<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.41125"
                        y3="-1.21914"
                        z3="-0.53255"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.01831"
                        y3="0.55317"
                        z3="1.1633"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.14238"
                        y3="0.92874"
                        z3="-0.10204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.61683"
                        y3="0.30428"
                        z3="-1.05973"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.51722"
                        y3="1.42586"
                        z3="2.36404"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.57374"
                        y3="-2.87031"
                        z3="0.22868"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.5643"
                        y3="-1.53431"
                        z3="-1.32561"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.93382"
                        y3="-0.89541"
                        z3="0.78854"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61174"
                        y3="-0.77705"
                        z3="0.78971"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.67484"
                        y3="0.40537"
                        z3="1.16234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26321"
                        y3="-1.0055"
                        z3="-0.5887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.17031"
                        y3="-0.11548"
                        z3="-1.10729"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63334"
                        y3="1.25428"
                        z3="0.04985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89206"
                        y3="0.17452"
                        z3="2.06986"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.59024"
                        y3="-0.6033"
                        z3="-1.32332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.46024"
                        y3="0.40525"
                        z3="-2.33728"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.78455"
                        y3="2.43788"
                        z3="-0.3506"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06631"
                        y3="1.56091"
                        z3="0.43745"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5164"
                        y3="-1.89045"
                        z3="-0.49524"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2357"
                        y3="-1.77531"
                        z3="1.4006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.04435"
                        y3="-1.43019"
                        z3="1.58694"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.00998"
                        y3="1.21052"
                        z3="1.56084"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.55442"
                        y3="-1.41462"
                        z3="-1.35475"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6351"
                        y3="-0.49825"
                        z3="1.60155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.60533"
                        y3="-0.21098"
                        z3="3.06652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.20709"
                        y3="0.16168"
                        z3="-1.80938"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.07356"
                        y3="-0.86211"
                        z3="-0.37192"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.60634"
                        y3="-1.50533"
                        z3="-1.94906"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.90862"
                        y3="1.34225"
                        z3="-2.68935"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.49153"
                        y3="-0.3197"
                        z3="-3.15868"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.39597"
                        y3="0.61365"
                        z3="-2.12345"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.12497"
                        y3="2.87722"
                        z3="-1.29546"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.79699"
                        y3="3.22126"
                        z3="0.41691"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.27294"
                        y3="2.14104"
                        z3="-0.48937"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.59646"
                        y3="2.08889"
                        z3="-0.3628"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.62467"
                        y3="0.64337"
                        z3="0.6664"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.10339"
                        y3="2.18534"
                        z3="1.34083"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.71094"
                        y3="1.90038"
                        z3="1.51986"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.42342"
                        y3="-2.06078"
                        z3="-1.31594"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.54537"
                        y3="-0.68103"
                        z3="-1.86512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C12H21NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</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/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/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-32293.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=000228108.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="41">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 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 12 9 13 10 12 11 13 14 38 19 19 39 40 9 10 20 11 21 14 22 19 23 15 16 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4415 1.4576 1.4403 1.4524 1.4461 1.4497 1.4361 1.4608 1.4294 0.9876 1.2196 1.3836 1.0076 1.0097 1.5501 1.543 1.1135 1.5416 1.1177 1.5357 1.1176 1.537 1.121 1.5169 1.5127 1.5105 1.5158 1.1064 1.1064 1.0963 1.0981 1.0979 1.0968 1.096 1.1054 1.0962 1.0968 1.1071 1.0955 1.0982 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 9 10 11 14 19 19 39 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 14 4 4 4 9 9 19 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 10 10 24 12 12 12 26 26 27 12 12 12 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">12 13 12 13 38 39 40 40 9 10 20 10 20 20 8 11 21 11 21 21 8 14 22 14 22 22 9 19 23 19 23 23 3 15 16 15 16 16 4 17 18 17 18 18 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 7 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">111.3335 111.5006 110.5987 110.2895 109.2987 120.3625 121.5998 117.5584 110.3691 104.6122 103.6792 114.4742 109.2828 113.7531 110.6211 104.4484 104.2071 114.1647 109.9885 112.8045 104.3926 108.3502 104.0849 113.3953 114.0798 111.6589 105.1985 110.1385 105.332 112.0555 113.4478 110.3017 105.1851 107.4655 109.6833 110.3916 107.8683 115.7419 105.2831 110.092 107.5734 107.5689 109.6616 116.1351 109.6746 109.0092 103.4718 111.9367 112.2894 110.0883 111.4345 111.3729 111.0455 107.5143 108.1996 107.08 111.2963 111.6102 111.0734 108.2303 107.136 107.288 111.5951 111.5785 111.0922 108.2634 107.2208 106.8617 111.6033 111.4042 110.9215 107.9926 108.079 106.6331 121.8303 122.4801 115.6463</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">12 12 12 8 8 8 13 13 13 9 9 9 12 12 12 10 10 10 13 13 13 11 11 11 38 38 38 39 39 40 40 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 2 2 2 8 8 8 21 21 21 3 3 3 8 8 8 22 22 22 4 4 9 9 23 23 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">8 8 8 12 12 12 9 9 9 13 13 13 10 10 10 12 12 12 11 11 11 13 13 13 14 14 14 19 19 19 19 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 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">9 10 20 3 15 16 8 11 21 4 17 18 8 14 22 1 15 16 9 19 23 2 17 18 10 24 25 6 11 6 11 2 11 21 2 11 21 2 11 21 3 14 22 3 14 22 3 14 22 4 19 23 4 19 23 4 19 23 5 24 25 5 24 25 5 24 25 6 7 6 7 6 7 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">112.5653 -11.0411 -130.5043 -0.6235 117.0147 -116.393 112.2276 -11.045 -129.6068 0.5864 -115.0811 117.4852 -19.7427 101.3898 -139.6549 13.2516 -102.3859 130.2645 -17.8323 103.1034 -137.9669 11.2642 128.6554 -104.2038 -53.1364 69.7385 -173.1266 2.9065 -179.4301 174.769 -7.5676 -118.3056 -0.8522 127.1176 -0.6167 116.8368 -115.1934 128.2944 -114.2521 13.7177 18.3158 -99.405 131.2626 -102.6069 139.6722 10.3398 130.7573 13.0364 -116.296 17.3081 -102.362 131.9211 -103.6375 136.6925 10.9756 129.8443 10.1742 -115.5427 64.534 -56.5916 178.9875 179.9282 58.8026 -65.6183 -49.5198 -170.6454 64.9337 -157.3562 24.9971 -40.6217 141.7316 86.7982 -90.8485 176.7282 -63.2174 56.026 -69.0722 50.9822 170.2256 53.7917 173.8461 -66.9106 170.0201 -68.9445 50.7381 55.9651 177.0004 -63.3169 -68.2201 52.8153 172.4979 169.7525 -68.9828 50.1523 55.5339 176.7987 -64.0662 -67.7282 53.5365 172.6716 -179.7358 -58.9343 59.6858 -65.7337 55.0678 173.6878 56.431 177.2325 -64.1475</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">237</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12246 NPrTT= 61887 LenC2= 11268 LenP2D= 36683.</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= 232 RedAO= T EigKep= 2.31D-03 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 27 out of a maximum of 237</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="114">0.00137 0.00261 0.00295 0.00439 0.00534 0.00569 0.00594 0.00632 0.00833 0.01103 0.01336 0.01753 0.01880 0.02281 0.03740 0.03856 0.04174 0.04251 0.04425 0.04813 0.04944 0.05107 0.05214 0.05295 0.05571 0.05720 0.05775 0.05803 0.05830 0.05840 0.05862 0.05886 0.05953 0.06001 0.06647 0.07263 0.07734 0.08171 0.08680 0.09189 0.09245 0.09533 0.10552 0.11605 0.13349 0.13597 0.14428 0.14603 0.15020 0.15307 0.15749 0.15912 0.15943 0.15978 0.15995 0.16001 0.16014 0.16021 0.16046 0.16079 0.16125 0.16203 0.16273 0.16666 0.17868 0.18637 0.19573 0.20905 0.21808 0.22838 0.24301 0.24801 0.25816 0.26158 0.27432 0.28722 0.29385 0.30923 0.31168 0.31255 0.31483 0.31619 0.31828 0.31950 0.32263 0.32947 0.32964 0.33146 0.33448 0.33717 0.33769 0.33839 0.33920 0.33941 0.34069 0.34073 0.34113 0.34148 0.34239 0.34300 0.34767 0.34999 0.35353 0.37141 0.37788 0.38537 0.39746 0.41375 0.42172 0.45988 0.46333 0.48659 0.50035 0.90447</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.78225780D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00171773 0.00000241 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000337 0.00000254 0.00000254</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="227">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 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="227">2.78335 2.81525 2.78583 2.79071 2.80676 2.81332 2.79969 2.84176 2.76112 1.87897 2.39860 2.59496 1.92579 1.93078 2.90143 2.92914 2.09321 2.94526 2.09959 2.90774 2.08568 2.90312 2.08879 2.89700 2.89255 2.87862 2.90645 2.10177 2.08640 2.08571 2.08376 2.08565 2.08601 2.08647 2.08007 2.08444 2.08510 2.08124 2.08572 2.08556 2.08547 1.92752 1.85811 1.91998 1.88224 1.85760 2.09143 2.07028 2.12146 1.97178 1.83755 1.85594 1.99858 1.84972 1.94713 1.95098 1.80658 1.92140 1.98324 1.87513 1.92666 1.83993 1.89288 1.84887 1.97406 1.96975 1.93008 1.84383 1.96529 1.88258 1.95253 1.91171 1.90568 1.84517 1.87924 1.93104 1.92363 1.88771 1.99168 1.81956 1.89463 1.94027 1.89295 1.91088 1.99666 1.92842 1.94278 1.84829 1.91172 1.93193 1.89991 1.92256 1.92391 1.91927 1.90407 1.89807 1.89549 1.91749 1.92135 1.90539 1.89928 1.90564 1.91460 1.92162 1.92318 1.91445 1.89863 1.89976 1.90590 1.92039 1.94130 1.91830 1.89019 1.89674 1.89604 2.17921 2.10058 2.00335 1.91767 -0.27550 -2.34368 0.13170 2.18776 -1.90808 2.72835 0.58716 -1.47223 -0.60788 -2.62299 1.44930 -0.23983 1.87921 -2.33169 0.07583 -1.95026 2.14466 -0.02342 2.11263 -2.06665 0.37909 2.39538 -1.69819 -0.81336 1.31480 -2.90619 -0.02119 3.10981 3.11420 -0.03798 -1.18536 0.85158 2.98810 0.91825 2.95519 -1.19147 3.07228 -1.17396 0.96256 0.30974 -1.75566 2.31983 -1.86671 2.35108 0.14339 2.31568 0.25028 -1.95741 -0.34026 -2.48446 1.68319 -2.45990 1.67908 -0.43645 1.71548 -0.42873 -2.54426 0.93233 -1.21401 2.97411 