.00007 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00007 -0.00009 -0.00012 -0.00017 -0.00017 -0.00019 -0.00024 -0.00008 -0.00010 -0.00015 0.00054 0.00047 0.00050 0.00058 0.00051 0.00054 0.00051 0.00044 0.00047 -0.00008 -0.00014 -0.00028 0.00000 -0.00006 -0.00020 -0.00012 -0.00018 -0.00032 0.00013 0.00020 0.00016 0.00021 0.00027 0.00024 0.00013 0.00019 0.00016 0.00182 0.00172 0.00173 0.00164 0.00177 0.00168 -0.00014 -0.00016 -0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">2.79875 2.76170 2.71212 2.77599 2.92047 2.92038 2.09758 2.09775 2.91871 2.09883 2.09975 2.92033 2.09842 2.09791 2.91705 2.09275 2.09033 2.91988 2.09839 2.09782 2.89981 2.09598 2.09373 2.93435 2.09772 2.09452 2.12059 2.86108 2.09306 2.09997 2.56476 2.08352 2.08179 2.09723 2.10153 2.09971 2.08022 2.08626 2.07129 2.07397 1.97804 1.98457 1.97860 1.90482 1.90681 1.90727 1.90861 1.85355 1.97259 1.90503 1.90527 1.90935 1.91386 1.85396 1.97729 1.90792 1.90662 1.90684 1.90713 1.85399 1.96126 1.92064 1.91828 1.90421 1.89812 1.85831 1.97646 1.90779 1.90677 1.90750 1.90751 1.85378 1.98620 1.91977 1.91970 1.89047 1.87902 1.86426 1.96963 1.90890 1.91528 1.90633 1.90365 1.85660 1.87780 1.96384 1.87161 1.88264 1.92838 1.93903 1.96928 1.91392 1.88779 1.91748 1.90927 1.86282 2.19161 2.01719 2.07434 1.85275 1.95650 1.94813 1.90104 1.90732 1.89690 1.93562 1.84545 1.93337 1.91245 1.90959 1.92667 2.12521 2.11995 2.03802 2.77229 -1.43959 0.69765 -3.00597 1.20349 -0.92927 -1.09284 3.06760 0.94503 -1.01630 -3.08800 1.10766 -3.11965 -0.99077 1.02872 -0.98952 1.13936 -3.12433 1.03024 -3.12407 -1.10458 -3.13877 -1.00783 1.01406 1.01565 -3.13660 -1.11471 -1.00647 1.12447 -3.13683 -3.13901 -1.01327 1.02787 1.01773 -3.13971 -1.09858 -1.00901 1.11674 -3.12531 -3.13421 1.01785 -1.00381 1.01743 -1.11369 -3.13535 -1.00413 -3.13526 1.12627 -3.12974 1.02877 -1.01995 1.01837 -1.10631 3.12817 -1.00194 -3.12661 1.10786 -3.14073 -1.01494 1.01553 -1.00944 1.11634 -3.13637 1.01247 3.13825 -1.11446 -1.02568 1.04279 -3.12445 1.11516 -3.09955 -0.98360 3.12510 -1.08961 1.02633 3.09509 -1.04460 0.98062 0.96785 3.11135 -1.14662 -1.05462 1.08887 3.11409 2.12409 -1.00729 -0.01742 3.13439 -2.05688 1.09493 -3.13496 0.00645 -0.00389 3.13752</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">0.000065 0.000009 0.006047 0.000852</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">-7.089602e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 13 10 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 12 31 32 15 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4812 1.4615 1.4351 1.4691 1.5455 1.5454 1.11 1.1101 1.5445 1.1106 1.1111 1.5454 1.1104 1.1101 1.5437 1.1074 1.1061 1.5451 1.1104 1.1101 1.5345 1.1091 1.108 1.5528 1.1101 1.1084 1.1221 1.514 1.1076 1.1112 1.3572 1.1025 1.1016 1.1098 1.112 1.1111 1.1008 1.104 1.0961 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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|-DE/DX =    0.0|-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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">10 10 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 1 1 1 2 2 8 9 9 9 12 12 31 11 11 15 1 1 1 34 34 35 2 2 2 37 37 38 12 12 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">13 14 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 2 8 30 8 30 30 12 31 32 31 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">113.3278 113.7095 113.365 109.1383 109.2502 109.2785 109.3547 106.2043 113.0205 109.1497 109.1619 109.3981 109.6557 106.227 113.2916 109.3141 109.2415 109.2528 109.269 106.2285 112.3704 110.0412 109.9084 109.1053 108.7561 106.4759 113.2397 109.3079 109.25 109.2923 109.2934 106.2167 113.7988 109.9911 109.986 108.3184 107.6669 106.8158 112.8575 109.3724 109.7372 109.2244 109.0665 106.3741 107.5977 112.5043 107.2339 107.8727 110.4906 111.0999 112.8297 109.6572 108.1646 109.8632 109.3944 106.7337 125.5669 115.5802 118.8503 106.1525 112.099 111.6198 108.9173 109.2771 108.6947 110.8993 105.7397 110.7706 109.574 109.4188 110.387 121.7635 121.4645 116.772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">13 13 13 10 10 10 14 14 14 10 10 10 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 9 9 31 31 32 32 11 11 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">10 10 10 13 13 13 10 10 10 14 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">2 8 30 34 35 36 1 8 30 37 38 39 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 1 2 30 1 2 30 1 2 30 12 31 32 12 31 32 12 31 32 15 33 15 33 15 33 40 41 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">158.8133 -82.5068 39.939 -172.2702 68.9209 -53.2903 -62.6239 175.7629 54.1416 -58.1907 -176.8896 63.5077 -178.7485 -56.7733 58.9376 -56.7014 65.2738 -179.0153 59.0249 -178.9999 -63.289 -179.8329 -57.7411 58.1072 58.1981 -179.71 -63.8617 -57.6644 64.4274 -179.7243 -179.8311 -58.0357 58.913 58.3332 -179.8713 -62.9226 -57.7938 64.0017 -179.0496 -179.58 58.3173 -57.518 58.2939 -63.8087 -179.6441 -57.5354 -179.6381 64.5266 -179.3156 58.9506 -58.4289 58.3577 -63.3762 179.2444 -57.4022 -179.136 63.4845 -179.9814 -58.1789 58.1568 -57.87 63.9325 -179.7318 57.9808 179.7833 -63.881 -58.7627 59.7558 -179.0015 63.894 -177.5875 -56.3448 179.0619 -62.4196 58.823 177.3281 -59.8626 56.176 55.4422 178.2515 -65.7099 -60.4328 62.3765 178.4151 121.5973 -57.8121 -1.097 179.4936 -117.9521 62.6385 -179.6117 0.3783 -0.2199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.6794" y3="0.8090" z3="0.7329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.5634"
                                 y3="-1.4357"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5543"
                                 y3="-0.0378"
                                 z3="0.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6145"
                                 y3="0.2183"
                                 z3="-0.7540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8980"
                                 y3="0.1984"
                                 z3="-0.4929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9577"
                                 y3="-0.0499"
                                 z3="-0.0714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0666"
                                 y3="-0.0252"
                                 z3="0.4699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1265"
                                 y3="0.1738"
                                 z3="-1.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.4092"
                                 y3="0.2444"
                                 z3="-0.2165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4998"
                                 y3="-0.0572"
                                 z3="-0.3909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.6152"
                                 y3="0.0638"
                                 z3="0.7115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.9333"
                                 y3="0.2557"
                                 z3="0.0197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.0715"
                                 y3="2.1252"
                                 z3="0.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.8226"
                                 y3="-1.7805"
                                 z3="0.5649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.8588"
                                 y3="-0.7024"
                                 z3="-0.1029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.5101"
                                 y3="-1.0694"
                                 z3="0.5686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4669"
                                 y3="0.6223"
                                 z3="1.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5164"
                                 y3="-0.4273"
                                 z3="-1.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.5814"
                                 y3="1.2559"
                                 z3="-1.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.9342"
                                 y3="1.2236"
                                 z3="-0.8812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.9942"
                                 y3="-0.4766"
                                 z3="-1.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.0596"
                                 y3="0.6123"
                                 z3="0.7964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9772"
                                 y3="-1.0801"
                                 z3="0.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9622"
                                 y3="0.6376"
                                 z3="1.3373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.0458"
                                 y3="-1.0556"
                                 z3="0.8444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0677"
                                 y3="1.1924"
                                 z3="-1.4387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0151"
                                 y3="-0.5154"
                                 z3="-1.8864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4136"
                                 y3="1.2665"
                                 z3="-0.6166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.5111"
                                 y3="-0.4294"
                                 z3="-1.0771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.2866"
                                 y3="0.1176"
                                 z3="-1.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.5688"
                                 y3="-0.9324"
                                 z3="1.1693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5501"
                                 y3="0.7864"
                                 z3="1.5342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.1394"
                                 y3="1.2379"
                                 z3="-0.3973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.2378"
                                 y3="2.6968"
                                 z3="1.2857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2886"
                                 y3="2.6247"
                                 z3="-0.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.0064"
                                 y3="2.1055"
                                 z3="-0.1998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.6317"
                                 y3="-1.5664"
                                 z3="-0.1400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.8203"
                                 y3="-2.8534"
                                 z3="0.7759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.9878"
                                 y3="-1.2456"
                                 z3="1.5046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.7945"
                                 y3="-0.4998"
                                 z3="-0.6125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.7024"
                                 y3="-1.6978"
                                 z3="0.2978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.363422 0.000000 5.328597 5.308818 0.000000 4.368433 4.347605 1.529545 0.000000 6.718453 6.683210 1.529630 2.526109 0.000000 2.965174 2.952213 2.526519 1.530379 3.886610 0.000000 7.795228 7.773350 2.526916 3.886865 1.530558 5.053435 0.000000 2.440933 2.396199 3.889433 2.528620 5.054258 1.534380 6.377608 0.000000 9.155478 9.131167 3.887463 5.052440 2.526784 6.375350 1.531798 7.580891 0.000000 1.430205 1.434919 5.088423 3.911943 6.403716 2.562110 7.615275 1.536439 8.915809 0.000000 10.321559 10.312867 5.087818 6.401619 3.909766 7.614110 2.561572 8.916119 1.532396 10.175616 0.000000 11.647729 11.620467 6.388260 7.587443 5.061649 8.896717 3.902942 10.115792 2.535153 11.444749 1.500933 0.000000 1.420910 3.615540 6.029673 4.976032 7.282055 3.823642 8.418028 3.094281 9.683139 2.380388 10.889107 12.154499 0.000000 2.835602 1.421576 6.620867 5.732277 8.040065 4.282208 9.061345 3.696478 10.459471 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13228 0.85948 0.93832 0.88843 1.33697 0.98984 1.12806 0.46287 0.15994 0.35039 1.13232 0.85940 0.94226 0.89922 1.11422 1.04240 1.28568 0.29456 0.26453 0.42231 1.17426 0.81419 0.72505 0.60299 0.86838 0.91923 0.88659 0.04926 0.21691 0.14432 1.17426 0.81419 0.72463 0.60315 0.87226 0.91420 0.88726 0.04838 0.19930 0.14919 1.17427 0.81419 0.72523 0.60225 0.86985 0.91796 0.88568 0.05043 0.21220 0.14623 1.17424 0.81422 0.72350 0.60736 0.85343 0.93581 0.88971 0.03590 0.21121 0.12095 1.17427 0.81419 0.72540 0.60328 0.86711 0.91872 0.88753 0.04776 0.21259 0.14180 1.17425 0.81411 0.72694 0.61723 0.85920 0.92365 0.89959 0.03964 0.23325 0.17574 1.17428 0.81420 0.72684 0.59967 0.86034 0.92116 0.88768 0.03826 0.21722 0.14571 1.17452 0.81397 0.75634 0.53067 0.96910 0.71908 0.80597 0.13822 -0.01260 0.09228 1.17424 0.81419 0.72795 0.63486 0.87161 0.92857 0.89112 0.07067 0.20608 0.14705 1.17448 0.81408 0.76282 0.43330 0.88441 0.92233 0.77494 0.02675 0.08107 0.17807 1.17428 0.81435 0.74991 0.64872 0.94763 0.75886 0.96254 0.17738 0.07108 0.21819 1.17428 0.81431 0.74968 0.64730 0.76965 0.96165 0.93857 0.08706 0.20415 0.17266 1.17443 0.81425 0.75557 0.56786 0.90849 0.91820 0.80298 0.19895 0.18165 0.28519 0.51918 0.27566 0.51946 0.27828 0.51978 0.28330 0.52028 0.28803 0.51961 0.28099 0.51947 0.27600 0.51711 0.27165 0.51621 0.25299 0.51929 0.28213 0.51950 0.27516 0.51917 0.28117 0.51510 0.26517 0.51933 0.28124 0.51810 0.26674 0.52653 0.28660 0.51748 0.27790 0.51628 0.27968 0.52224 0.25404 0.51710 0.24518 0.52099 0.26756 0.51935 0.27641 0.52045 0.28876 0.51818 0.25119 0.51586 0.24619 0.51861 0.26507 0.51860 0.25602</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1329 1.7716 -0.9387</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9273</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4580 -89.9964 -97.4723</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5252 -3.1574 -1.5379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1842 1.6458 -5.8300 4.5252 -3.1574 -1.5379</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">191.6555 2.7461 2.9726 14.7665 22.1511 -26.9465 10.4947 -1.3328 7.7481 -0.8094</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11737.5649 -602.0118 -346.5809 -36.7488 143.8713 5.1785 2.6064 2.1946 16.9084 -1927.1108 -2150.5929 -156.6725 -67.1819 28.4554 -14.7387</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.790516"
                                 y3="0.825801"
                                 z3="0.763695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.588975"
                                 y3="-1.406154"
                                 z3="0.044991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.57047"
                                 y3="-0.003172"
                                 z3="0.17185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.629292"
                                 y3="0.212794"
                                 z3="-0.778098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.94001"
                                 y3="0.202991"
                                 z3="-0.513856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.992832"
                                 y3="-0.0252"
                                 z3="-0.092743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.13837"
                                 y3="-0.009361"
                                 z3="0.438548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.180238"
                                 y3="0.198527"
                                 z3="-1.053422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.507216"
                                 y3="0.186958"
                                 z3="-0.250755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.045556"
                                 z3="-0.410006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a11"
                                 x3="-5.704759"
                                 y3="-0.028003"
                                 z3="0.714085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.043523"
                                 y3="0.22736"
                                 z3="0.054734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.26297"
                                 y3="2.161795"
                                 z3="0.406094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.889058"
                                 y3="-1.808739"
                                 z3="0.59805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-8.055693"
                                 y3="-0.67068"
                                 z3="-0.050656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-1.029383"
                                 z3="0.592048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.483205"
                                 y3="0.689432"
                                 z3="1.034937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="0.530836"
                                 y3="-0.468124"
                                 z3="-1.649977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.590846"
                                 y3="1.245973"
                                 z3="-1.185121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.987317"
                                 y3="1.2277"
                                 z3="-0.939024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-2.02732"
                                 y3="-0.493946"
                                 z3="-1.373557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.10127"
                                 y3="0.64737"
                                 z3="0.780342">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.042182"
                                 y3="-1.058425"
                                 z3="0.299139">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.055147"
                                 y3="0.691997"
                                 z3="1.295386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.087479"
                                 y3="-1.031538"
                                 z3="0.868537">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.159381"
                                 y3="1.235238"
                                 z3="-1.44705">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.093389"
                                 y3="-0.477726"
                                 z3="-1.926748">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-4.561036"
                                 y3="1.210149"
                                 z3="-0.677839">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.600104"
                                 y3="-0.513389"
                                 z3="-1.104788">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.380974"
                                 y3="0.146944"
                                 z3="-1.141127">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-5.675699"
                                 y3="-1.057999"
                                 z3="1.120315">
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                           </atom>
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                                 id="a32"
                                 x3="-5.58158"
                                 y3="0.66019"
                                 z3="1.577838">
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                              </property>
                           </atom>
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                                 x3="-7.177741"
                                 y3="1.233235"
                                 z3="-0.376278">
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                           </atom>
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                                 y3="2.654548"
                                 z3="1.353233">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="4.477309"
                                 y3="2.761168"
                                 z3="-0.098977">
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                                 id="a36"
                                 x3="6.156804"
                                 y3="2.117237"
                                 z3="-0.253992">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="6.697116"
                                 y3="-1.67759"
                                 z3="-0.15318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.789046"
                                 y3="-2.87573"
                                 z3="0.849656">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="6.128981"
                                 y3="-1.221413"
                                 z3="1.501516">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.999726"
                                 y3="-0.420309"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-7.966797"
                                 y3="-1.68477"
                                 z3="0.359454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.353461 0.000000 5.456890 5.348301 0.000000 4.479809 4.356324 1.545469 0.000000 6.878954 6.747540 1.545424 2.582873 0.000000 3.047084 2.943800 2.577017 1.544537 3.961901 0.000000 7.979377 7.862428 2.581720 3.965458 1.545392 5.158659 0.000000 2.507665 2.401260 3.950922 2.565800 5.148600 1.543661 6.495691 0.000000 9.374702 9.239381 3.963926 5.163572 2.580703 6.505429 1.545127 7.729253 0.000000 1.481159 1.435142 5.155363 3.948180 6.497373 2.578617 7.736906 1.534497 9.063375 0.000000 10.530063 10.407110 5.162902 6.511896 3.966678 7.739760 2.581205 9.061929 1.552815 10.317966 0.000000 11.870352 11.746637 6.478216 7.717896 5.135148 9.041088 3.931103 10.283683 2.554958 11.607819 1.514016 0.000000 1.461495 3.648962 6.226634 5.164483 7.521046 3.965549 8.677412 3.212846 9.989392 2.458498 11.188438 12.462555 0.000000 2.859202 1.469069 6.720656 5.800475 8.159516 4.340366 9.206392 3.754222 10.620065 2.431730 11.730348 13.103150 4.024173 0.000000 12.958693 12.666401 7.518221 8.760061 6.195114 10.069324 4.985653 11.314027 3.656129 12.628073 2.554360 1.357229 13.624182 14.006145 0.000000 5.629557 5.153764 1.109974 2.178376 2.180156 2.792976 2.812549 4.233254 4.251272 5.264337 5.280216 6.663403 6.609220 6.458063 7.569758 0.000000 5.282452 5.576601 1.110061 2.179892 2.181207 2.813027 2.809607 4.245355 4.254192 5.289528 5.280368 6.649217 5.965050 6.858386 7.769878 1.775378 0.000000 5.064082 4.496811 2.179016 1.110637 2.801115 2.181420 4.246820 2.796360 5.269623 4.228955 6.683198 7.794913 5.791113 5.963339 8.736552 2.539633 3.094669 0.000000 4.648833 4.952977 2.179539 1.111128 2.818447 2.185117 4.256668 2.796326 5.290066 4.237667 6.698108 7.801181 5.019903 6.370401 8.928786 3.094118 2.528237 1.777026 0.000000 6.999985 7.152138 2.180949 2.811152 1.110421 4.257644 2.180126 5.270285 2.811895 6.682873 4.257809 5.249139 7.432935 8.580200 6.420144 3.096180 2.539410 3.118071 2.589947 0.000000 7.265843 6.827867 2.179806 2.812764 1.110148 4.245213 2.180133 5.263142 2.806100 6.664383 4.254281 5.265225 7.960430 8.263471 6.174349 2.533156 3.096049 2.573177 3.149226 1.776087 0.000000 2.695210 3.308531 2.816321 2.187308 4.266658 1.107424 5.291687 2.174471 6.704270 2.811060 7.835471 9.183146 3.525604 4.518079 10.275784 3.118889 2.597326 3.101136 2.550049 4.473203 4.794491 0.000000 3.364440 2.582955 2.820588 2.184651 4.255583 1.106148 5.287542 2.168991 6.689393 2.797652 7.826177 9.179489 4.555735 3.930747 10.111370 2.580826 3.158162 2.536075 3.101557 4.795444 4.435922 1.773354 0.000000 7.864797 8.024857 2.814110 4.254887 2.180829 5.284257 1.110406 6.681350 2.180395 7.830558 2.806555 4.202648 8.493657 9.313365 5.354828 3.142557 2.585097 4.783338 4.444443 2.533738 3.096150 5.182268 5.480808 0.000000 8.094659 7.729587 2.806821 4.251371 2.179853 5.267480 1.110102 6.670177 2.180183 7.808013 2.807328 4.230530 8.952163 9.014179 5.065401 2.580531 3.125967 4.444384 4.789013 3.095447 2.537701 5.454322 5.161237 1.775900 0.000000 2.777702 3.353636 4.250445 2.809669 5.285846 2.187163 6.690753 1.109120 7.829861 2.157466 9.210823 10.361971 2.952581 4.571582 11.461254 4.778864 4.441463 3.138769 2.581878 5.171716 5.467847 2.535047 3.091634 6.814428 7.037292 0.000000 3.437718 2.643201 4.248903 2.804993 5.272072 2.186225 6.681977 1.107953 7.811526 2.148063 9.196937 10.352797 4.137186 3.995243 11.307475 4.440526 4.788095 2.577474 3.127917 5.449555 5.150528 3.094912 2.529194 7.039524 6.806133 1.780087 0.000000 9.469808 9.544120 4.256611 5.286235 2.812656 6.694895 2.181170 7.816122 1.110054 9.202820 2.185996 2.768625 9.929332 10.951988 4.017899 4.789939 4.453477 5.448744 5.176921 2.586998 3.131721 6.843197 7.050065 2.535705 3.096419 7.758683 7.937186 0.000000 9.667906 9.303666 4.257708 5.289674 2.817535 6.688003 2.184628 7.813014 1.108371 9.190132 2.182696 2.804193 10.330518 10.705144 3.616218 4.447251 