2.96669 0.82035 -1.27472 -1.08790 3.04895 0.95388 -2.95644 0.19522 -0.88286 2.26880 1.23615 -1.89537 -3.10860 -1.00650 1.08287 -1.10397 0.99814 3.08751 1.02387 3.12598 -1.06783 3.10770 -1.08416 1.01845 1.09436 -3.09750 -0.99489 -1.05312 1.03820 3.14081 3.08472 -1.10419 0.99454 1.11783 -3.07108 -0.97235 -1.02050 1.07378 -3.11068 -3.09201 -0.99744 1.10308 -1.09098 1.00359 3.10411 1.03758 3.13214 -1.05053</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="227">2.78358 2.81534 2.78621 2.79048 2.80689 2.81300 2.80008 2.84198 2.76125 1.87894 2.39865 2.59488 1.92576 1.93079 2.90114 2.92898 2.09324 2.94507 2.09960 2.90770 2.08566 2.90298 2.08883 2.89703 2.89255 2.87878 2.90626 2.10175 2.08638 2.08572 2.08372 2.08560 2.08601 2.08643 2.08006 2.08438 2.08513 2.08123 2.08572 2.08552 2.08545 1.92746 1.85800 1.91994 1.88225 1.85782 2.09151 2.07014 2.12151 1.97175 1.83739 1.85588 1.99895 1.84957 1.94713 1.95116 1.80638 1.92116 1.98324 1.87527 1.92676 1.83985 1.89299 1.84867 1.97410 1.97002 1.92993 1.84369 1.96507 1.88271 1.95279 1.91155 1.90580 1.84517 1.87940 1.93085 1.92386 1.88758 1.99161 1.81963 1.89435 1.94073 1.89316 1.91039 1.99669 1.92827 1.94286 1.84820 1.91183 1.93207 1.89982 1.92235 1.92411 1.91930 1.90405 1.89808 1.89549 1.91768 1.92155 1.90506 1.89924 1.90553 1.91470 1.92188 1.92302 1.91439 1.89858 1.89981 1.90586 1.92000 1.94135 1.91869 1.89020 1.89664 1.89607 2.17919 2.10045 2.00350 1.91762 -0.27589 -2.34396 0.13133 2.18774 -1.90820 2.72947 0.58830 -1.47099 -0.60788 -2.62314 1.44900 -0.24111 1.87800 -2.33313 0.07684 -1.94954 2.14539 -0.02156 2.11458 -2.06459 0.37793 2.39403 -1.69969 -0.81395 1.31428 -2.90682 -0.02108 3.10969 3.11405 -0.03837 -1.18579 0.85103 2.98778 0.91787 2.95469 -1.19174 3.07203 -1.17434 0.96242 0.31072 -1.75479 2.32066 -1.86582 2.35186 0.14412 2.31650 0.25099 -1.95675 -0.34204 -2.48603 1.68141 -2.46177 1.67742 -0.43833 1.71335 -0.43065 -2.54639 0.93179 -1.21462 2.97345 2.96614 0.81973 -1.27539 -1.08818 3.04859 0.95348 -2.95717 0.19471 -0.88374 2.26814 1.23532 -1.89598 -3.10833 -1.00625 1.08326 -1.10348 0.99859 3.08810 1.02432 3.12639 -1.06729 3.10560 -1.08607 1.01657 1.09243 -3.09924 -0.99659 -1.05520 1.03632 3.13896 3.08672 -1.10218 0.99636 1.11978 -3.06912 -0.97058 -1.01810 1.07619 -3.10845 -3.08776 -0.99340 1.10745 -1.08666 1.00769 3.10854 1.04181 3.13617 -1.04616</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">0.000069 0.000017 0.006696 0.001718</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">-5.329274e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 12 9 13 10 12 11 13 14 38 19 19 39 40 9 10 20 11 21 14 22 19 23 15 16 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4729 1.4898 1.4742 1.4768 1.4853 1.4887 1.4815 1.5038 1.4611 0.9943 1.2693 1.3732 1.0191 1.0217 1.5354 1.55 1.1077 1.5586 1.1111 1.5387 1.1037 1.5363 1.1053 1.533 1.5307 1.5233 1.538 1.1122 1.1041 1.1037 1.1027 1.1037 1.1039 1.1041 1.1007 1.103 1.1034 1.1013 1.1037 1.1036 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 9 10 11 14 19 19 39 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 14 4 4 4 9 9 19 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 10 10 24 12 12 12 26 26 27 12 12 12 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">12 13 12 13 38 39 40 40 9 10 20 10 20 20 8 11 21 11 21 21 8 14 22 14 22 22 9 19 23 19 23 23 3 15 16 15 16 16 4 17 18 17 18 18 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 7 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.4385 106.4616 110.0065 107.8446 106.4326 119.83 118.6186 121.5505 112.9745 105.2836 106.3378 114.5103 105.981 111.5626 111.7827 103.5096 110.0883 113.6313 107.4369 110.3894 105.4204 108.4541 105.9324 113.1054 112.8584 110.5854 105.6436 112.603 107.8639 111.872 109.533 109.1875 105.7204 107.6723 110.6402 110.2158 108.1578 114.1147 104.2531 108.5545 111.1692 108.4578 109.4851 114.4002 110.4906 111.3132 105.8993 109.5336 110.6912 108.8568 110.1544 110.232 109.9663 109.0952 108.7514 108.6038 109.8639 110.0854 109.1709 108.821 109.1854 109.6984 110.1004 110.1899 109.69 108.7835 108.8484 109.1999 110.0305 111.2284 109.9105 108.2998 108.6754 108.6352 124.8593 120.3542 114.7837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">12 12 12 8 8 8 13 13 13 9 9 9 12 12 12 10 10 10 13 13 13 11 11 11 38 38 38 39 39 40 40 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 2 2 2 8 8 8 21 21 21 3 3 3 8 8 8 22 22 22 4 4 9 9 23 23 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">8 8 8 12 12 12 9 9 9 13 13 13 10 10 10 12 12 12 11 11 11 13 13 13 14 14 14 19 19 19 19 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 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">9 10 20 3 15 16 8 11 21 4 17 18 8 14 22 1 15 16 9 19 23 2 17 18 10 24 25 6 11 6 11 2 11 21 2 11 21 2 11 21 3 14 22 3 14 22 3 14 22 4 19 23 4 19 23 4 19 23 5 24 25 5 24 25 5 24 25 6 7 6 7 6 7 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">109.8747 -15.785 -134.2829 7.5456 125.3494 -109.3248 156.3232 33.6418 -84.3528 -34.8291 -150.2864 83.0387 -13.7415 107.6707 -133.596 4.3447 -111.7415 122.88 -1.3421 121.0446 -118.4103 21.7202 137.2453 -97.2994 -46.6018 75.3324 -166.5122 -1.2143 178.1791 178.4306 -2.176 -67.9164 48.7919 171.2057 52.6116 169.3199 -68.2663 176.0287 -67.2629 55.1509 17.7469 -100.5919 132.9166 -106.9544 134.7068 8.2154 132.6789 14.3401 -112.1513 -19.4954 -142.3491 96.4398 -140.9418 96.2044 -25.0067 98.2895 -24.5642 -145.7753 53.4188 -69.5575 170.4038 169.9788 47.0025 -73.0362 -62.3319 174.6918 54.6531 -169.3918 11.1851 -50.5844 129.9924 70.8263 -108.5968 -178.1099 -57.6681 62.0441 -63.2528 57.189 176.9012 58.6636 179.1054 -61.1824 178.0579 -62.1179 58.3528 62.7021 -177.4737 -57.003 -60.3395 59.4847 179.9554 176.7415 -63.2652 56.9831 64.0467 -175.9601 -55.7117 -58.4703 61.5229 -178.2287 -177.1589 -57.149 63.2017 -62.5084 57.5016 177.8523 59.4487 179.4586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.411252"
                                 y3="-1.219141"
                                 z3="-0.532545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.018307"
                                 y3="0.553166"
                                 z3="1.163301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.142378"
                                 y3="0.928736"
                                 z3="-0.102037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.616829"
                                 y3="0.304282"
                                 z3="-1.059733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.517223"
                                 y3="1.425856"
                                 z3="2.364042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.57374"
                                 y3="-2.870306"
                                 z3="0.228677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.564301"
                                 y3="-1.534305"
                                 z3="-1.325611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.933823"
                                 y3="-0.895413"
                                 z3="0.788542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.611741"
                                 y3="-0.777045"
                                 z3="0.789708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.674838"
                                 y3="0.405367"
                                 z3="1.162337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.263207"
                                 y3="-1.005498"
                                 z3="-0.588703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.170308"
                                 y3="-0.115477"
                                 z3="-1.107287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.633337"
                                 y3="1.254276"
                                 z3="0.049854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.892058"
                                 y3="0.174522"
                                 z3="2.069858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.590243"
                                 y3="-0.6033"
                                 z3="-1.323317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.460237"
                                 y3="0.405248"
                                 z3="-2.337281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.784548"
                                 y3="2.437877"
                                 z3="-0.350599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.066307"
                                 y3="1.560906"
                                 z3="0.437454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.516399"
                                 y3="-1.890447"
                                 z3="-0.495238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.235697"
                                 y3="-1.775312"
                                 z3="1.400595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.044355"
                                 y3="-1.430188"
                                 z3="1.586936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.009983"
                                 y3="1.210517"
                                 z3="1.560842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.554421"
                                 y3="-1.414616"
                                 z3="-1.354751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.635097"
                                 y3="-0.49825"
                                 z3="1.601552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.60533"
                                 y3="-0.210978"
                                 z3="3.066517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.207094"
                                 y3="0.16168"
                                 z3="-1.809383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.073561"
                                 y3="-0.86211"
                                 z3="-0.371922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.60634"
                                 y3="-1.505328"
                                 z3="-1.949056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.908617"
                                 y3="1.342249"
                                 z3="-2.689348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.49153"
                                 y3="-0.319698"
                                 z3="-3.158675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.39597"
                                 y3="0.613645"
                                 z3="-2.123452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.12497"
                                 y3="2.877219"
                                 z3="-1.295459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.796991"
                                 y3="3.22126"
                                 z3="0.416912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.272937"
                                 y3="2.141036"
                                 z3="-0.489365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.596458"
                                 y3="2.08889"
                                 z3="-0.362796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.624671"
                                 y3="0.643365"
                                 z3="0.666401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.10339"
                                 y3="2.185342"
                                 z3="1.340826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.710941"
                                 y3="1.900383"
                                 z3="1.519855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.423415"
                                 y3="-2.060781"
                                 z3="-1.315935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.54537"
                                 y3="-0.68103"
                                 z3="-1.865115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.452495 0.000000 2.309385 3.425210 0.000000 3.430455 2.315611 3.929219 0.000000 4.452116 4.772253 2.866858 6.272053 0.000000 4.380179 3.874668 6.064970 3.557202 7.753491 0.000000 5.048209 4.127263 6.334816 2.691420 8.516107 2.276383 0.000000 1.441530 2.459601 2.362468 3.370640 3.813718 4.064068 5.011082 0.000000 2.456889 1.440253 3.360070 2.366411 4.937575 2.923344 3.710206 1.550090 0.000000 2.362441 2.697198 1.446081 3.972768 2.424845 5.445381 6.115619 1.543002 2.601037 0.000000 2.683566 2.357738 3.946659 1.436120 6.122311 2.421387 2.473399 2.595354 1.541628 3.699836 0.000000 1.457590 3.971136 1.449720 3.810625 4.029890 5.646227 5.911555 2.394027 3.431626 2.380748 3.584702 0.000000 3.965665 1.452440 3.792766 1.460803 5.649175 4.234207 3.660152 3.428868 2.391089 3.591975 2.377253 4.205106 0.000000 3.302663 4.031894 2.418261 5.490104 1.429410 6.521953 7.492254 2.573172 3.849788 1.535744 5.072142 3.270974 5.072030 0.000000 2.398454 5.362781 2.436180 5.292143 4.209444 6.748532 7.214865 3.406148 4.706563 3.296159 4.925180 1.516857 5.711565 3.550508 0.000000 2.428603 4.291752 2.394926 3.333265 5.232138 5.795374 5.480084 3.426310 3.933061 3.506192 3.530563 1.512693 3.998683 4.639636 2.565583 0.000000 4.269476 2.428718 3.302451 2.397455 5.186395 5.631481 4.945291 3.919345 3.415536 3.531098 3.484629 3.977860 1.510535 4.949628 5.416063 3.621815 0.000000 5.358927 2.395140 5.274570 2.433446 6.860965 4.463390 3.596766 4.707208 3.408077 4.933476 3.300090 5.711271 1.515803 6.331581 7.217601 5.433627 2.568371 0.000000 3.984782 3.311537 5.459542 2.438179 7.455062 1.219617 1.383638 3.813426 2.553130 5.058140 1.536997 5.048796 3.311526 6.332079 6.295517 4.947421 4.664184 3.617202 0.000000 2.019202 3.249408 3.223639 4.302886 4.047353 4.133305 5.525420 1.113534 2.186949 2.237180 3.285490 3.149289 4.385688 2.644484 3.786449 4.333241 4.989893 5.528583 4.205433 0.000000 3.250653 2.028260 4.309573 3.215738 5.437727 2.501565 3.852778 2.199228 1.117731 3.308105 2.227479 4.395607 3.148947 4.278277 5.534692 5.004127 4.333990 3.788963 2.591177 2.313541 0.000000 3.232108 2.168896 2.031474 3.819531 2.641544 5.592035 6.065454 2.244368 2.678626 1.117634 3.833883 3.197425 3.045019 2.207847 4.273880 4.005814 2.894885 4.242748 5.126286 2.998633 3.345790 0.000000 2.139650 3.229232 3.785937 2.042145 6.202902 2.950242 3.012400 2.660479 2.237965 3.823306 1.120975 3.028721 3.203117 5.111900 4.223442 2.887233 3.987854 4.286642 2.194205 3.305534 2.982248 4.223667 0.000000 3.165366 4.790794 2.677072 5.942156 2.073034 6.786832 7.840474 2.848790 4.332719 2.202737 5.389610 3.103213 5.765025 1.106363 2.927099 4.589197 5.653760 7.106621 6.646476 2.725508 4.771372 3.132533 5.208792 0.000000 3.923705 4.163759 3.398971 5.926049 2.001061 6.476737 7.688064 2.907156 3.981688 2.207170 5.381215 4.197500 5.404954 1.106414 4.516039 5.558058 5.494032 6.497616 6.460559 2.664269 4.122600 2.613970 5.566002 1.813579 0.000000 3.369527 6.024527 2.786836 5.873703 4.414922 7.702359 7.969001 4.310564 5.554966 3.911882 5.725081 2.172154 6.225846 4.096095 1.096339 2.807708 5.676761 7.740056 7.151473 4.783837 6.453429 4.762352 5.036211 3.520961 5.145767 0.000000 2.690940 5.503366 2.647534 5.849281 3.609681 6.969948 7.726468 3.347498 4.827906 3.116780 5.343093 2.172693 6.101284 2.903936 1.098058 3.506892 5.872954 7.583127 6.670851 3.468318 5.509347 4.173352 4.763343 2.054080 3.795068 1.769822 0.000000 2.628083 5.942350 3.388116 5.598846 5.215611 6.693211 7.197751 3.874117 5.081676 4.130644 5.080638 2.168513 6.250222 4.414042 1.097936 2.899444 6.114232 7.721492 6.304747 4.112542 5.842760 5.141621 4.203969 3.690779 5.275731 1.777450 1.766176 0.000000 3.385246 4.902289 2.630554 4.020173 5.303900 6.808231 6.331443 4.248891 4.790349 3.970879 4.470469 2.167110 4.478438 4.998078 2.911884 1.096798 3.731392 5.880014 5.902983 5.186486 5.890081 4.346149 3.930396 4.977951 6.002325 2.729666 3.862207 3.396909 0.000000 2.777049 5.073524 3.365297 3.802210 6.136024 5.874196 5.513331 4.027779 4.496959 4.385255 3.829315 2.170401 4.747299 5.435374 2.802421 1.095999 4.546432 6.102679 5.062079 4.792829 5.494063 4.984705 2.939201 5.223650 6.324981 3.070277 3.837589 2.709487 1.776597 0.000000 2.630758 3.578629 2.689859 2.297512 5.526256 5.146805 4.575367 3.323590 3.381716 3.532038 2.780278 2.170826 3.041670 4.899707 3.510634 1.105358 2.804363 4.409411 4.171744 4.339489 4.474234 3.782498 2.368119 5.060031 5.700619 3.850659 4.332480 3.850576 1.771780 1.772870 0.000000 4.877973 3.384982 3.987030 2.630113 6.086736 6.120128 5.041110 4.776446 4.238510 4.470989 3.948937 4.455389 2.168467 5.896308 5.860719 3.725497 1.096207 2.916240 5.030613 5.872606 5.183479 3.936290 4.329999 6.514960 6.517586 6.005762 6.469948 6.482222 3.674467 4.531879 2.850017 0.000000 5.049254 2.779353 3.763624 3.370664 5.062335 6.348184 5.771463 4.481163 4.019918 3.820321 4.369680 4.718248 2.168694 5.062008 6.074823 4.539888 1.096776 2.811937 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7.984048 6.508976 6.460202 4.893845 3.884264 3.834522 4.332454 1.774707 0.000000 5.956678 2.653881 5.583815 3.392777 6.742129 5.203555 4.599793 5.108342 3.909959 5.102120 4.158223 6.252913 2.166691 6.365554 7.725212 6.125675 2.881271 1.098807 4.508630 5.875205 4.168003 4.233028 5.169437 7.257882 6.427273 8.213538 7.983050 8.334557 6.486395 6.901741 5.168846 3.367913 2.691880 3.840722 1.776161 1.761896 0.000000 4.385470 4.930305 2.456628 6.130819 0.987600 7.995238 8.533634 4.007952 5.136858 2.551197 6.134518 3.652276 5.580293 1.987880 3.790333 4.709416 4.898665 6.871530 7.563779 4.433034 5.806035 2.787969 6.119305 2.401222 2.841194 3.788546 3.367741 4.862422 4.612730 5.634109 5.091013 5.680338 4.825210 3.989330 7.548377 7.491307 6.822636 0.000000 5.946881 4.957226 7.315764 3.679142 9.420860 2.542136 1.007645 5.872555 4.539886 7.029396 3.410191 6.877858 4.543074 8.365185 8.145122 6.460790 5.866102 4.246496 2.083091 6.283835 4.499150 6.964126 3.922773 8.711650 8.487103 8.925722 8.632877 8.073806 7.318573 6.435343 5.570557 5.938350 6.637294 6.355644 4.337292 3.446745 5.179807 9.481575 0.000000 5.160757 4.132867 6.168490 2.310574 8.497350 3.181346 1.009704 5.210665 3.957712 6.131582 2.634915 5.793369 3.326918 7.593185 7.156575 5.143835 4.432096 3.249246 2.097149 5.892446 4.328160 6.005528 3.121601 7.975606 7.897661 7.798331 7.765985 7.199546 5.875287 5.212890 4.156571 4.340965 5.290473 4.943300 3.151512 2.858126 4.323135 8.412833 1.725188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6037880 0.2713363 0.2523009</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.73960 -14.01781 -10.01468 -10.01342 -10.00598 -9.96851 -9.96714 -9.96657 -9.95864 -9.94442 -9.89089 -9.89081 -9.88574 -9.88434 -1.02379 -1.01441 -0.97612 -0.93889 -0.92838 -0.92035 -0.82980 -0.76549 -0.74090 -0.67540 -0.66849 -0.64720 -0.63852 -0.63537 -0.58565 -0.56742 -0.54860 -0.53777 -0.52309 -0.50276 -0.48237 -0.46715 -0.45561 -0.45068 -0.44600 -0.42261 -0.42103 -0.41300 -0.40251 -0.39662 -0.39027 -0.37948 -0.37062 -0.36521 -0.35933 -0.35405 -0.35206 -0.35026 -0.34843 -0.34089 -0.33654 -0.32831 -0.32030 -0.30947 -0.30435 -0.29511 -0.29078 -0.27024 -0.25232 -0.24382 -0.23551 -0.23213 -0.21215 -0.21043 -0.19738</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.02449 0.02917 0.03766 0.04784 0.06487 0.06939 0.07795 0.08345 0.08984 0.09989 0.10243 0.10650 0.11209 0.11598 0.11755 0.12307 0.12599 0.13321 0.13435 0.14164 0.15289 0.15641 0.16413 0.16843 0.17385 0.17654 0.18092 0.18504 0.19306 0.19477 0.20107 0.20368 0.20918 0.21221 0.21974 0.22323 0.23372 0.23913 0.24877 0.25016 0.25759 0.27170 0.27701 0.28618 0.29960 0.30099 0.30669 0.31880 0.33190 0.33594 0.34250 0.34533 0.35748 0.36436 0.36800 0.37299 0.38097 0.38792 0.39061 0.40170 0.40934 0.40975 0.41630 0.42792 0.43403 0.44519 0.45021 0.46450 0.47278 0.47392 0.48439 0.50090 0.52492 0.54635 0.55143 0.56637 0.60969 0.62376 0.63304 0.65004 0.67511 0.68841 0.70203 0.72320 0.76160 0.77808 0.78267 0.79874 0.81545 0.82550 0.83004 0.85575 0.88084 0.89048 0.90154 0.91016 0.92480 0.94285 0.95146 0.96052 0.96475 0.97577 0.98805 0.99554 1.00369 1.02218 1.03355 1.05742 1.07094 1.07941 1.08724 1.09290 1.10784 1.11313 1.12401 1.13405 1.14802 1.15008 1.15778 1.17814 1.19159 1.20221 1.22016 1.23971 1.25745 1.27841 1.29252 1.34704 1.36243 1.37341 1.42785 1.43707 1.49874 1.65808 1.69509 1.72905 1.83275 1.85545 1.91368 22.38255 22.43353 22.46691 22.49517 22.55362 22.60440 22.62301 22.62919 22.64716 22.65911 22.66447 22.67258 31.45305 41.49847 41.53025 41.55293 41.57402 41.58018 41.59823</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-18.78493 -18.78057 -18.77603 -18.77560 -18.75281 -18.73960 -14.01781 -10.01468 -10.01342 -10.00598 -9.96851 -9.96714 -9.96657 -9.95864 -9.94442 -9.89089 -9.89081 -9.88574 -9.88434 -1.02379 -1.01441 -0.97612 -0.93889 -0.92838 -0.92035 -0.82980 -0.76549 -0.74090 -0.67540 -0.66849 -0.64720 -0.63852 -0.63537 -0.58565 -0.56742 -0.54860 -0.53777 -0.52309 -0.50276 -0.48237 -0.46715 -0.45561 -0.45068 -0.44600 -0.42261 -0.42103 -0.41300 -0.40251 -0.39662 -0.39027 -0.37948 -0.37062 -0.36521 -0.35933 -0.35405 -0.35206 -0.35026 -0.34843 -0.34089 -0.33654 -0.32831 -0.32030 -0.30947 -0.30435 -0.29511 -0.29078 -0.27024 -0.25232 -0.24382 -0.23551 -0.23213 -0.21215 -0.21043 -0.19738 -0.02449 0.02917 0.03766 0.04784 0.06487 0.06939 0.07795 0.08345 0.08984 0.09989 0.10243 0.10650 0.11209 0.11598 0.11755 0.12307 0.12599 0.13321 0.13435 0.14164 0.15289 0.15641 0.16413 0.16843 0.17385 0.17654 0.18092 0.18504 0.19306 0.19477 0.20107 0.20368 0.20918 0.21221 0.21974 0.22323 0.23372 0.23913 0.24877 0.25016 0.25759 0.27170 0.27701 0.28618 0.29960 0.30099 0.30669 0.31880 0.33190 0.33594 0.34250 0.34533 0.35748 0.36436 0.36800 0.37299 0.38097 0.38792 0.39061 0.40170 0.40934 0.40975 0.41630 0.42792 0.43403 0.44519 0.45021 0.46450 0.47278 0.47392 0.48439 0.50090 0.52492 0.54635 0.55143 0.56637 0.60969 0.62376 0.63304 0.65004 0.67511 0.68841 0.70203 0.72320 0.76160 0.77808 0.78267 0.79874 0.81545 0.82550 0.83004 0.85575 0.88084 0.89048 0.90154 0.91016 0.92480 0.94285 0.95146 0.96052 0.96475 0.97577 0.98805 0.99554 1.00369 1.02218 1.03355 1.05742 1.07094 1.07941 1.08724 1.09290 1.10784 1.11313 1.12401 1.13405 1.14802 1.15008 1.15778 1.17814 1.19159 1.20221 1.22016 1.23971 1.25745 1.27841 1.29252 1.34704 1.36243 1.37341 1.42785 1.43707 1.49874 1.65808 1.69509 1.72905 1.83275 1.85545 1.91368 22.38255 22.43353 22.46691 22.49517 22.55362 22.60440 22.62301 22.62919 22.64716 22.65911 22.66447 22.67258 31.45305 41.49847 41.53025 41.55293 41.57402 41.58018 41.59823</array>
                     <matrix cols="232"
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                            size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13232 0.85936 0.93861 0.92020 1.24598 1.15551 1.04158 0.39684 0.35298 0.24666 1.13231 0.85937 0.93816 0.92100 1.28718 1.01841 1.14007 0.42240 0.21811 0.34937 1.13232 0.85939 0.93701 0.92187 1.31638 1.14636 0.97999 0.46630 0.35855 0.17751 1.13231 0.85939 0.93681 0.92062 1.33653 0.97110 1.13607 0.47513 0.17307 0.35844 1.13230 0.85953 0.94465 0.89022 1.28703 1.04436 1.12798 0.48809 0.28612 0.36210 1.13243 0.85926 0.97070 0.83177 1.27231 1.06792 1.07445 0.43425 0.25465 0.32361 1.15911 0.83129 0.82669 0.72204 0.99982 1.05830 1.09292 0.23765 0.30807 0.38724 1.17442 0.81392 0.74481 0.57765 0.89219 0.93062 0.74349 0.05296 0.18204 0.03555 1.17442 0.81392 0.74636 0.57222 0.90128 0.75103 0.91343 0.06596 0.02377 0.17798 1.17443 0.81392 0.74969 0.56010 0.89976 0.89870 0.76546 0.08536 0.18882 0.01701 1.17438 0.81389 0.74703 0.59222 0.92199 0.75045 0.90999 0.13553 0.01731 0.15391 1.17464 0.81382 0.78039 0.36426 0.89483 0.70689 0.83926 0.03429 0.03924 -0.03732 1.17465 0.81380 0.78049 0.37058 0.91713 0.83508 0.68581 0.03695 -0.03745 0.03805 1.17438 0.81414 0.74457 0.61195 0.87909 0.77450 0.94933 0.13875 0.06670 0.20315 1.17420 0.81422 0.72875 0.68245 0.87297 0.92963 0.93549 0.13095 0.21240 0.22412 1.17417 0.81421 0.72495 0.70928 0.93501 0.92503 0.88834 0.21530 0.20955 0.15980 1.17416 0.81421 0.72478 0.70785 0.92881 0.89256 0.92797 0.20202 0.16600 0.21212 1.17419 0.81423 0.72828 0.68261 0.87202 0.93666 0.93118 0.13080 0.22769 0.21668 1.17452 0.81398 0.79486 0.21474 0.86740 0.84686 0.78405 0.12702 0.10898 0.09449 0.51396 0.24214 0.50788 0.21525 0.50260 0.18711 0.49814 0.18910 0.51795 0.28963 0.51347 0.26512 0.51120 0.26814 0.51364 0.26030 0.50939 0.25704 0.50996 0.26477 0.51116 0.26832 0.50570 0.20199 0.51030 0.26779 0.51048 0.26718 0.50408 0.20098 0.51171 0.27364 0.51112 0.24588 0.50905 0.25656 0.48533 0.16479 0.49448 0.17402 0.49057 0.16716</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2088 1.6361 -3.3509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9200</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3763 -123.9365 -116.7302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8206 -1.0868 -3.1053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6380 -8.9222 -1.7159 -9.8206 -1.0868 -3.1053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.3581 61.3791 -15.3677 5.1567 -4.3250 -62.9645 -35.5609 -19.1293 -7.2144 -30.8846</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3433.1802 -1477.2947 -1239.1388 -169.1139 -175.0225 -289.9634 -91.4041 -258.5649 -167.9155 -875.0206 -882.9582 -433.8400 -42.5636 -46.8449 -123.6301</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.485988"