4.793126 5.160022 5.481585 3.144126 2.586858 7.057585 6.810877 3.098498 2.539789 7.961435 7.737359 1.776062 0.000000 2.106617 2.108614 6.096403 4.765984 7.348021 3.550809 8.665969 2.203087 9.928275 1.122124 11.241258 12.482174 2.543117 2.666005 13.505616 6.263419 6.278387 4.915391 4.914786 7.449871 7.439595 3.833918 3.830771 8.797830 8.783067 2.492678 2.498091 10.009425 10.002963 0.000000 10.640373 10.326716 5.298642 6.706102 4.268019 7.832277 2.828867 9.204977 2.189772 10.390774 1.107591 2.158368 11.425045 11.600861 2.680590 5.180977 5.479307 6.822283 7.063492 4.803068 4.455134 7.969010 7.761445 3.156015 2.600572 9.482032 9.301516 3.101666 2.530729 11.349714 0.000000 10.405318 10.490929 5.246721 6.657743 4.224364 7.786677 2.777689 9.160028 2.173007 10.350581 1.111239 2.155102 11.010543 11.774172 3.247221 5.424738 5.127283 7.003822 6.787926 4.424409 4.761883 7.724141 7.918994 2.542372 3.096061 9.267418 9.425077 2.536148 3.088215 11.306360 1.780551 0.000000 12.029327 12.066459 6.744270 7.883687 5.339865 9.260857 4.304010 10.431532 2.870916 11.799069 2.224700 1.102529 12.499824 13.451548 2.121726 7.096379 6.863240 7.996192 7.810592 5.220845 5.523093 9.369155 9.524436 4.481426 4.838285 10.392432 10.527462 2.634125 3.197754 12.628790 3.121806 2.587408 0.000000 2.060434 4.369762 6.762385 5.879272 8.084832 4.670689 9.118761 4.167325 10.464125 3.371250 11.572624 12.875718 1.101639 4.540588 14.061348 7.129489 6.338440 6.618689 5.732981 7.991753 8.633052 4.017967 5.205151 8.811190 9.389396 3.936653 5.150579 10.398629 10.898990 3.540266 11.811262 11.295807 12.907847 0.000000 2.141949 4.171303 5.761510 4.665046 6.920865 3.733163 8.121782 3.026630 9.347261 2.824887 10.588440 11.797178 1.109778 4.833521 12.994463 6.311649 5.494047 5.329970 4.310466 6.696909 7.384479 3.299531 4.547266 7.934962 8.517436 2.425428 3.968176 9.188712 9.702258 2.955817 10.915873 10.411872 11.758047 1.799429 0.000000 2.137811 3.868044 7.066378 5.869837 8.324078 4.685584 9.560455 3.630494 10.837311 2.697801 12.092804 13.338501 1.112043 4.026283 14.484783 7.431070 6.913009 6.346998 5.710165 8.221146 8.663233 4.435957 5.226940 9.449441 9.830139 3.344526 4.349306 10.764505 11.106536 2.295861 12.327976 11.969472 13.364375 1.805306 1.805375 0.000000 3.277614 2.134762 7.465061 6.386123 8.846842 4.986415 9.993494 4.086402 11.358834 2.707762 12.541124 13.873617 4.136476 1.111083 14.787487 7.286174 7.653197 6.459584 6.848259 9.191171 8.888539 5.234377 4.717665 10.140016 9.858985 4.761747 4.191905 11.634444 11.396847 2.457070 12.453604 12.618559 14.178658 4.731634 4.963169 3.834425 0.000000 3.834812 2.060900 7.011024 6.229897 8.430658 4.839925 9.385299 4.458546 10.798331 3.335785 11.842106 13.226333 5.084304 1.100807 14.048117 6.580439 7.217052 6.300278 6.939022 8.972699 8.468243 5.100659 4.200553 9.547099 9.066096 5.393519 4.552516 11.231734 10.832125 3.642293 11.611106 11.929967 13.657381 5.558988 5.864740 5.126695 1.807156 0.000000 2.554791 2.127725 6.937923 6.123738 8.437966 4.591330 9.406528 4.151990 10.871184 2.743014 11.919802 13.330679 3.660057 1.103976 14.279970 6.715425 6.898553 6.468275 6.631512 8.822056 8.678739 4.498322 4.263121 9.383594 9.240122 4.852597 4.639061 11.177591 11.063787 3.068465 11.811964 11.861008 13.660902 3.924088 4.598973 3.772157 1.808008 1.810315 0.000000 13.908433 13.637320 8.470227 9.652548 7.087261 11.009080 5.958015 12.206136 4.543112 13.557387 3.550205 2.147015 14.525919 14.997246 1.096078 8.575908 8.733202 9.594160 9.755065 7.214055 7.021478 11.231071 11.092738 6.322490 6.110260 12.304175 12.171575 4.730452 4.435671 14.404093 3.773538 4.167857 2.466450 14.977111 13.854747 15.370298 15.752067 15.056252 15.287926 0.000000 13.008282 12.562799 7.587398 8.876233 6.375615 10.107070 5.111453 11.392954 3.980505 12.648865 2.826209 2.145117 13.777698 13.858463 1.097483 7.477403 7.880181 8.816337 9.176504 6.776630 6.300696 10.343210 10.028739 5.536181 4.949103 11.643957 11.358317 4.588653 3.853668 13.556175 2.494169 3.559853 3.111055 14.216273 13.222416 14.639252 14.672873 13.816001 14.149557 1.868034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8290397 0.1070279 0.1044807</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= 189 189 189 189 189 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 10153 NPrTT= 49848 LenC2= 7988 LenP2D= 25088.</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= 202 RedAO= T EigKep= 1.27D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 188 188 189 189 189 MxSgAt= 41 MxSgA2= 41.</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">-660.084420673410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.212888822850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128468149440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.461813844413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248925021563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.465729669278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003915824865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470503395414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004773726136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470585345259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081949845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470597104390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011759131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470578730272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018374118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470579012744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470578997399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470579075128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470579080971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470579081341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470579081367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.470579081366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-660.470579081</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.578780888691e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.465195430300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183342291814e+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=214522836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143468 IEndB=      143468 NGot=   939524096 MDV=   729183873</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183873 LenY=   729142628</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=  20503 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">8.39152626e-01 6.96985839e-01 -3.69311815e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000984940 -0.013457004 0.025654410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022935957 0.005060972 -0.002644972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821788 0.003106109 -0.010313689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495311 -0.004077733 0.008356841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131575 -0.002728997 0.010814270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000944631 0.002119883 -0.004932500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005032333 0.003790445 -0.007594904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448960 -0.008297013 0.006366022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111825 -0.000429618 0.000945035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021582972 -0.010046109 -0.019636425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001428143 0.000636742 0.000694471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010293887 0.002868248 0.004613797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004236392 0.011927670 0.002823332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012985070 -0.008937731 0.011384196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011976802 -0.006242440 -0.003826506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838054 -0.006938069 0.003209602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528762 0.004046662 0.006609352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191576 -0.004142973 -0.007070644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959414 0.007818581 -0.003539484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495293 0.007129485 -0.003420489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676267 -0.004189812 -0.006489243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002076047 0.003243391 0.005953381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911527 -0.005480634 0.002317908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397661 0.004174015 0.006980676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381064 -0.007171316 0.003457770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144406 0.007421718 -0.003421663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001862526 -0.003358508 -0.005768854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387043 0.006970911 -0.003629075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490632 -0.003834854 -0.005528735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013870893 0.006224069 -0.007537040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377025 -0.006337853 0.002311966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003034051 0.005821865 0.006984534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000209589 0.009386104 -0.003723266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000333685 0.001298112 0.005767474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005290525 0.007395818 -0.007408892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008792287 0.003013162 -0.008196838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010821723 0.002855283 -0.005248319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262873 -0.006017406 -0.000522003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004308010 0.004724495 0.005915368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007885813 -0.001438145 -0.003461009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000936 -0.007907524 0.002754148</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025654410</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006936360</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">-660.481490549752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500871892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010322141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500767294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500932151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500934268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500935065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500935128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481500935138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-660.481500935</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.569474835204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.434573788314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.168675900227e+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=214522836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143468 IEndB=      143468 NGot=   939524096 MDV=   729183873</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183873 LenY=   729142628</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=  20503 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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.762302 -18.758301 -9.989725 -9.937734 -9.928640 -9.898626 -9.890311 -9.889045 -9.885819 -9.884189 -9.882796 -9.881018 -9.879308 -9.879014 -9.874286 -0.958564 -0.903833 -0.728607 -0.717255 -0.698396 -0.672500 -0.643826 -0.617853 -0.610115 -0.581593 -0.544983 -0.514065 -0.506772 -0.499667 -0.487228 -0.447062 -0.441428 -0.423239 -0.412581 -0.409784 -0.395463 -0.385431 -0.376349 -0.374817 -0.368495 -0.365391 -0.359843 -0.347224 -0.337691 -0.335231 -0.317268 -0.308370 -0.302698 -0.292898 -0.283596 -0.282337 -0.273474 -0.272735 -0.267403 -0.264124 -0.260566 -0.253661 -0.215551 -0.213438 -0.203377 -0.015742 0.051816 0.068751 0.089811 0.091516 0.092674 0.101607 0.106380 0.112618 0.116879 0.121718 0.127696 0.138216 0.144863 0.146058 0.150785 0.153175 0.158856 0.163046 0.169169 0.171513 0.174113 0.179645 0.181749 0.188008 0.189674 0.193243 0.195390 0.199648 0.202451 0.205406 0.213620 0.217745 0.220435 0.231985 0.237834 0.241920 0.245540 0.251156 0.256353 0.267961 0.276048 0.278345 0.284900 0.297123 0.305381 0.309875 0.312469 0.315220 0.320900 0.323744 0.331995 0.338754 0.339642 0.347812 0.359590 0.369666 0.379633 0.389258 