                                 y3="-0.839237"
                                 z3="-0.865596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.602714"
                                 y3="1.209231"
                                 z3="0.039671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.723433"
                                 y3="0.775704"
                                 z3="0.358461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.301206"
                                 y3="0.181154"
                                 z3="-1.222863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.783892"
                                 y3="0.015748"
                                 z3="2.850414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.772132"
                                 y3="-2.930235"
                                 z3="0.674821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.656056"
                                 y3="-1.97605"
                                 z3="-0.33984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.862979"
                                 y3="-0.760506"
                                 z3="0.466712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.570882"
                                 y3="-0.212985"
                                 z3="0.426379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.845499"
                                 y3="0.072796"
                                 z3="1.328607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.47259"
                                 y3="-0.901193"
                                 z3="-0.642463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.564295"
                                 y3="0.180305"
                                 z3="-0.996731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.946749"
                                 y3="1.461313"
                                 z3="-0.517917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.727565"
                                 y3="-0.79249"
                                 z3="2.245593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.847727"
                                 y3="-0.550039"
                                 z3="-1.408525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.14117"
                                 y3="1.292377"
                                 z3="-1.959648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.840387"
                                 y3="2.570418"
                                 z3="-1.556676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.969346"
                                 y3="1.73233"
                                 z3="0.598491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.318048"
                                 y3="-2.031454"
                                 z3="-0.035987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.781444"
                                 y3="-1.802119"
                                 z3="0.834604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.005358"
                                 y3="-0.342461"
                                 z3="1.44073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.341117"
                                 y3="0.864237"
                                 z3="1.909432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.839906"
                                 y3="-1.313717"
                                 z3="-1.449498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.150608"
                                 y3="-1.640104"
                                 z3="1.662847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.137247"
                                 y3="-1.196937"
                                 z3="3.086383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.684645"
                                 y3="0.165449"
                                 z3="-1.484799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.10136"
                                 y3="-1.323924"
                                 z3="-0.665111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.706419"
                                 y3="-1.036575"
                                 z3="-2.389043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.934278"
                                 y3="2.05776"
                                 z3="-2.020449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.969818"
                                 y3="0.87612"
                                 z3="-2.967829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.215828"
                                 y3="1.759006"
                                 z3="-1.588715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.821134"
                                 y3="2.73971"
                                 z3="-2.032243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.510274"
                                 y3="3.508847"
                                 z3="-1.079347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.113437"
                                 y3="2.283557"
                                 z3="-2.332698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.975322"
                                 y3="1.867605"
                                 z3="0.165023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.010572"
                                 y3="0.893776"
                                 z3="1.314817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.693962"
                                 y3="2.650308"
                                 z3="1.145648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.17934"
                                 y3="0.556977"
                                 z3="2.116014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.283531"
                                 y3="-2.703774"
                                 z3="-0.000384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.998346"
                                 y3="-1.194326"
                                 z3="-0.901684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.062418 0.000000 2.374368 3.369395 0.000000 3.938487 2.352831 5.301045 0.000000 4.451976 5.344809 2.812817 7.324436 0.000000 4.166593 4.348118 5.834739 3.682644 6.654429 0.000000 5.292389 4.428650 6.982668 2.696085 8.336534 2.342899 0.000000 1.472883 2.492084 2.415150 3.708565 3.849200 3.419772 4.748657 0.000000 2.508408 1.474195 3.440150 2.422678 4.989221 2.981304 3.635077 1.535371 0.000000 2.403244 2.991084 1.485271 4.870001 2.465059 4.746882 6.103163 1.550033 2.595108 0.000000 2.967627 2.382410 4.628223 1.481534 6.377427 2.437617 2.452431 2.589391 1.558567 3.980388 0.000000 1.489768 3.487515 1.488747 4.870753 4.039186 5.592329 6.616202 2.433365 3.465437 2.436272 4.194232 0.000000 4.146939 1.476781 4.800906 1.503794 6.802614 4.553989 3.843034 3.714909 2.363891 4.440583 2.412835 4.713784 0.000000 3.350104 4.468079 2.453674 6.186010 1.461124 5.223462 6.988268 2.577231 3.811184 1.538708 5.098430 3.389048 5.879271 0.000000 2.440536 4.999872 2.478683 6.195037 4.296831 6.448913 7.712480 3.531222 4.796310 3.448004 5.386644 1.533028 6.197957 3.829637 0.000000 2.483947 3.396040 2.445324 4.638143 5.240708 6.331257 6.849395 3.425686 3.913371 3.519577 4.427865 1.530669 4.337996 4.730178 2.571102 0.000000 4.813327 2.435773 5.264713 2.456087 7.588234 5.936448 5.044572 4.743136 3.645748 5.305538 3.608758 5.042559 1.523301 6.828806 6.489517 4.201020 0.000000 5.348505 2.487340 5.777584 2.483926 7.322843 4.814422 3.886401 4.573654 3.092975 5.144886 3.273482 5.964452 1.538025 6.445344 7.463899 5.731929 2.573263 0.000000 4.071894 3.667443 5.783793 2.510896 7.053794 1.269282 1.373194 3.462217 2.563826 4.860567 1.536263 5.445382 3.545356 5.674403 6.488084 5.884977 4.870101 3.872057 0.000000 2.077066 3.408231 3.262393 4.203484 4.047571 2.796234 4.593580 1.107678 2.126213 2.211687 2.841490 3.234556 4.463445 2.607226 4.000178 4.385499 5.631278 5.159118 3.227595 0.000000 3.431142 2.129046 4.040481 3.008010 5.005241 2.805554 3.586815 2.148059 1.111054 2.883123 2.206849 4.353955 2.824202 3.845133 5.631498 4.912831 4.262227 2.978485 2.599336 2.385509 0.000000 3.259386 2.719100 2.079458 4.852257 2.751823 5.061087 6.172373 2.224826 2.648697 1.103693 4.188778 3.226408 4.130204 2.186318 4.392278 3.974062 5.004691 4.588272 5.055608 2.928813 2.679878 0.000000 2.444556 2.939244 4.509078 2.102714 6.452614 2.827526 3.098504 2.622541 2.191552 4.105081 1.105338 3.745088 3.129495 5.162579 4.749608 3.992342 4.012350 4.243487 2.167502 2.843314 3.053544 4.558811 0.000000 3.131353 4.984057 2.778494 6.431686 2.133825 5.184014 7.103118 2.727211 4.173130 2.179232 5.218659 3.275822 6.352761 1.112208 3.332799 4.768740 7.280375 7.068238 5.739807 2.514990 4.359503 3.099481 5.071235 0.000000 4.021222 4.751787 3.417087 6.337871 2.058573 4.909501 6.775572 2.945659 3.921447 2.187947 5.198335 4.330240 6.061047 1.104075 4.852671 5.626645 7.181402 6.391205 5.504113 2.697213 3.648872 2.503492 5.426905 1.802707 0.000000 3.409430 5.600862 2.759777 6.990778 4.430332 7.479117 8.687015 4.389866 5.605032 3.998073 6.305458 2.175848 6.825651 4.320143 1.103709 2.822182 6.954501 8.085715 7.480852 4.948326 6.418164 4.815422 5.719252 3.939666 5.407498 0.000000 2.667450 5.389054 2.711977 6.600697 3.775503 6.234866 7.791571 3.476432 4.924976 3.318832 5.590004 2.176062 6.660243 3.262197 1.102676 3.516135 7.159969 7.805912 6.488852 3.674188 5.610384 4.362942 5.003147 2.534421 4.236458 1.797315 0.000000 2.700027 5.432395 3.435025 6.239743 5.344652 6.556503 7.699862 4.039394 5.186541 4.302865 5.467267 2.173425 6.457466 4.743162 1.103676 2.838732 6.668605 7.820360 6.543765 4.419665 6.111448 5.261618 4.650658 4.134125 5.698097 1.794281 1.791784 0.000000 3.438579 4.180241 2.710597 5.618549 5.349483 7.368506 7.907501 4.291722 4.840393 4.042487 5.484044 2.170190 5.141768 5.134761 2.830098 1.103870 4.824452 6.466647 6.945984 5.261625 5.767284 4.405295 5.092869 5.223760 6.108031 2.632783 3.825547 3.210447 0.000000 2.756071 3.971642 3.412071 4.665783 6.154922 6.462153 6.833129 3.962286 4.377438 4.372659 4.518445 2.173198 4.656610 5.526139 2.826994 1.104111 4.402234 6.151998 5.952771 4.800385 5.456373 4.917630 3.872372 5.400816 6.401491 3.174069 3.832255 2.647485 1.795547 0.000000 2.710490 2.502197 2.651650 3.872079 5.416619 6.003373 6.264630 3.270661 3.337916 3.427909 3.898672 2.158959 3.352182 4.847411 3.505859 1.100723 3.162257 4.722315 5.409883 4.329293 4.304343 3.612941 3.699602 5.086254 5.607419 3.818758 4.322476 3.828686 1.796864 1.802761 0.000000 5.720248 3.399498 6.349410 2.733428 8.653709 6.369998 5.079342 5.662948 4.452736 6.339181 4.123861 6.051916 2.166109 7.846297 7.462250 5.169575 1.103036 2.820912 5.196359 6.467271 4.985816 6.031462 4.549190 8.276362 8.141441 7.953819 8.142672 7.549608 5.795685 5.225085 4.177986 0.000000 5.284800 2.713688 5.240385 3.423406 7.461431 6.678881 5.935936 5.123476 4.123311 5.372700 4.431787 5.261951 2.167512 6.893186 6.729865 4.361274 1.103389 2.846057 5.695264 6.092745 4.630151 4.904813 4.882984 7.466937 7.266506 7.051221 7.417392 7.042020 4.769211 4.754856 3.279181 1.793861 0.000000 4.319866 2.653894 4.923163 2.657560 7.482743 6.054971 5.346086 4.583583 3.760265 5.200762 3.623329 4.442318 2.159612 6.721318 5.787616 3.422583 1.101342 3.512850 5.034411 5.505917 4.598523 5.102448 3.714195 7.038578 7.214376 6.230816 6.556590 5.852987 4.066016 3.448295 2.500828 1.792924 1.797137 0.000000 6.181834 3.438554 6.789918 2.751910 8.417012 5.304075 3.889794 5.514267 3.998421 6.201389 3.818630 6.852973 2.178666 7.505569 8.337934 6.500507 2.831278 1.103713 4.241418 6.045001 3.915674 5.684561 4.749560 8.082473 7.435675 8.978545 8.723977 8.600387 7.249484 6.792827 5.480459 2.630721 3.212256 3.821257 0.000000 5.289290 2.742862 5.814411 2.729625 7.020950 4.070183 3.374972 4.296549 2.822468 4.925001 3.068916 6.077124 2.193795 6.052773 7.519140 6.117308 3.525044 1.103629 3.295638 4.677376 2.359030 4.392225 4.150453 6.670968 5.831772 8.220990 7.708300 7.909666 6.915209 6.568536 5.200152 3.827032 3.849872 4.339929 1.789165 0.000000 5.804655 2.770056 5.786361 3.443955 7.197898 5.675730 4.953331 4.974579 3.636380 5.223385 4.159597 6.191928 2.177036 6.515804 7.717494 5.904689 2.835054 1.103586 4.843188 5.656793 3.448931 4.478312 5.087810 7.268709 6.473664 8.218128 8.077733 8.188530 6.484780 6.466784 4.853619 3.181691 2.662482 3.838158 1.793358 1.792838 0.000000 4.253652 5.254014 2.292705 7.299782 0.994310 7.046822 8.593071 3.931184 5.100227 2.510229 6.455987 3.526957 6.729367 1.986329 3.709154 4.615839 7.333465 7.401894 7.317590 4.330478 5.305289 2.862270 6.434687 2.467957 2.861463 3.657113 3.358351 4.801937 4.573057 5.552414 4.894107 8.424903 7.162092 7.126401 8.486614 7.242250 7.250236 0.000000 6.124740 5.372302 7.831544 3.707678 8.978094 2.610424 1.019087 5.520963 4.491093 6.858613 3.400434 7.496889 4.803784 7.606109 8.528704 7.815671 6.017316 4.665271 2.077596 5.211925 4.289409 6.929269 3.986320 7.691824 7.281832 9.532267 8.523629 8.504384 8.879732 7.792672 7.258247 5.991541 6.888524 6.353160 4.584741 4.036402 5.701431 9.312992 0.000000 5.495936 4.265391 7.116973 2.208028 8.723861 3.233385 1.021726 5.068845 3.804510 6.382032 2.555889 6.705737 3.377684 7.436714 7.888780 6.707954 4.388519 3.445967 2.067273 5.121572 3.894940 6.375730 3.207819 7.608093 7.317800 8.808141 8.104197 7.848600 7.738798 6.646404 6.031733 4.259182 5.323712 4.739849 3.242502 3.201367 4.546889 8.890901 1.781040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5289173 0.2526399 0.2220723</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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12246 NPrTT= 61887 LenC2= 11114 LenP2D= 35647.</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= 232 RedAO= T EigKep= 2.34D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40.</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">-974.309984682082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.332252723798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022268041716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.625664308368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293411584570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.451302181298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174362127069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.720612278049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269310096751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.743184322183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022572044134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.743895235778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000710913595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.743974022955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078787177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744062712796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088689841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744061940540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000772256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063372878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001432338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063524823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063576897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063581887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063582018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063582014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.744063582031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-974.744063582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.713524169078e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.715494176663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.052829354323e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   402653184 MDV=    37200393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200393 LenY=    37146128</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=  27028 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">-4.75561477e-01 6.43675761e-01 -1.31833129e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004564007 -0.016634845 -0.014031987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004797772 0.012801408 0.016605820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004903971 0.024353443 -0.009184042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207151 0.013576081 -0.022859575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011414045 0.021577004 0.008183996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218502 -0.054528417 0.042090985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004972769 0.007965795 -0.001998393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001410804 -0.011896243 0.009425928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200580 -0.015025271 0.015301138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863484 -0.003023329 0.021219842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003354740 -0.016596495 -0.007926241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006752481 -0.002465008 -0.007537155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006789547 0.007756789 0.000438405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006117658 -0.004740625 0.007605778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010565084 -0.003222239 -0.005510852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008601237 0.004280188 -0.010230749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011620247 0.010429739 -0.002427142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009931213 0.005237406 0.004926546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005445 0.035847427 -0.035017074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002468199 0.007666304 0.003921532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004822949 -0.001748566 -0.011194953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006116953 -0.012686728 0.003069880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005732280 -0.001907217 0.012943359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003918296 -0.007316372 -0.001102643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002467309 -0.003906202 -0.003807346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747773 0.004480086 -0.003053019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000771166 -0.000623257 0.002997174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783213 -0.002446007 -0.003344815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004617747 0.003128110 -0.000922496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788739 -0.004461928 -0.003399129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620238 -0.001294095 0.001393933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004682102 0.001546570 -0.003668401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003018264 0.003078169 0.004117986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004068757 -0.000725389 0.000809201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307886 0.003540337 -0.005034607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623404 -0.004565048 -0.000383688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002031483 0.003033696 0.002082638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005262 0.000657232 -0.003408913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006276425 -0.009629713 0.002645600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004984100 0.008487208 -0.003736520</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054528417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010927376</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">-974.772656446856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772677191296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020744440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772676549283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000642012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772677398529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000849246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772677408754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772677424595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772677424865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772677424918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-974.772677425</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">9.702720741060e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.593580659221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.992661430953e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   402653184 MDV=    37200393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200393 LenY=    37146128</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=  27028 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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.786819 -18.785968 -18.775094 -18.773790 -18.750349 -18.744668 -14.031178 -10.021593 -10.014778 -10.009440 -9.974575 -9.971348 -9.970243 -9.961928 -9.943484 -9.904664 -9.899647 -9.889779 -9.882245 -1.001749 -0.985035 -0.955219 -0.923185 -0.914105 -0.898472 -0.838376 -0.761596 -0.732096 -0.682893 -0.670317 -0.646054 -0.635861 -0.628617 -0.577381 -0.555772 -0.544393 -0.533761 -0.518489 -0.503872 -0.475299 -0.461054 -0.447201 -0.444551 -0.438083 -0.430020 -0.413484 -0.403212 -0.400478 -0.394355 -0.382888 -0.377295 -0.370721 -0.361015 -0.359199 -0.355355 -0.350158 -0.349549 -0.344896 -0.340520 -0.336612 -0.333743 -0.320345 -0.314145 -0.301006 -0.294791 -0.286679 -0.268088 -0.247274 -0.239504 -0.236216 -0.229090 -0.216509 -0.206761 -0.206004 -0.033772 0.026424 0.031341 0.036534 0.051050 0.064331 0.071567 0.078011 0.087568 0.091618 0.092961 0.103200 0.106856 0.111016 0.115266 0.120740 0.123228 0.128785 0.129773 0.138893 0.146250 0.146684 0.149121 0.158294 0.162883 0.163954 0.170794 0.178003 0.184612 0.185120 0.191306 0.198557 0.200317 0.204590 0.205793 0.213613 0.217448 0.228522 0.234727 0.239904 0.244810 0.263915 0.267477 0.274411 0.286651 0.287601 0.298663 0.299660 0.311598 0.322331 0.329134 0.339626 0.344158 0.354788 0.356130 0.363117 0.373123 0.374797 0.377570 0.384260 0.395697 0.399313 0.406454 0.407194 0.420696 0.432496 0.435943 0.444378 0.457569 0.464633 0.470988 0.482294 0.486868 0.502976 0.520983 0.542747 0.547023 0.590982 0.603006 0.638670 0.652107 0.674823 0.698822 0.719071 0.750765 0.765550 0.777782 0.784730 0.807060 0.833895 0.840046 0.856546 0.859053 0.873923 0.896393 0.908625 0.922757 0.923468 0.951289 0.957891 0.962204 0.970567 0.977820 0.985561 1.008413 1.020372 1.037617 1.054977 1.061729 1.068476 1.073880 1.088016 1.089890 1.104752 1.110516 1.111854 1.118256 1.125422 1.141114 1.145123 1.155230 1.171709 1.221422 1.231626 1.235274 1.248937 1.265653 1.311271 1.332864 1.350965 1.361540 1.368673 1.463501 1.656584 1.681979 1.739323 1.792140 1.813965 1.839765 22.375327 22.432731 22.463139 22.502638 22.550901 22.594008 22.603307 22.614212 22.633032 22.638103 22.650657 22.665529 31.440385 41.493269 41.537844 41.542044 41.549836 41.571730 41.577194</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">29.116450 29.117018 29.116807 29.117069 29.118801 29.117789 22.045640 15.962291 15.957662 15.962836 15.957226 15.956578 15.957166 15.957933 15.958423 15.955223 15.954703 15.955074 15.954649 2.219377 2.259145 2.497377 2.520799 2.747297 2.789324 2.166117 1.566862 1.569497 1.663839 1.686329 1.368769 1.711928 1.415983 1.724393 1.611454 1.652905 1.745216 1.732737 1.453127 1.233674 1.527465 1.485047 1.552421 1.505431 1.384604 1.450563 1.331918 1.277517 1.292921 1.324438 1.319314 1.456398 1.191159 1.390686 1.794430 1.317289 1.695271 1.314780 1.367030 1.616096 1.261854 1.424493 1.524021 2.021429 2.362061 2.296923 2.262671 2.129419 2.240747 2.239232 2.256397 2.265093 2.360108 2.321322 2.170775 2.081028 2.146922 2.045084 2.139776 1.600183 1.718469 1.611776 1.417500 1.457419 1.338556 1.443231 1.966340 1.237258 1.485284 1.277940 1.447830 1.301874 1.230371 1.626650 1.516969 1.578850 1.371262 1.733435 1.603825 1.295834 1.127290 1.513509 1.365186 1.305610 1.201742 1.661004 1.533236 1.450841 1.788532 1.568728 1.683535 1.847225 1.925143 1.679366 1.717783 1.729538 1.691676 1.837788 1.924401 1.843335 1.238335 1.631525 1.592037 1.655177 1.708403 1.721674 1.785268 1.955725 2.196664 2.056018 2.366525 2.046504 1.995065 2.283695 1.873675 2.172254 1.957130 2.057264 2.238390 2.434199 1.992289 2.081982 2.364940 2.215904 1.990754 2.496742 1.948188 2.497641 1.863573 1.931157 1.978942 2.032244 1.996636 2.186586 2.354339 2.157024 2.467902 2.484888 2.678570 2.661638 2.674745 2.712793 2.701626 2.732312 2.862831 2.927490 2.927612 2.901309 2.885667 2.888229 2.983180 3.071162 2.931738 2.910455 2.864310 2.937494 2.986125 2.851684 2.896718 2.894203 2.797680 2.789614 2.743496 2.746433 2.939653 2.861945 2.812685 2.789316 2.740405 2.775874 2.718288 2.955202 2.760946 2.682148 2.791999 2.825921 2.965409 2.904757 2.903796 2.925305 3.016072 3.009453 3.039107 2.981578 3.324970 3.262937 3.420760 4.636836 5.092099 5.204175 5.197061 5.439172 5.386675 57.413077 57.407903 57.411593 57.416136 57.409489 57.383644 57.381785 57.378457 57.399470 57.378790 57.394777 57.392238 80.073915 105.851276 105.841546 105.845486 105.840552 105.844894 105.846483</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.702720741060D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10462.