0.395281 0.405818 0.409404 0.430567 0.435997 0.449158 0.458748 0.462467 0.477705 0.495816 0.499516 0.506534 0.518490 0.525559 0.538820 0.554477 0.558266 0.586417 0.602989 0.623143 0.700456 0.709990 0.750014 0.772321 0.835233 0.843767 0.851286 0.862961 0.875549 0.894726 0.907666 0.927691 0.957598 0.959412 0.972557 0.979551 0.986823 0.995430 1.010049 1.016284 1.033353 1.040027 1.047356 1.056084 1.064518 1.080611 1.101396 1.105736 1.125724 1.137661 1.139435 1.163691 1.169785 1.175068 1.180986 1.186673 1.197671 1.209231 1.254890 1.270235 1.297178 1.340212 1.358892 1.388590 1.462191 1.555959 1.656512 1.807127 22.420267 22.462664 22.518139 22.529503 22.557761 22.581218 22.613330 22.645130 22.670956 22.686591 22.695749 22.699744 22.702137 41.519188 41.567490</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.117400 29.117986 15.961512 15.959048 15.958553 15.957202 15.957576 15.956284 15.958318 15.957048 15.958131 15.958120 15.958362 15.957871 15.957866 2.388968 2.639509 1.342089 1.397805 1.454188 1.491499 1.514378 1.541564 1.594964 1.505146 1.516548 1.459064 1.166851 1.381669 1.246401 1.489886 1.355125 0.858848 1.236791 0.945135 0.985699 1.054209 1.138800 1.127824 1.264710 1.117492 1.156924 1.205602 1.187756 1.182408 1.234163 1.259021 1.207613 1.294311 1.249303 1.183400 1.267218 1.338376 1.144585 1.825561 1.541601 1.708956 1.161853 2.221420 2.197229 1.312634 1.719405 1.943034 0.904274 1.153990 1.228659 1.086115 1.222321 1.279736 1.105346 1.125306 1.131247 1.195130 1.311320 1.190353 1.395473 1.255336 1.300507 1.268370 1.265116 1.027666 1.177327 1.161815 1.148223 1.152489 1.270874 1.411829 1.428524 1.194911 1.111659 1.203024 1.418253 1.181310 1.402174 1.206066 1.507961 1.502912 1.320308 1.617868 1.398849 1.486915 1.681954 1.472231 1.443030 1.327274 1.341428 1.579541 1.132710 1.273182 1.395699 1.622506 1.729633 2.011043 1.546214 1.731319 1.500110 1.958803 1.603268 1.818987 1.661532 1.948814 1.831954 2.010293 1.987698 1.816178 2.117914 1.753435 1.854169 2.358371 1.732464 2.286553 2.617400 1.441590 2.437663 1.651867 1.276302 2.373330 2.230020 2.068465 2.380600 2.470590 2.454040 2.402467 2.985258 2.899317 2.503300 3.025295 2.991579 2.892291 2.850932 2.962442 3.057551 2.632755 3.048169 2.962417 2.683073 2.807619 2.968958 2.932720 3.022985 2.650612 2.634365 2.543508 2.607647 2.664085 2.601711 2.600317 2.551003 2.615866 2.751906 2.579236 2.733894 2.600249 2.594950 2.678144 2.647360 2.677919 2.775516 2.788438 2.805145 2.943768 2.835654 2.828049 2.810665 2.847691 5.226620 5.221214 57.399706 57.395441 57.401890 57.398611 57.408371 57.412685 57.411051 57.404315 57.391960 57.375977 57.388280 57.377268 57.376091 105.846219 105.846777</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.569474835204D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1593.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T22:30:10.000+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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.246582 -0.256913 -0.401175 -0.386808 -0.398283 -0.366320 -0.392633 -0.463607 -0.385365 0.012454 -0.466335 -0.052249 -0.522946 -0.519310 -0.607561 0.205152 0.202260 0.196919 0.191693 0.199405 0.204533 0.211242 0.230802 0.198579 0.205334 0.199661 0.219725 0.199436 0.215153 0.186867 0.204620 0.204035 0.223722 0.237721 0.211447 0.204239 0.190796 0.230638 0.237944 0.216325 0.225383</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="55">-9.89863 -9.89031 -9.88904 -9.88582 -9.88419 -9.88280 -9.88102 -9.87931 -9.87901 -9.87429 -0.95856 -0.90383 -0.72861 -0.71725 -0.69840 -0.67250 -0.64383 -0.61785 -0.61011 -0.58159 -0.54498 -0.51407 -0.50677 -0.49967 -0.48723 -0.44706 -0.44143 -0.42324 -0.41258 -0.40978 -0.39546 -0.38543 -0.37635 -0.37482 -0.36850 -0.36539 -0.35984 -0.34722 -0.33769 -0.33523 -0.31727 -0.30837 -0.30270 -0.29290 -0.28360 -0.28234 -0.27347 -0.27274 -0.26740 -0.26412 -0.26057 -0.25366 -0.21555 -0.21344 -0.20338</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.01574 0.05182 0.06875 0.08981 0.09152 0.09267 0.10161 0.10638 0.11262 0.11688 0.12172 0.12770 0.13822 0.14486 0.14606 0.15078 0.15318 0.15886 0.16305 0.16917 0.17151 0.17411 0.17965 0.18175 0.18801 0.18967 0.19324 0.19539 0.19965 0.20245 0.20541 0.21362 0.21774 0.22043 0.23198 0.23783 0.24192 0.24554 0.25116 0.25635 0.26796 0.27605 0.27834 0.28490 0.29712 0.30538 0.30987 0.31247 0.31522 0.32090 0.32374 0.33199 0.33875 0.33964 0.34781 0.35959 0.36967 0.37963 0.38926 0.39528 0.40582 0.40940 0.43057 0.43600 0.44916 0.45875 0.46247 0.47770 0.49582 0.49952 0.50653 0.51849 0.52556 0.53882 0.55448 0.55827 0.58642 0.60299 0.62314 0.70046 0.70999 0.75001 0.77232 0.83523 0.84377 0.85129 0.86296 0.87555 0.89473 0.90767 0.92769 0.95760 0.95941 0.97256 0.97955 0.98682 0.99543 1.01005 1.01628 1.03335 1.04003 1.04736 1.05608 1.06452 1.08061 1.10140 1.10574 1.12572 1.13766 1.13944 1.16369 1.16979 1.17507 1.18099 1.18667 1.19767 1.20923 1.25489 1.27023 1.29718 1.34021 1.35889 1.38859 1.46219 1.55596 1.65651 1.80713 22.42027 22.46266 22.51814 22.52950 22.55776 22.58122 22.61333 22.64513 22.67096 22.68659 22.69575 22.69974 22.70214 41.51919 41.56749</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.76230 -18.75830 -9.98973 -9.93773 -9.92864 -9.89863 -9.89031 -9.88904 -9.88582 -9.88419 -9.88280 -9.88102 -9.87931 -9.87901 -9.87429 -0.95856 -0.90383 -0.72861 -0.71725 -0.69840 -0.67250 -0.64383 -0.61785 -0.61011 -0.58159 -0.54498 -0.51407 -0.50677 -0.49967 -0.48723 -0.44706 -0.44143 -0.42324 -0.41258 -0.40978 -0.39546 -0.38543 -0.37635 -0.37482 -0.36850 -0.36539 -0.35984 -0.34722 -0.33769 -0.33523 -0.31727 -0.30837 -0.30270 -0.29290 -0.28360 -0.28234 -0.27347 -0.27274 -0.26740 -0.26412 -0.26057 -0.25366 -0.21555 -0.21344 -0.20338 -0.01574 0.05182 0.06875 0.08981 0.09152 0.09267 0.10161 0.10638 0.11262 0.11688 0.12172 0.12770 0.13822 0.14486 0.14606 0.15078 0.15318 0.15886 0.16305 0.16917 0.17151 0.17411 0.17965 0.18175 0.18801 0.18967 0.19324 0.19539 0.19965 0.20245 0.20541 0.21362 0.21774 0.22043 0.23198 0.23783 0.24192 0.24554 0.25116 0.25635 0.26796 0.27605 0.27834 0.28490 0.29712 0.30538 0.30987 0.31247 0.31522 0.32090 0.32374 0.33199 0.33875 0.33964 0.34781 0.35959 0.36967 0.37963 0.38926 0.39528 0.40582 0.40940 0.43057 0.43600 0.44916 0.45875 0.46247 0.47770 0.49582 0.49952 0.50653 0.51849 0.52556 0.53882 0.55448 0.55827 0.58642 0.60299 0.62314 0.70046 0.70999 0.75001 0.77232 0.83523 0.84377 0.85129 0.86296 0.87555 0.89473 0.90767 0.92769 0.95760 0.95941 0.97256 0.97955 0.98682 0.99543 1.01005 1.01628 1.03335 1.04003 1.04736 1.05608 1.06452 1.08061 1.10140 1.10574 1.12572 1.13766 1.13944 1.16369 1.16979 1.17507 1.18099 1.18667 1.19767 1.20923 1.25489 1.27023 1.29718 1.34021 1.35889 1.38859 1.46219 1.55596 1.65651 1.80713 22.42027 22.46266 22.51814 22.52950 22.55776 22.58122 22.61333 22.64513 22.67096 22.68659 22.69575 22.69974 22.70214 41.51919 41.56749</array>
                        <matrix cols="202"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="202">0.00017 0.58057 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07552 -0.09827 0.00377 0.01024 0.01040 -0.00631 -0.00500 0.03168 -0.01839 0.01867 0.02201 -0.01806 -0.00394 0.01846 -0.00220 0.01462 0.00248 -0.00052 -0.00493 -0.00166 -0.00023 0.00111 0.00109 0.00208 0.01026 0.00070 0.00867 0.00521 -0.00786 -0.00404 -0.01052 0.00712 0.00410 -0.01272 0.01081 -0.00941 -0.01360 -0.00711 0.00481 0.02356 -0.02225 -0.00245 0.00060 0.00413 -0.00075 -0.00012 -0.04599 0.03545 0.00052 0.00789 0.01206 -0.00559 -0.00215 0.01344 0.00071 -0.00628 -0.00621 0.00052 -0.01149 0.00420 -0.00044 -0.00297 -0.00319 -0.00413 0.00667 0.00183 -0.00400 -0.00119 -0.00480 0.00164 -0.00267 -0.01072 0.00377 -0.00179 0.00078 0.00119 -0.00746 0.00568 -0.00095 -0.00090 0.00178 -0.00301 0.00491 -0.00662 -0.00998 -0.00827 -0.00325 -0.00268 0.00375 0.00023 -0.00200 -0.00223 -0.00072 -0.00167 -0.00280 -0.00009 0.00607 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13241 0.85936 0.94556 0.90877 1.31637 0.98610 1.10371 0.46589 0.19603 0.36213 1.13238 0.85936 0.94499 0.90955 1.09568 1.04912 1.27368 0.31219 0.27120 0.42632 1.17431 0.81421 0.72355 0.61910 0.85803 0.91346 0.87988 0.04858 0.21021 0.14543 1.17431 0.81421 0.72312 0.61995 0.86227 0.90864 0.87985 0.04898 0.19097 0.14966 1.17431 0.81421 0.72359 0.61876 0.85980 0.91168 0.87946 0.05063 0.20342 0.14781 1.17427 0.81424 0.72267 0.61964 0.84515 0.93289 0.88449 0.03658 0.20442 0.12311 1.17431 0.81422 0.72387 0.61819 0.85838 0.91308 0.88008 0.04592 0.20164 0.14326 1.17428 0.81414 0.72627 0.62666 0.85574 0.91790 0.89484 0.03174 0.22887 0.17092 1.17432 0.81423 0.72534 0.61609 0.85157 0.91549 0.88000 0.04328 0.21576 0.14554 1.17461 0.81396 0.75783 0.55136 0.95871 0.70982 0.79026 0.12886 -0.00759 0.08484 1.17429 0.81421 0.72628 0.64914 0.86266 0.92160 0.88378 0.07455 0.20367 0.14647 1.17452 0.81412 0.76252 0.44658 0.88270 0.90741 0.76894 0.01556 0.08069 0.18166 1.17436 0.81437 0.74765 0.66280 0.92495 0.75180 0.95456 0.18324 0.07797 0.21942 1.17437 0.81431 0.74884 0.66502 0.75358 0.94656 0.92951 0.09306 0.19879 0.17801 1.17446 0.81429 0.75412 0.58464 0.90599 0.90637 0.79612 0.18678 0.18743 0.28864 0.51365 0.29003 0.51386 0.29160 0.51398 0.29665 0.51419 0.30175 0.51390 0.29506 0.51382 0.29162 0.51201 0.27991 0.51157 0.26257 0.51361 0.29604 0.51387 0.29001 0.51306 0.29014 0.51054 0.27391 0.51392 0.29238 0.51358 0.27432 0.51627 0.30986 0.51301 0.28191 0.51004 0.29194 0.51568 0.27304 0.51346 0.25069 0.51372 0.27764 0.51205 0.29010 0.51282 0.29478 0.51447 0.25636 0.51046 0.24766 0.51333 0.27372 0.51304 0.26980</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.276312 -0.274472 -0.386755 -0.371969 -0.383679 -0.357472 -0.372943 -0.441366 -0.381620 0.037334 -0.456638 -0.034703 -0.511122 -0.502065 -0.598832 0.196327 0.194542 0.189371 0.184064 0.191031 0.194559 0.208082 0.225865 0.190352 0.196119 0.196805 0.215548 0.193700 0.212100 0.173869 0.205081 0.198025 0.211278 0.235845 0.208637 0.197854 0.192400 0.229176 0.241876 0.212949 0.217160</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">8.99509285e-01 5.96979230e-01 -4.21728395e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2863 1.5174 -1.0719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9460</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.7481 -90.0486 -97.6593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1038 -3.6213 -1.7685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4039 1.1034 -6.5073 4.1038 -3.6213 -1.7685</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">208.3896 1.0154 2.1563 18.2457 15.5588 -28.7727 12.9342 -1.6554 7.5379 -0.0322</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12100.3388 -609.8837 -357.5121 -43.9190 144.0564 -26.6276 2.6702 -0.0389 19.8256 -1997.0402 -2240.3557 -159.3034 -75.9665 27.8317 -24.5911</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-660.4815009</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.16E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.832E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0176564,0.8203567,-4.8380132,3.0510865,-2.6923724,-1.3148395</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8995093 0.5969792 -0.4217284</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="4.79051598"
                        y3="0.82580147"