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 03:26:36 2018</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.290053 -0.286374 -0.295676 -0.299471 -0.422364 -0.221355 -0.623145 -0.147632 -0.140369 -0.153256 -0.216715 0.389683 0.384909 -0.356557 -0.705167 -0.755633 -0.750487 -0.714352 0.173095 0.243898 0.276875 0.310287 0.312758 0.192422 0.221406 0.220652 0.226064 0.233570 0.225273 0.220520 0.292311 0.221907 0.222342 0.294943 0.214655 0.242996 0.234391 0.349877 0.331499 0.342269</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="69">-18.74467 -14.03118 -10.02159 -10.01478 -10.00944 -9.97458 -9.97135 -9.97024 -9.96193 -9.94348 -9.90466 -9.89965 -9.88978 -9.88224 -1.00175 -0.98504 -0.95522 -0.92318 -0.91410 -0.89847 -0.83838 -0.76160 -0.73210 -0.68289 -0.67032 -0.64605 -0.63586 -0.62862 -0.57738 -0.55577 -0.54439 -0.53376 -0.51849 -0.50387 -0.47530 -0.46105 -0.44720 -0.44455 -0.43808 -0.43002 -0.41348 -0.40321 -0.40048 -0.39436 -0.38289 -0.37729 -0.37072 -0.36102 -0.35920 -0.35536 -0.35016 -0.34955 -0.34490 -0.34052 -0.33661 -0.33374 -0.32035 -0.31414 -0.30101 -0.29479 -0.28668 -0.26809 -0.24727 -0.23950 -0.23622 -0.22909 -0.21651 -0.20676 -0.20600</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.03377 0.02642 0.03134 0.03653 0.05105 0.06433 0.07157 0.07801 0.08757 0.09162 0.09296 0.10320 0.10686 0.11102 0.11527 0.12074 0.12323 0.12879 0.12977 0.13889 0.14625 0.14668 0.14912 0.15829 0.16288 0.16395 0.17079 0.17800 0.18461 0.18512 0.19131 0.19856 0.20032 0.20459 0.20579 0.21361 0.21745 0.22852 0.23473 0.23990 0.24481 0.26391 0.26748 0.27441 0.28665 0.28760 0.29866 0.29966 0.31160 0.32233 0.32913 0.33963 0.34416 0.35479 0.35613 0.36312 0.37312 0.37480 0.37757 0.38426 0.39570 0.39931 0.40645 0.40719 0.42070 0.43250 0.43594 0.44438 0.45757 0.46463 0.47099 0.48229 0.48687 0.50298 0.52098 0.54275 0.54702 0.59098 0.60301 0.63867 0.65211 0.67482 0.69882 0.71907 0.75076 0.76555 0.77778 0.78473 0.80706 0.83389 0.84005 0.85655 0.85905 0.87392 0.89639 0.90862 0.92276 0.92347 0.95129 0.95789 0.96220 0.97057 0.97782 0.98556 1.00841 1.02037 1.03762 1.05498 1.06173 1.06848 1.07388 1.08802 1.08989 1.10475 1.11052 1.11185 1.11826 1.12542 1.14111 1.14512 1.15523 1.17171 1.22142 1.23163 1.23527 1.24894 1.26565 1.31127 1.33286 1.35096 1.36154 1.36867 1.46350 1.65658 1.68198 1.73932 1.79214 1.81396 1.83976 22.37533 22.43273 22.46314 22.50264 22.55090 22.59401 22.60331 22.61421 22.63303 22.63810 22.65066 22.66553 31.44038 41.49327 41.53784 41.54204 41.54984 41.57173 41.57719</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-18.78682 -18.78597 -18.77509 -18.77379 -18.75035 -18.74467 -14.03118 -10.02159 -10.01478 -10.00944 -9.97458 -9.97135 -9.97024 -9.96193 -9.94348 -9.90466 -9.89965 -9.88978 -9.88224 -1.00175 -0.98504 -0.95522 -0.92318 -0.91410 -0.89847 -0.83838 -0.76160 -0.73210 -0.68289 -0.67032 -0.64605 -0.63586 -0.62862 -0.57738 -0.55577 -0.54439 -0.53376 -0.51849 -0.50387 -0.47530 -0.46105 -0.44720 -0.44455 -0.43808 -0.43002 -0.41348 -0.40321 -0.40048 -0.39436 -0.38289 -0.37729 -0.37072 -0.36102 -0.35920 -0.35536 -0.35016 -0.34955 -0.34490 -0.34052 -0.33661 -0.33374 -0.32035 -0.31414 -0.30101 -0.29479 -0.28668 -0.26809 -0.24727 -0.23950 -0.23622 -0.22909 -0.21651 -0.20676 -0.20600 -0.03377 0.02642 0.03134 0.03653 0.05105 0.06433 0.07157 0.07801 0.08757 0.09162 0.09296 0.10320 0.10686 0.11102 0.11527 0.12074 0.12323 0.12879 0.12977 0.13889 0.14625 0.14668 0.14912 0.15829 0.16288 0.16395 0.17079 0.17800 0.18461 0.18512 0.19131 0.19856 0.20032 0.20459 0.20579 0.21361 0.21745 0.22852 0.23473 0.23990 0.24481 0.26391 0.26748 0.27441 0.28665 0.28760 0.29866 0.29966 0.31160 0.32233 0.32913 0.33963 0.34416 0.35479 0.35613 0.36312 0.37312 0.37480 0.37757 0.38426 0.39570 0.39931 0.40645 0.40719 0.42070 0.43250 0.43594 0.44438 0.45757 0.46463 0.47099 0.48229 0.48687 0.50298 0.52098 0.54275 0.54702 0.59098 0.60301 0.63867 0.65211 0.67482 0.69882 0.71907 0.75076 0.76555 0.77778 0.78473 0.80706 0.83389 0.84005 0.85655 0.85905 0.87392 0.89639 0.90862 0.92276 0.92347 0.95129 0.95789 0.96220 0.97057 0.97782 0.98556 1.00841 1.02037 1.03762 1.05498 1.06173 1.06848 1.07388 1.08802 1.08989 1.10475 1.11052 1.11185 1.11826 1.12542 1.14111 1.14512 1.15523 1.17171 1.22142 1.23163 1.23527 1.24894 1.26565 1.31127 1.33286 1.35096 1.36154 1.36867 1.46350 1.65658 1.68198 1.73932 1.79214 1.81396 1.83976 22.37533 22.43273 22.46314 22.50264 22.55090 22.59401 22.60331 22.61421 22.63303 22.63810 22.65066 22.66553 31.44038 41.49327 41.53784 41.54204 41.54984 41.57173 41.57719</array>
                        <matrix cols="232"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <atom elementType="H"
                        id="a36"
                        x3="-3.01057247"
                        y3="0.89377552"
                        z3="1.31481744"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.69396224"
                        y3="2.65030806"
                        z3="1.14564826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.17933963"
                        y3="0.55697715"
                        z3="2.11601352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.28353111"
                        y3="-2.70377382"
                        z3="-0.00038422"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.9983463"
                        y3="-1.1943265"
                        z3="-0.90168449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21NO6)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.48599"
                        y3="-0.83924"
                        z3="-0.8656"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.60271"
                        y3="1.20923"
                        z3="0.03967"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.72343"
                        y3="0.7757"
                        z3="0.35846"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.30121"
                        y3="0.18115"
                        z3="-1.22286"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.78389"
                        y3="0.01575"
                        z3="2.85041"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.77213"
                        y3="-2.93024"
                        z3="0.67482"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.65606"
                        y3="-1.97605"
                        z3="-0.33984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.86298"
                        y3="-0.76051"
                        z3="0.46671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57088"
                        y3="-0.21299"
                        z3="0.42638"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8455"
                        y3="0.0728"
                        z3="1.32861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.47259"
                        y3="-0.90119"
                        z3="-0.64246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5643"
                        y3="0.18031"
                        z3="-0.99673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94675"
                        y3="1.46131"
                        z3="-0.51792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.72757"
                        y3="-0.79249"
                        z3="2.24559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.84773"
                        y3="-0.55004"
                        z3="-1.40853"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14117"
                        y3="1.29238"
                        z3="-1.95965"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.84039"
                        y3="2.57042"
                        z3="-1.55668"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96935"
                        y3="1.73233"
                        z3="0.59849"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.31805"
                        y3="-2.03145"
                        z3="-0.03599"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.78144"
                        y3="-1.80212"
                        z3="0.8346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.00536"
                        y3="-0.34246"
                        z3="1.44073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.34112"
                        y3="0.86424"
                        z3="1.90943"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.83991"
                        y3="-1.31372"
                        z3="-1.4495"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15061"
                        y3="-1.6401"
                        z3="1.66285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.13725"
                        y3="-1.19694"
                        z3="3.08638"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68465"
                        y3="0.16545"
                        z3="-1.4848"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.10136"
                        y3="-1.32392"
                        z3="-0.66511"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.70642"
                        y3="-1.03658"
                        z3="-2.38904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.93428"
                        y3="2.05776"
                        z3="-2.02045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.96982"
                        y3="0.87612"
                        z3="-2.96783"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.21583"
                        y3="1.75901"
                        z3="-1.58872"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.82113"
                        y3="2.73971"
                        z3="-2.03224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.51027"
                        y3="3.50885"
                        z3="-1.07935"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.11344"
                        y3="2.28356"
                        z3="-2.3327"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.97532"
                        y3="1.86761"
                        z3="0.16502"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.01057"
                        y3="0.89378"
                        z3="1.31482"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.69396"
                        y3="2.65031"
                        z3="1.14565"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.17934"
                        y3="0.55698"
                        z3="2.11601"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.28353"
                        y3="-2.70377"
                        z3="-0.00038"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.99835"
                        y3="-1.19433"