                        z3="0.7636947">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008432 -0.000048762 -0.000049307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003502 -0.000060036 0.000016510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005340 0.000006882 -0.000034511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005561 -0.000011269 0.000035151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005727 -0.000006760 0.000036963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017010 0.000010966 -0.000032690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006909 0.000006730 -0.000023482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032018 -0.000033081 0.000018792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002205 0.000003285 -0.000008083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000377 0.000113589 0.000045370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006154 0.000005822 0.000014213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013594 -0.000030255 0.000006219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002627 0.000006349 0.000036847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000025519 -0.000005457 0.000000565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014357 0.000035523 0.000005246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000658 -0.000005100 0.000008712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001161 0.000000401 0.000012204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001601 0.000000791 -0.000010781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000387 0.000004989 -0.000007419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001061 0.000006257 -0.000007001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000768 0.000000584 -0.000011312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009008 -0.000001211 0.000004156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002418 -0.000003789 0.000004824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001214 0.000001494 0.000011877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001244 -0.000005482 0.000007327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005258 0.000009751 -0.000009676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011544 0.000002536 -0.000005209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002268 0.000003515 0.000000690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000179 0.000000692 0.000004034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011239 -0.000006157 -0.000013988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003146 -0.000003323 -0.000002452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004081 -0.000000998 0.000005295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007345 0.000007541 -0.000005893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002412 -0.000011365 -0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003415 -0.000000250 -0.000017129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000930 -0.000004417 -0.000021512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000011579 0.000005871 -0.000008762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000010661 0.000002262 -0.000009809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008835 0.000011861 -0.000005406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001779 -0.000004015 0.000006366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002013 -0.000005962 0.000004625</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.58897484"
                        y3="-1.40615392"
                        z3="0.04499109"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.57047031"
                        y3="-0.00317209"
                        z3="0.17185007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.62929202"
                        y3="0.21279373"
                        z3="-0.77809849"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.94000988"
                        y3="0.20299101"
                        z3="-0.51385635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99283242"
                        y3="-0.02519953"
                        z3="-0.09274311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.13837025"
                        y3="-0.00936086"
                        z3="0.43854826"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.18023775"
                        y3="0.19852664"
                        z3="-1.05342194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.50721585"
                        y3="0.1869575"
                        z3="-0.25075478"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.55177694"
                        y3="-0.04555629"
                        z3="-0.41000568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.70475882"
                        y3="-0.02800318"
                        z3="0.71408536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.04352347"
                        y3="0.22735959"
                        z3="0.05473428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.26296968"
                        y3="2.16179456"
                        z3="0.40609408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.8890578"
                        y3="-1.80873878"
                        z3="0.59805038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.05569347"
                        y3="-0.67068043"
                        z3="-0.0506556"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5218033"
                        y3="-1.02938283"
                        z3="0.59204782"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.48320503"
                        y3="0.68943223"
                        z3="1.0349366"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.53083605"
                        y3="-0.46812419"
                        z3="-1.64997714"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5908465"
                        y3="1.24597337"
                        z3="-1.18512118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.98731659"
                        y3="1.22770041"
                        z3="-0.93902352"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.02732022"
                        y3="-0.49394567"
                        z3="-1.3735571"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.10127033"
                        y3="0.64737044"
                        z3="0.78034221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.04218239"
                        y3="-1.05842512"
                        z3="0.29913941"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.05514715"
                        y3="0.69199731"
                        z3="1.2953863"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.08747901"
                        y3="-1.03153817"
                        z3="0.86853691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15938106"
                        y3="1.23523751"
                        z3="-1.44704983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.09338862"
                        y3="-0.47772624"
                        z3="-1.92674807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.56103606"
                        y3="1.21014928"
                        z3="-0.67783927"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.60010421"
                        y3="-0.51338902"
                        z3="-1.10478836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.38097353"
                        y3="0.1469439"
                        z3="-1.1411272"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.67569918"
                        y3="-1.05799938"
                        z3="1.12031463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.58158048"
                        y3="0.66019041"
                        z3="1.57783817"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.17774094"
                        y3="1.23323466"
                        z3="-0.37627803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.53450434"
                        y3="2.65454771"
                        z3="1.35323279"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.47730918"
                        y3="2.76116805"
                        z3="-0.09897705"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.15680432"
                        y3="2.11723748"
                        z3="-0.2539921"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.69711623"
                        y3="-1.67758966"
                        z3="-0.1531802"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7890457"
                        y3="-2.87572953"
                        z3="0.84965595"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.12898097"
                        y3="-1.22141324"
                        z3="1.50151575"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.9997256"
                        y3="-0.42030929"
                        z3="-0.54815332"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.96679682"
                        y3="-1.68476985"
                        z3="0.35945356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H26O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.79052"
                        y3="0.8258"
                        z3="0.7637"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.58898"
                        y3="-1.40615"
                        z3="0.04499"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.57047"
                        y3="-0.00317"
                        z3="0.17185"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.62929"
                        y3="0.21279"
                        z3="-0.7781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.94001"
                        y3="0.20299"
                        z3="-0.51386"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99283"
                        y3="-0.0252"
                        z3="-0.09274"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.13837"
                        y3="-0.00936"
                        z3="0.43855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.18024"
                        y3="0.19853"
                        z3="-1.05342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.50722"
                        y3="0.18696"
                        z3="-0.25076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.55178"
                        y3="-0.04556"
                        z3="-0.41001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.70476"
                        y3="-0.0280"
                        z3="0.71409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.04352"
                        y3="0.22736"
                        z3="0.05473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.26297"
                        y3="2.1618"
                        z3="0.40609"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.88906"
                        y3="-1.80874"
                        z3="0.59805"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.05569"
                        y3="-0.67068"
                        z3="-0.05066"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5218"
                        y3="-1.02938"
                        z3="0.59205"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.48321"
                        y3="0.68943"
                        z3="1.03494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.53084"
                        y3="-0.46812"
                        z3="-1.64998"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.59085"
                        y3="1.24597"
                        z3="-1.18512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.98732"
                        y3="1.2277"
                        z3="-0.93902"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.02732"
                        y3="-0.49395"
                        z3="-1.37356"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.10127"
                        y3="0.64737"
                        z3="0.78034"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.04218"
                        y3="-1.05842"
                        z3="0.29914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.05515"
                        y3="0.6920"
                        z3="1.29539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.08748"
                        y3="-1.03154"
                        z3="0.86854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15938"
                        y3="1.23524"
                        z3="-1.44705"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.09339"
                        y3="-0.47773"
                        z3="-1.92675"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.56104"
                        y3="1.21015"
                        z3="-0.67784"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6001"
                        y3="-0.51339"
                        z3="-1.10479"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.38097"
                        y3="0.14694"
                        z3="-1.14113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.6757"
                        y3="-1.0580"
                        z3="1.12031"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.58158"
                        y3="0.66019"
                        z3="1.57784"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.17774"
                        y3="1.23324"
                        z3="-0.37628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.5345"
                        y3="2.65455"
                        z3="1.35323"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.47731"
                        y3="2.76117"
                        z3="-0.09898"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.1568"
                        y3="2.11724"