                        z3="-0.90168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C12H21NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</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/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/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-1152.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=000228108-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000253 0.000067 0.075174 0.027305</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">-1.676205e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1655.8745070586</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.485988"
                                 y3="-0.839237"
                                 z3="-0.865596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.602714"
                                 y3="1.209231"
                                 z3="0.039671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.723433"
                                 y3="0.775704"
                                 z3="0.358461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.301206"
                                 y3="0.181154"
                                 z3="-1.222863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.783892"
                                 y3="0.015748"
                                 z3="2.850414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.772132"
                                 y3="-2.930235"
                                 z3="0.674821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.656056"
                                 y3="-1.97605"
                                 z3="-0.33984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.862979"
                                 y3="-0.760506"
                                 z3="0.466712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.570882"
                                 y3="-0.212985"
                                 z3="0.426379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.845499"
                                 y3="0.072796"
                                 z3="1.328607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.47259"
                                 y3="-0.901193"
                                 z3="-0.642463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.564295"
                                 y3="0.180305"
                                 z3="-0.996731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.946749"
                                 y3="1.461313"
                                 z3="-0.517917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.727565"
                                 y3="-0.79249"
                                 z3="2.245593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.847727"
                                 y3="-0.550039"
                                 z3="-1.408525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.14117"
                                 y3="1.292377"
                                 z3="-1.959648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.840387"
                                 y3="2.570418"
                                 z3="-1.556676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.969346"
                                 y3="1.73233"
                                 z3="0.598491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.318048"
                                 y3="-2.031454"
                                 z3="-0.035987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.781444"
                                 y3="-1.802119"
                                 z3="0.834604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.005358"
                                 y3="-0.342461"
                                 z3="1.44073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.341117"
                                 y3="0.864237"
                                 z3="1.909432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.839906"
                                 y3="-1.313717"
                                 z3="-1.449498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.150608"
                                 y3="-1.640104"
                                 z3="1.662847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.137247"
                                 y3="-1.196937"
                                 z3="3.086383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.684645"
                                 y3="0.165449"
                                 z3="-1.484799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.10136"
                                 y3="-1.323924"
                                 z3="-0.665111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.706419"
                                 y3="-1.036575"
                                 z3="-2.389043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.934278"
                                 y3="2.05776"
                                 z3="-2.020449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.969818"
                                 y3="0.87612"
                                 z3="-2.967829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.215828"
                                 y3="1.759006"
                                 z3="-1.588715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.821134"
                                 y3="2.73971"
                                 z3="-2.032243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.510274"
                                 y3="3.508847"
                                 z3="-1.079347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.113437"
                                 y3="2.283557"
                                 z3="-2.332698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.975322"
                                 y3="1.867605"
                                 z3="0.165023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.010572"
                                 y3="0.893776"
                                 z3="1.314817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.693962"
                                 y3="2.650308"
                                 z3="1.145648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.17934"
                                 y3="0.556977"
                                 z3="2.116014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.283531"
                                 y3="-2.703774"
                                 z3="-0.000384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.998346"
                                 y3="-1.194326"
                                 z3="-0.901684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.062418 0.000000 2.374367 3.369396 0.000000 3.938486 2.352830 5.301044 0.000000 4.451976 5.344810 2.812816 7.324436 0.000000 4.166594 4.348118 5.834738 3.682644 6.654429 0.000000 5.292389 4.428650 6.982668 2.696086 8.336534 2.342899 0.000000 1.472883 2.492084 2.415150 3.708565 3.849200 3.419772 4.748658 0.000000 2.508407 1.474196 3.440150 2.422677 4.989220 2.981304 3.635077 1.535371 0.000000 2.403243 2.991085 1.485271 4.870000 2.465060 4.746882 6.103163 1.550033 2.595108 0.000000 2.967627 2.382411 4.628222 1.481534 6.377427 2.437616 2.452432 2.589391 1.558567 3.980388 0.000000 1.489768 3.487515 1.488748 4.870753 4.039186 5.592329 6.616203 2.433365 3.465437 2.436272 4.194232 0.000000 4.146938 1.476780 4.800906 1.503794 6.802614 4.553988 3.843033 3.714909 2.363891 4.440583 2.412835 4.713784 0.000000 3.350104 4.468080 2.453674 6.186009 1.461124 5.223462 6.988268 2.577231 3.811183 1.538708 5.098430 3.389049 5.879271 0.000000 2.440537 4.999873 2.478683 6.195038 4.296830 6.448913 7.712480 3.531222 4.796309 3.448004 5.386644 1.533028 6.197957 3.829638 0.000000 2.483947 3.396040 2.445324 4.638143 5.240707 6.331257 6.849396 3.425686 3.913370 3.519577 4.427865 1.530669 4.337996 4.730178 2.571103 0.000000 4.813326 2.435773 5.264713 2.456088 7.588234 5.936449 5.044573 4.743136 3.645749 5.305538 3.608759 5.042559 1.523301 6.828806 6.489518 4.201020 0.000000 5.348505 2.487340 5.777584 2.483926 7.322843 4.814422 3.886402 4.573654 3.092976 5.144886 3.273483 5.964453 1.538025 6.445344 7.463900 5.731929 2.573263 0.000000 4.071894 3.667442 5.783793 2.510895 7.053795 1.269283 1.373194 3.462217 2.563825 4.860567 1.536262 5.445382 3.545355 5.674403 6.488084 5.884977 4.870101 3.872056 0.000000 2.077066 3.408231 3.262393 4.203483 4.047570 2.796234 4.593580 1.107678 2.126213 2.211687 2.841490 3.234556 4.463445 2.607226 4.000178 4.385499 5.631279 5.159119 3.227596 0.000000 3.431141 2.129046 4.040480 3.008010 5.005241 2.805554 3.586815 2.148059 1.111054 2.883123 2.206848 4.353955 2.824202 3.845133 5.631499 4.912831 4.262227 2.978485 2.599336 2.385509 0.000000 3.259385 2.719100 2.079458 4.852256 2.751823 5.061087 6.172373 2.224825 2.648697 1.103693 4.188778 3.226408 4.130204 2.186318 4.392278 3.974062 5.004690 4.588272 5.055608 2.928813 2.679878 0.000000 2.444556 2.939243 4.509078 2.102713 6.452614 2.827527 3.098504 2.622541 2.191552 4.105080 1.105337 3.745088 3.129495 5.162579 4.749609 3.992342 4.012350 4.243486 2.167502 2.843314 3.053544 4.558811 0.000000 3.131353 4.984058 2.778494 6.431686 2.133825 5.184014 7.103118 2.727211 4.173129 2.179232 5.218659 3.275822 6.352761 1.112209 3.332798 4.768740 7.280375 7.068239 5.739808 2.514990 4.359503 3.099482 5.071235 0.000000 4.021222 4.751788 3.417087 6.337870 2.058574 4.909501 6.775572 2.945659 3.921447 2.187948 5.198334 4.330241 6.061047 1.104075 4.852671 5.626645 7.181402 6.391205 5.504114 2.697213 3.648872 2.503493 5.426905 1.802707 0.000000 3.409430 5.600862 2.759777 6.990778 4.430332 7.479117 8.687016 4.389865 5.605031 3.998073 6.305458 2.175848 6.825651 4.320143 1.103709 2.822182 6.954501 8.085715 7.480852 4.948326 6.418164 4.815422 5.719252 3.939666 5.407498 0.000000 2.667449 5.389054 2.711977 6.600697 3.775503 6.234867 7.791571 3.476431 4.924975 3.318832 5.590003 2.176062 6.660243 3.262198 1.102675 3.516134 7.159968 7.805912 6.488852 3.674188 5.610384 4.362942 5.003147 2.534421 4.236458 1.797315 0.000000 2.700027 5.432396 3.435025 6.239743 5.344651 6.556503 7.699863 4.039394 5.186541 4.302865 5.467267 2.173425 6.457466 4.743162 1.103676 2.838732 6.668605 7.820360 6.543765 4.419665 6.111448 5.261618 4.650658 4.134125 5.698097 1.794281 1.791784 0.000000 3.438578 4.180240 2.710597 5.618548 5.349483 7.368505 7.907501 4.291721 4.840392 4.042487 5.484044 2.170190 5.141768 5.134761 2.830098 1.103870 4.824451 6.466647 6.945984 5.261624 5.767283 4.405295 5.092868 5.223760 6.108031 2.632783 3.825547 3.210447 0.000000 2.756071 3.971642 3.412070 4.665783 6.154921 6.462153 6.833129 3.962286 4.377437 4.372659 4.518445 2.173198 4.656610 5.526139 2.826995 1.104111 4.402234 6.151998 5.952771 4.800385 5.456373 4.917630 3.872372 5.400816 6.401491 3.174069 3.832255 2.647485 1.795546 0.000000 2.710490 2.502197 2.651650 3.872079 5.416620 6.003372 6.264630 3.270661 3.337916 3.427909 3.898672 2.158959 3.352182 4.847412 3.505859 1.100723 3.162256 4.722315 5.409883 4.329293 4.304343 3.612941 3.699601 5.086254 5.607419 3.818758 4.322476 3.828687 1.796864 1.802760 0.000000 5.720247 3.399497 6.349410 2.733428 8.653709 6.369998 5.079342 5.662948 4.452737 6.339180 4.123862 6.051916 2.166110 7.846297 7.462250 5.169575 1.103036 2.820912 5.196358 6.467271 4.985816 6.031462 4.549190 8.276362 8.141441 7.953819 8.142671 7.549608 5.795685 5.225085 4.177985 0.000000 5.284800 2.713688 5.240385 3.423406 7.461431 6.678881 5.935937 5.123476 4.123312 5.372700 4.431788 5.261951 2.167512 6.893185 6.729865 4.361274 1.103389 2.846058 5.695264 6.092745 4.630151 4.904813 4.882984 7.466937 7.266507 7.051221 7.417392 7.042020 4.769211 4.754856 3.279182 1.793861 0.000000 4.319866 2.653893 4.923162 2.657560 7.482743 6.054971 5.346087 4.583583 3.760265 5.200762 3.623330 4.442318 2.159612 6.721318 5.787617 3.422582 1.101343 3.512850 5.034410 5.505917 4.598523 5.102448 3.714195 7.038578 7.214376 6.230816 6.556590 5.852988 4.066015 3.448294 2.500828 1.792924 1.797138 0.000000 6.181834 3.438554 6.789918 2.751910 8.417013 5.304075 3.889794 5.514267 3.998421 6.201389 3.818631 6.852973 2.178667 7.505569 8.337934 6.500507 2.831279 1.103713 