                        z3="-0.25399"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.69712"
                        y3="-1.67759"
                        z3="-0.15318"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.78905"
                        y3="-2.87573"
                        z3="0.84966"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.12898"
                        y3="-1.22141"
                        z3="1.50152"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.99973"
                        y3="-0.42031"
                        z3="-0.54815"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.9668"
                        y3="-1.68477"
                        z3="0.35945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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-5035.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=000103375-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">000103375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000127 0.000036 0.038523 0.012038</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">-2.172556e-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">948.4688974678</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="4.790516"
                                 y3="0.825801"
                                 z3="0.763695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.588975"
                                 y3="-1.406154"
                                 z3="0.044991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.57047"
                                 y3="-0.003172"
                                 z3="0.17185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.629292"
                                 y3="0.212794"
                                 z3="-0.778098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.94001"
                                 y3="0.202991"
                                 z3="-0.513856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.992832"
                                 y3="-0.0252"
                                 z3="-0.092743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.13837"
                                 y3="-0.009361"
                                 z3="0.438548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.180238"
                                 y3="0.198527"
                                 z3="-1.053422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.507216"
                                 y3="0.186958"
                                 z3="-0.250755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.551777"
                                 y3="-0.045556"
                                 z3="-0.410006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.704759"
                                 y3="-0.028003"
                                 z3="0.714085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.043523"
                                 y3="0.22736"
                                 z3="0.054734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.26297"
                                 y3="2.161795"
                                 z3="0.406094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.889058"
                                 y3="-1.808739"
                                 z3="0.59805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-8.055693"
                                 y3="-0.67068"
                                 z3="-0.050656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.521803"
                                 y3="-1.029383"
                                 z3="0.592048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.483205"
                                 y3="0.689432"
                                 z3="1.034937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.530836"
                                 y3="-0.468124"
                                 z3="-1.649977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.590846"
                                 y3="1.245973"
                                 z3="-1.185121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.987317"
                                 y3="1.2277"
                                 z3="-0.939024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.02732"
                                 y3="-0.493946"
                                 z3="-1.373557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.10127"
                                 y3="0.64737"
                                 z3="0.780342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.042182"
                                 y3="-1.058425"
                                 z3="0.299139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.055147"
                                 y3="0.691997"
                                 z3="1.295386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.087479"
                                 y3="-1.031538"
                                 z3="0.868537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.159381"
                                 y3="1.235238"
                                 z3="-1.44705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.093389"
                                 y3="-0.477726"
                                 z3="-1.926748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.561036"
                                 y3="1.210149"
                                 z3="-0.677839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.600104"
                                 y3="-0.513389"
                                 z3="-1.104788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.380974"
                                 y3="0.146944"
                                 z3="-1.141127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.675699"
                                 y3="-1.057999"
                                 z3="1.120315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.58158"
                                 y3="0.66019"
                                 z3="1.577838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.177741"
                                 y3="1.233235"
                                 z3="-0.376278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.534504"
                                 y3="2.654548"
                                 z3="1.353233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.477309"
                                 y3="2.761168"
                                 z3="-0.098977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.156804"
                                 y3="2.117237"
                                 z3="-0.253992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.697116"
                                 y3="-1.67759"
                                 z3="-0.15318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.789046"
                                 y3="-2.87573"
                                 z3="0.849656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.128981"
                                 y3="-1.221413"
                                 z3="1.501516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.999726"
                                 y3="-0.420309"
                                 z3="-0.548153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.966797"
                                 y3="-1.68477"
                                 z3="0.359454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.353461 0.000000 5.456890 5.348301 0.000000 4.479809 4.356324 1.545468 0.000000 6.878954 6.747540 1.545424 2.582873 0.000000 3.047085 2.943801 2.577016 1.544537 3.961900 0.000000 7.979377 7.862428 2.581720 3.965458 1.545391 5.158658 0.000000 2.507665 2.401261 3.950922 2.565801 5.148601 1.543662 6.495691 0.000000 9.374703 9.239381 3.963927 5.163572 2.580703 6.505429 1.545128 7.729253 0.000000 1.481159 1.435142 5.155363 3.948180 6.497373 2.578618 7.736906 1.534497 9.063376 0.000000 10.530064 10.407110 5.162902 6.511896 3.966678 7.739760 2.581205 9.061930 1.552815 10.317966 0.000000 11.870351 11.746637 6.478216 7.717896 5.135147 9.041087 3.931103 10.283683 2.554958 11.607818 1.514016 0.000000 1.461496 3.648962 6.226634 5.164483 7.521047 3.965550 8.677412 3.212846 9.989393 2.458498 11.188438 12.462554 0.000000 2.859202 1.469069 6.720656 5.800476 8.159516 4.340367 9.206392 3.754222 10.620065 2.431730 11.730349 13.103150 4.024174 0.000000 12.958692 12.666400 7.518220 8.760061 6.195114 10.069323 4.985652 11.314027 3.656128 12.628072 2.554360 1.357229 13.624181 14.006144 0.000000 5.629556 5.153764 1.109975 2.178376 2.180156 2.792975 2.812549 4.233254 4.251273 5.264337 5.280217 6.663403 6.609220 6.458062 7.569758 0.000000 5.282452 5.576601 1.110061 2.179892 2.181207 2.813027 2.809607 4.245356 4.254192 5.289528 5.280368 6.649217 5.965050 6.858386 7.769877 1.775378 0.000000 5.064082 4.496811 2.179016 1.110638 2.801115 2.181420 4.246819 2.796361 5.269623 4.228955 6.683198 7.794912 5.791113 5.963339 8.736552 2.539633 3.094669 0.000000 4.648834 4.952978 2.179539 1.111128 2.818446 2.185117 4.256667 2.796326 5.290065 4.237667 6.698107 7.801180 5.019904 6.370401 8.928785 3.094117 2.528237 1.777026 0.000000 6.999985 7.152139 2.180950 2.811152 1.110421 4.257644 2.180126 5.270285 2.811894 6.682873 4.257809 5.249138 7.432936 8.580201 6.420143 3.096181 2.539411 3.118071 2.589946 0.000000 7.265842 6.827867 2.179806 2.812764 1.110149 4.245213 2.180133 5.263142 2.806100 6.664383 4.254281 5.265225 7.960430 8.263471 6.174349 2.533156 3.096049 2.573176 3.149225 1.776087 0.000000 2.695210 3.308531 2.816321 2.187307 4.266657 1.107423 5.291687 2.174471 6.704269 2.811060 7.835471 9.183145 3.525605 4.518079 10.275783 3.118889 2.597325 3.101135 2.550049 4.473203 4.794490 0.000000 3.364440 2.582956 2.820587 2.184650 4.255583 1.106147 5.287541 2.168991 6.689393 2.797652 7.826177 9.179489 4.555736 3.930747 10.111369 2.580825 3.158161 2.536075 3.101557 4.795443 4.435921 1.773354 0.000000 7.864797 8.024857 2.814110 4.254887 2.180829 5.284256 1.110406 6.681350 2.180395 7.830558 2.806556 4.202648 8.493657 9.313365 5.354828 3.142557 2.585097 4.783338 4.444443 2.533738 3.096150 5.182268 5.480807 0.000000 8.094659 7.729587 2.806821 4.251371 2.179853 5.267479 1.110102 6.670177 2.180184 7.808013 2.807328 4.230530 8.952163 9.014179 5.065401 2.580532 3.125967 4.444384 4.789013 3.095447 2.537701 5.454322 5.161236 1.775899 0.000000 2.777703 3.353636 4.250445 2.809669 5.285847 2.187164 6.690753 1.109120 7.829861 2.157466 9.210823 10.361970 2.952581 4.571582 11.461253 4.778864 4.441463 3.138769 2.581878 5.171716 5.467847 2.535047 3.091634 6.814428 7.037292 0.000000 3.437718 2.643201 4.248903 2.804994 5.272072 2.186225 6.681977 1.107953 7.811527 2.148063 9.196937 10.352797 4.137186 3.995243 11.307475 4.440526 4.788096 2.577474 3.127918 5.449555 5.150529 3.094912 2.529194 7.039524 6.806134 1.780087 0.000000 9.469808 9.544120 4.256611 5.286234 2.812656 6.694894 2.181170 7.816122 1.110053 9.202820 2.185995 2.768624 9.929332 10.951988 4.017898 4.789939 4.453477 5.448744 5.176921 2.586997 3.131722 6.843196 7.050064 2.535705 3.096419 7.758682 7.937186 0.000000 9.667906 9.303666 4.257708 5.289674 2.817535 6.688002 2.184627 7.813014 1.108371 9.190131 2.182696 2.804193 10.330518 10.705144 3.616218 4.447251 4.793126 5.160022 5.481585 3.144125 2.586858 7.057584 6.810876 3.098497 2.539788 7.961435 7.737359 1.776062 0.000000 2.106617 2.108614 6.096403 4.765984 7.348021 3.550810 8.665969 2.203087 9.928276 1.122124 11.241259 12.482174 2.543117 2.666005 13.505616 6.263419 6.278387 4.915392 4.914787 7.449872 7.439596 3.833918 3.830772 8.797830 8.783067 2.492679 2.498091 10.009426 10.002963 0.000000 10.640373 10.326716 5.298642 6.706102 4.268019 7.832276 2.828867 9.204977 2.189772 10.390774 1.107592 2.158368 11.425045 11.600861 2.680590 5.180978 5.479306 6.822283 7.063491 4.803068 4.455134 7.969009 7.761444 3.156015 2.600572 9.482032 9.301517 3.101665 2.530729 11.349715 0.000000 10.405317 10.490929 5.246720 6.657742 4.224363 7.786676 2.777689 9.160028 2.173007 10.350581 1.111239 2.155102 11.010543 11.774172 3.247221 5.424738 5.127282 7.003821 6.787925 4.424408 4.761883 7.724141 7.918993 2.542372 3.096061 9.267417 9.425076 2.536147 3.088214 11.306360 1.780550 0.000000 12.029327 12.066460 6.744270 7.883687 5.339865 9.260856 4.304010 10.431533 2.870915 11.799069 2.224700 1.102529 12.499825 13.451548 2.121726 7.096380 6.863240 7.996192 7.810591 5.220844 5.523093 9.369154 9.524436 4.481426 4.838285 10.392432 10.527462 2.634125 3.197755 12.628790 3.121806 2.587408 0.000000 2.060434 4.369762 6.762385 5.879272 8.084832 4.670689 9.118761 4.167325 10.464125 3.371250 11.572624 12.875718 1.101639 4.540588 14.061348 7.129488 6.338439 6.618689 5.732982 7.991754 8.633052 4.017968 5.205151 8.811189 9.389396 3.936653 5.150578 10.398628 10.898989 3.540266 11.811262 11.295806 12.907847 0.000000 2.141949 4.171303 5.761510 4.665046 6.920865 3.733164 8.121781 3.026630 9.347261 2.824887 10.588440 11.797177 1.109778 4.833522 12.994462 6.311649 5.494047 5.329970 4.310466 6.696909 7.384478 3.299531 4.547266 7.934961 8.517436 2.425427 3.968175 9.188712 9.702258 2.955817 10.915873 10.411871 11.758047 1.799429 0.000000 2.137811 3.868044 7.066378 5.869836 8.324077 4.685584 9.560455 3.630493 10.837311 2.697800 12.092804 13.338500 1.112042 4.026283 14.484782 7.431069 6.913008 6.346998 5.710166 8.221147 8.663232 4.435957 5.226940 9.449440 9.830139 3.344526 4.349305 10.764504 11.106535 2.295860 12.327975 11.969471 13.364374 1.805307 1.805375 0.000000 3.277613 2.134762 7.465060 6.386123 8.846842 4.986415 9.993494 4.086402 11.358834 2.707762 12.541124 13.873616 4.136477 1.111082 14.787486 7.286174 7.653197 6.459583 6.848259 9.191172 8.888538 5.234377 4.717666 10.140016 9.858985 4.761747 4.191905 11.634444 11.396846 2.457070 12.453603 12.618558 14.178658 4.731635 4.963170 3.834425 0.000000 3.834812 2.060900 7.011024 6.229898 8.430658 4.839925 9.385299 4.458547 10.798332 3.335786 11.842106 13.226333 5.084305 1.100808 14.048117 6.580439 7.217052 6.300278 6.939023 8.972699 8.468244 5.100660 4.200554 9.547099 9.066096 5.393520 4.552517 11.231734 10.832126 3.642293 11.611106 11.929967 13.657382 5.558989 5.864740 5.126695 1.807155 0.000000 2.554790 2.127725 6.937922 6.123738 8.437966 4.591331 9.406528 4.151990 10.871184 2.743014 11.919802 13.330678 3.660057 1.103977 14.279969 6.715425 6.898553 6.468275 6.631512 8.822057 8.678738 4.498322 4.263121 9.383594 9.240122 4.852597 4.639061 11.177591 11.063787 3.068465 11.811964 11.861007 13.660903 3.924088 4.598973 3.772157 1.808008 1.810315 0.000000 13.908433 13.637320 8.470228 9.652548 7.087261 11.009080 5.958016 12.206137 4.543112 13.557388 3.550205 2.147016 14.525920 14.997247 1.096078 8.575909 8.733203 9.594160 9.755065 7.214055 7.021478 11.231071 11.092738 6.322490 6.110260 12.304175 12.171576 4.730452 4.435671 14.404094 3.773538 4.167858 2.466451 14.977111 13.854747 15.370298 15.752067 15.056253 15.287926 0.000000 13.008282 12.562799 7.587399 8.876233 6.375616 10.107070 5.111454 11.392955 3.980505 12.648865 2.826209 2.145118 13.777698 13.858464 1.097484 7.477404 7.880182 8.816338 9.176504 6.776630 6.300696 10.343210 10.028739 5.536181 4.949103 11.643957 11.358318 4.588653 3.853668 13.556176 2.494169 3.559854 3.111055 14.216273 13.222416 14.639251 14.672873 13.816002 14.149557 1.868035 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H26O2</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="-4.679523"
                                 y3="0.732482"
                                 z3="-0.791523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.459346"
                                 y3="-1.451059"
                                 z3="0.058445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.689054"
                                 y3="-0.020236"
                                 z3="-0.167475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.509847"
                                 y3="0.243207"
                                 z3="0.771517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.058767"
                                 y3="0.236551"
                                 z3="0.500569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.873319"
                                 y3="-0.045288"
                                 z3="0.105704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.256233"
                                 y3="-0.023441"
                                 z3="-0.441085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.059895"
                                 y3="0.226634"
                                 z3="1.054907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.625335"
                                 y3="0.223729"
                                 z3="0.231139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.431212"
                                 y3="-0.065495"
                                 z3="0.431345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.821971"
                                 y3="-0.039616"
                                 z3="-0.722771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.16047"
                                 y3="0.264482"
                                 z3="-0.083877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.161091"
                                 y3="2.083925"
                                 z3="-0.512838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.757785"
                                 y3="-1.895485"
                                 z3="-0.465681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.179636"
                                 y3="-0.618198"
                                 z3="0.071843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.647026"
                                 y3="-1.070025"
                                 z3="-0.525553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.594358"
                                 y3="0.618964"
                                 z3="-1.070077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.404025"
                                 y3="-0.38372"
                                 z3="1.682164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.478125"
                                 y3="1.299091"
                                 z3="1.116058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.099459"
                                 y3="1.285128"
                                 z3="0.863702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.153533"
                                 y3="-0.407175"
                                 z3="1.40005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.989063"
                                 y3="0.573162"
                                 z3="-0.80562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.915904"
                                 y3="-1.100393"
                                 z3="-0.223688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.165528"
                                 y3="0.624899"
                                 z3="-1.337984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.211925"
                                 y3="-1.069805"
                                 z3="-0.80917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.045824"
                                 y3="1.285114"
                                 z3="1.38592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.965711"
                                 y3="-0.395637"
                                 z3="1.966756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.672556"
                                 y3="1.270953"
                                 z3="0.596255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.725689"
                                 y3="-0.423699"
                                 z3="1.125149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.259947"
                                 y3="0.16419"
                                 z3="1.152181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.799613"
                                 y3="-1.092206"
                                 z3="-1.066739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.691393"
                                 y3="0.594877"
                                 z3="-1.625667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.288228"
                                 y3="1.295247"
                                 z3="0.28595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.438764"
                                 y3="2.517264"
                                 z3="-1.486862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.378663"
                                 y3="2.718135"
                                 z3="-0.0468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.052861"
                                 y3="2.072267"
                                 z3="0.151428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.564868"
                                 y3="-1.725684"
                                 z3="0.278825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.650397"
                                 y3="-2.974826"
                                 z3="-0.653484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.004446"
                                 y3="-1.364906"
                                 z3="-1.401848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.123037"
                                 y3="-0.331645"
                                 z3="0.550663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.097315"
                                 y3="-1.655582"
                                 z3="-0.276766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,11,9,7,5,3,4,6,8,10,1,2/E:(2,3)(14,15)/CRV:1.3,4.3/rA:41OOCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s9;s11;s1;s2;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8290397 0.1070279 0.1044807</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= 10153 NPrTT= 49848 LenC2= 7988 LenP2D= 25088.</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= 202 RedAO= T EigKep= 1.27D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 188 188 188 188 189 MxSgAt= 41 MxSgA2= 41.</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">-660.121355740483</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.235866092547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114510352064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.469584295846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233718203299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.476059854113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006475558267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481307186506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005247332393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481392935426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085748920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481399535413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006599987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489134972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089599559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489068743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489342795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489381088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489389291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489389877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.481489389951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-660.481489390</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.569475100637e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.434573832907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.168675935985e+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=214523180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143812 IEndB=      143812 NGot=   939524096 MDV=   729183529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183529 LenY=   729142284</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=  20503 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523480 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=214391320.</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= 20503 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.54D+02 6.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 2.59D+01 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 7.28D-02 3.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 9.33D-06 3.53D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 3.41D-10 1.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 7.76D-15 6.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 539 with 126 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 150.94 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">195.658 -7.508 137.367 5.794 1.221 119.809</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">240.423 -22.168 235.171 10.927 -0.808 199.868</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">PT1925.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T22:38:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.76230 -18.75829 -9.98973 -9.93773 -9.92864 -9.89863 -9.89031 -9.88905 -9.88582 -9.88419 -9.88280 -9.88102 -9.87931 -9.87901 -9.87429 -0.95856 -0.90383 -0.72861 -0.71726 -0.69840 -0.67250 -0.64382 -0.61785 -0.61011 -0.58159 -0.54498 -0.51407 -0.50677 -0.49967 -0.48723 -0.44706 -0.44143 -0.42324 -0.41258 -0.40978 -0.39546 -0.38543 -0.37635 -0.37482 -0.36849 -0.36539 -0.35984 -0.34722 -0.33769 -0.33523 -0.31727 -0.30837 -0.30270 -0.29290 -0.28360 -0.28234 -0.27347 -0.27273 -0.26740 -0.26412 -0.26057 -0.25366 -0.21555 -0.21343 -0.20337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.01574 0.05182 0.06875 0.08981 0.09152 0.09267 0.10161 0.10638 0.11262 0.11688 0.12172 0.12769 0.13822 0.14486 0.14606 0.15078 0.15317 0.15886 0.16304 0.16917 0.17152 0.17411 0.17964 0.18175 0.18801 0.18967 0.19324 0.19539 0.19965 0.20245 0.20541 0.21362 0.21775 0.22043 0.23198 0.23784 0.24192 0.24554 0.25115 0.25635 0.26796 0.27605 0.27834 0.28490 0.29712 0.30538 0.30988 0.31247 0.31522 0.32090 0.32374 0.33199 0.33875 0.33964 0.34781 0.35959 0.36966 0.37963 0.38926 0.39529 0.40582 0.40942 0.43056 0.43600 0.44916 0.45875 0.46247 0.47771 0.49582 0.49952 0.50654 0.51849 0.52555 0.53882 0.55448 0.55827 0.58641 0.60299 0.62314 0.70045 0.70999 0.75001 0.77233 0.83523 0.84376 0.85129 0.86296 0.87555 0.89473 0.90766 0.92769 0.95760 0.95942 0.97256 0.97955 0.98682 0.99543 1.01005 1.01628 1.03336 1.04003 1.04736 1.05608 1.06452 1.08061 1.10140 1.10574 1.12572 1.13766 1.13943 1.16369 1.16978 1.17507 1.18099 1.18667 1.19767 1.20923 1.25489 1.27023 1.29718 1.34021 1.35889 1.38859 1.46219 1.55596 1.65652 1.80713 22.42027 22.46266 22.51814 22.52951 22.55776 22.58122 22.61333 22.64513 22.67095 22.68659 22.69575 22.69975 22.70214 41.51919 41.56749</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.276302 -0.274501 -0.386734 -0.371966 -0.383670 -0.357389 -0.372928 -0.441507 -0.381602 0.037368 -0.456659 -0.034712 -0.511177 -0.502102 -0.598825 0.196316 0.194535 0.189367 0.184056 0.191024 0.194555 0.208077 0.225857 0.190346 0.196111 0.196852 0.215580 0.193695 0.212099 0.173889 0.205087 0.198029 0.211284 0.235851 0.208657 0.197874 0.192399 0.229185 0.241880 0.212947 0.217156</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.276302 -0.274501 0.004117 0.001456 0.001908 0.076545 0.013528 -0.029076 0.024193 0.211257 -0.053543 0.176571 0.131204 0.161362 -0.168721</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">-9.02880019e-01 6.14450011e-01 3.88044443e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95658041e+02 -7.50837623e+00 1.37367485e+02 5.79361814e+00 1.22107003e+00 1.19809021e+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">-12.7569 -1.0810 -0.0002 0.0004 0.0010 12.1964 17.1661 23.4376 33.7070</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">17.0239 21.3477 33.5351 42.9839 58.8753 65.4836 78.8560 87.8285 104.8403 115.2690 118.9733 138.5265 146.1362 154.0741 164.8715 192.4367 217.1931 256.3169 289.3885 302.9638 342.3178 384.8668 407.7780 456.4638 466.2810 506.8631 636.6368 656.8680 719.4942 726.8294 741.4239 770.3520 809.9310 840.9822 876.7034 917.3698 926.7834 939.7049 971.5579 986.9992 1002.5314 1003.6205 1006.4911 1014.0724 1039.3473 1045.9019 1058.0500 1074.2466 1079.5182 1086.4140 1109.1071 1113.0375 1116.8979 1129.9255 1152.2495 1170.1418 1174.8538 1204.5625 1208.2143 1240.6267 1241.8649 1268.7949 1272.7235 1278.0940 1282.2261 1290.2567 1291.5184 1294.7526 1307.1230 1325.8041 1336.4151 1339.0180 1350.0447 1352.8256 1366.9672 1424.6805 1427.7378 1435.2536 1448.8228 1452.1830 1456.8477 1459.6529 1461.4464 1464.0944 1465.7078 1473.9243 1478.5102 1480.5966 1483.4498 1488.3197 1657.1663 2841.5232 2926.5681 2944.7750 2945.8277 2949.5329 2951.6657 2952.3901 2960.0142 2967.1366 2979.4190 2982.5640 2988.6513 2993.9642 3002.5954 3002.7605 3014.6217 3026.6452 3031.1552 3044.2454 3057.0090 3063.4060 3069.4777 3088.7885 3098.5924 3117.7745 3192.0551</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.8291 2.3660 2.9327 3.3442 2.0040 2.8005 2.5536 2.6628 1.9996 2.3618 1.6470 2.0138 2.0656 2.8670 1.5594 1.6307 2.4129 2.7785 3.0915 3.4624 2.9144 2.8498 2.4930 2.9549 2.5428 4.5397 1.5400 4.3516 1.0618 1.0870 1.1913 1.4224 1.8060 1.9594 1.8780 1.8104 1.5447 1.3595 4.6076 1.4361 3.2954 1.3685 2.7491 4.0654 1.9754 2.6421 2.2690 2.3800 2.1071 3.1409 1.6410 1.3867 1.4524 1.4234 1.4835 1.9177 1.8475 1.3641 1.4702 1.3386 1.3355 1.2026 1.3093 1.0592 1.1246 1.1128 1.1872 1.1371 1.3992 1.4528 1.4121 1.1880 1.5670 1.6837 1.5181 1.1782 1.1497 1.1377 1.0726 1.0522 1.0925 1.0718 1.0664 1.0734 1.0788 1.0927 1.0584 1.0561 1.0930 1.0974 4.7525 1.0825 1.0352 1.0583 1.0405 1.0588 1.0612 1.0596 1.0596 1.0606 1.0606 1.0959 1.0959 1.0642 1.0990 1.1003 1.0997 1.0992 1.1033 1.1035 1.0916 1.1036 1.0795 1.0739 1.0971 1.1027 1.1145</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0007 0.0006 0.0019 0.0036 0.0041 0.0071 0.0094 0.0121 0.0129 0.0185 0.0137 0.0228 0.0260 0.0401 0.0250 0.0356 0.0671 0.1076 0.1525 0.1872 0.2012 0.2487 0.2442 0.3627 0.3257 0.6872 0.3678 1.1063 0.3239 0.3383 0.3858 0.4973 0.6980 0.8165 0.8505 0.8977 0.7817 0.7073 2.5625 0.8243 1.9514 0.8122 1.6408 2.4632 1.2573 1.7029 1.4966 1.6182 1.4468 2.1842 1.1893 1.0122 1.0675 1.0707 1.1605 1.5471 1.5025 1.1662 1.2645 1.2139 1.2135 1.1406 1.2495 1.0194 1.0894 1.0915 1.1668 1.1231 1.4086 1.5046 1.4859 1.2550 1.6827 1.8156 1.6714 1.4089 1.3809 1.3808 1.3265 1.3074 1.3661 1.3455 1.3419 1.3556 1.3654 1.3986 1.3631 1.3640 1.4172 1.4322 7.6896 5.1497 5.2239 5.4070 5.3200 5.4272 5.4475 5.4415 5.4701 5.5015 5.5468 5.7436 5.7672 5.6202 5.8377 5.8452 5.8884 5.9325 5.9724 6.0251 6.0107 6.1019 5.9924 6.0364 6.2064 6.3152 6.6905</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1579 0.0901 0.6330 0.8446 0.4932 1.7914 0.4355 2.9064 1.6206 0.7407 2.8366 0.3765 0.2433 0.5916 6.2736 0.9412 4.4042 4.2283 2.0595 2.4943 0.9277 2.7988 0.6552 0.7186 1.1243 4.2883 17.1695 2.7873 13.0960 0.1922 0.5576 13.9249 29.5461 6.8265 21.4580 2.0408 20.7982 70.4439 10.0120 8.7565 10.6838 18.9489 24.8659 122.1035 6.3984 11.5192 25.0949 1.3581 0.2140 6.5518 21.1730 4.5372 15.0860 21.1389 15.0130 36.2953 16.6945 15.8161 8.2532 2.8726 5.3976 0.9548 4.9058 1.4698 2.7123 1.1904 1.2744 0.6443 8.4841 22.5222 3.0637 31.0920 0.0927 0.1872 3.0626 3.4645 8.5683 7.4680 2.4781 10.2918 3.2684 0.6385 1.6499 9.0147 1.7718 4.6198 6.0992 12.8084 3.7170 28.1619 22.5619 100.7083 77.1604 13.8304 85.0180 3.7704 7.1215 7.2479 35.4295 133.1321 31.8082 2.2061 10.6945 38.5750 22.4858 59.8007 5.2144 24.1572 4.2988 129.9191 44.2568 90.8311 50.4451 7.7668 28.7325 25.2193 33.9533</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            size="3">0.08778 0.00514 0.00501</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.82904 0.10703 0.10448</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">957448.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="117">24.49 30.71 48.25 61.84 84.71 94.22 113.46 126.37 150.84 165.85 171.18 199.31 210.26 221.68 237.21 276.87 312.49 368.78 416.37 435.90 492.52 553.74 586.70 656.75 670.87 729.26 915.98 945.09 1035.19 1045.74 1066.74 1108.36 1165.31 1209.98 1261.38 1319.89 1333.43 1352.02 1397.85 1420.07 1442.42 1443.98 1448.11 1459.02 1495.39 1504.82 1522.30 1545.60 1553.18 1563.11 1595.76 1601.41 1606.96 1625.71 1657.83 1683.57 1690.35 1733.09 1738.35 1784.98 1786.76 1825.51 1831.16 1838.89 1844.84 1856.39 1858.20 1862.86 1880.66 1907.53 1922.80 1926.55 1942.41 1946.41 1966.76 2049.79 2054.19 2065.01 2084.53 2089.36 2096.08 2100.11 2102.69 2106.50 2108.82 2120.65 2127.24 2130.25 2134.35 2141.36 2384.29 4088.31 4210.67 4236.87 4238.38 4243.71 4246.78 4247.83 4258.79 4269.04 4286.71 4291.24 4300.00 4307.64 4320.06 4320.30 4337.36 4354.66 4361.15 4379.98 4398.35 4407.55 4416.29 4444.07 4458.18 4485.78 4592.65</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.364673</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.384898</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.385842</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.311812</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-660.116816</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-660.096592</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-660.095647</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-660.169677</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">241.527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">155.809</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.989</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">34.018</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">239.750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">64.503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">79.803</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">6.954</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</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">5.608</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.495</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.285</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.919</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</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">3.708</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.362</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.178</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.824</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.722</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.621</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.493</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.204</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.982</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.687</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.400</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.591</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.201</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.502</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.453</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.347</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.325</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.748</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.235</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.641</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.206208e+25</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">24.314306</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">55.985759</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.275773e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.440552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">21.737674</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.123215e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.090664</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.629442</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.606863e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.783091</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.618643</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2949 1.5618 0.9863</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9459</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.2521 -89.9629 -97.8112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0667 -3.3117 1.2882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0899 1.3792 -6.4691 -4.0667 -3.3117 1.2882</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-239.2106 2.2190 -3.4559 -28.6170 15.9400 27.0508 -24.7988 0.1286 -8.1806 0.6630</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12206.0185 -609.2753 -353.7864 16.0288 164.6327 -6.8196 5.9598 14.6385 -12.3853 -1994.3056 -2253.7996 -161.4530 61.4568 34.1186 5.4747</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="142">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="60">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-660.4814894</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.308E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.646E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3646729</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3848979</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8995041 0.5969799 -0.4216954</array>
                  <array dataType="xsd:double"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3">
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         </module>
      </module>
   </module>
</module>