4.241418 6.045001 3.915674 5.684561 4.749560 8.082473 7.435675 8.978545 8.723977 8.600387 7.249484 6.792827 5.480459 2.630721 3.212257 3.821258 0.000000 5.289290 2.742862 5.814411 2.729625 7.020950 4.070183 3.374973 4.296548 2.822469 4.925000 3.068916 6.077124 2.193794 6.052772 7.519139 6.117307 3.525044 1.103628 3.295638 4.677375 2.359029 4.392225 4.150452 6.670968 5.831772 8.220990 7.708300 7.909665 6.915208 6.568535 5.200152 3.827031 3.849872 4.339928 1.789165 0.000000 5.804654 2.770055 5.786361 3.443955 7.197897 5.675730 4.953331 4.974579 3.636381 5.223385 4.159597 6.191928 2.177036 6.515803 7.717494 5.904688 2.835053 1.103585 4.843188 5.656793 3.448931 4.478312 5.087809 7.268709 6.473664 8.218127 8.077733 8.188530 6.484780 6.466783 4.853619 3.181691 2.662482 3.838158 1.793358 1.792837 0.000000 4.253652 5.254015 2.292706 7.299782 0.994309 7.046822 8.593071 3.931184 5.100227 2.510230 6.455987 3.526958 6.729367 1.986329 3.709154 4.615839 7.333465 7.401895 7.317591 4.330478 5.305289 2.862271 6.434687 2.467958 2.861464 3.657114 3.358352 4.801937 4.573058 5.552414 4.894108 8.424903 7.162093 7.126402 8.486614 7.242250 7.250236 0.000000 6.124740 5.372302 7.831544 3.707678 8.978094 2.610424 1.019087 5.520963 4.491093 6.858613 3.400434 7.496889 4.803784 7.606108 8.528704 7.815672 6.017317 4.665271 2.077596 5.211925 4.289409 6.929269 3.986319 7.691824 7.281832 9.532267 8.523629 8.504384 8.879732 7.792672 7.258247 5.991542 6.888525 6.353161 4.584742 4.036402 5.701431 9.312992 0.000000 5.495936 4.265390 7.116972 2.208027 8.723861 3.233385 1.021726 5.068845 3.804509 6.382031 2.555888 6.705736 3.377684 7.436713 7.888780 6.707953 4.388519 3.445966 2.067273 5.121572 3.894940 6.375729 3.207818 7.608093 7.317799 8.808141 8.104196 7.848600 7.738797 6.646404 6.031732 4.259182 5.323711 4.739849 3.242501 3.201366 4.546889 8.890901 1.781041 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21NO6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.172996"
                                 y3="-0.136649"
                                 z3="-1.302037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.712159"
                                 y3="0.964178"
                                 z3="0.8457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.614161"
                                 y3="0.639472"
                                 z3="0.417935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.602281"
                                 y3="0.672565"
                                 z3="-0.524779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.019664"
                                 y3="-1.273841"
                                 z3="1.926488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.861365"
                                 y3="-2.930009"
                                 z3="-0.710181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.855263"
                                 y3="-1.701478"
                                 z3="-0.775447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.758548"
                                 y3="-0.827649"
                                 z3="-0.069099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.653128"
                                 y3="-0.436976"
                                 z3="0.391238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.876737"
                                 y3="-0.529362"
                                 z3="0.962054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.719355"
                                 y3="-0.496767"
                                 z3="-0.743978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.241007"
                                 y3="0.859041"
                                 z3="-1.006466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.118888"
                                 y3="1.390933"
                                 z3="0.704722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.867586"
                                 y3="-1.694218"
                                 z3="1.132207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.432313"
                                 y3="0.54873"
                                 z3="-1.92007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.702199"
                                 y3="2.285122"
                                 z3="-1.144042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.145745"
                                 y3="2.888995"
                                 z3="0.429883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.95657"
                                 y3="0.952393"
                                 z3="1.917774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.48832"
                                 y3="-1.826712"
                                 z3="-0.737437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.710833"
                                 y3="-1.9061"
                                 z3="-0.317328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.933325"
                                 y3="-1.11968"
                                 z3="1.221808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.482143"
                                 y3="-0.209286"
                                 z3="1.941841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.223745"
                                 y3="-0.368506"
                                 z3="-1.723616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.180291"
                                 y3="-2.06562"
                                 z3="0.131565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.401453"
                                 y3="-2.524359"
                                 z3="1.691283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.263442"
                                 y3="1.244087"
                                 z3="-1.710606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.77791"
                                 y3="-0.485758"
                                 z3="-1.757926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.135268"
                                 y3="0.659094"
                                 z3="-2.977276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.493409"
                                 y3="3.011283"
                                 z3="-0.888689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.372813"
                                 y3="2.467523"
                                 z3="-2.18197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.853095"
                                 y3="2.418618"
                                 z3="-0.456443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.182849"
                                 y3="3.225086"
                                 z3="0.262116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.727835"
                                 y3="3.441303"
                                 z3="1.288821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.549621"
                                 y3="3.112116"
                                 z3="-0.468899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.013029"
                                 y3="1.235628"
                                 z3="1.769945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.907874"
                                 y3="-0.140562"
                                 z3="2.06294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.582729"
                                 y3="1.446434"
                                 z3="2.831047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.312044"
                                 y3="-0.398458"
                                 z3="1.556528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.440178"
                                 y3="-2.535565"
                                 z3="-0.802118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.261113"
                                 y3="-0.763829"
                                 z3="-0.770614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5289173 0.2526399 0.2220723</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= 12246 NPrTT= 61887 LenC2= 11114 LenP2D= 35647.</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= 232 RedAO= T EigKep= 2.34D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 227 227 227 227 MxSgAt= 40 MxSgA2= 40.</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">-974.343190875164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.310775127469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032415747694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.620580160759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309805033290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.332840350197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.287739810562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.734823867630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401983517433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.770742129269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035918261639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772416705162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001674575893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772547293321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130588160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772557079024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009785703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772685797477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128718453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772685807838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772686229176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000421338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772686285514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772686336368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772686337361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772686337482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.772686337462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-974.772686337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.702721061701e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.593580808494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.992661508928e+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=371777732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183274 IEndB=      183274 NGot=   402653184 MDV=    37200005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200005 LenY=    37145740</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=  27028 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652548 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=371606158.</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= 27028 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.63D+02 3.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 6.01D+01 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.28D-01 2.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.93D-05 6.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.17D-09 5.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 6.60D-13 7.64D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.91D-16 1.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 555 with 123 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 153.37 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">173.668 -1.836 156.682 -4.717 -2.850 129.753</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">260.822 -10.607 259.125 4.894 -2.498 215.616</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">PT3437.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 03:41:15 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.78680 -18.78599 -18.77513 -18.77377 -18.75035 -18.74467 -14.03116 -10.02159 -10.01476 -10.00944 -9.97457 -9.97135 -9.97025 -9.96194 -9.94350 -9.90466 -9.89964 -9.88978 -9.88224 -1.00175 -0.98504 -0.95522 -0.92319 -0.91411 -0.89847 -0.83837 -0.76159 -0.73209 -0.68289 -0.67032 -0.64605 -0.63586 -0.62862 -0.57738 -0.55577 -0.54439 -0.53376 -0.51849 -0.50387 -0.47530 -0.46106 -0.44721 -0.44455 -0.43809 -0.43002 -0.41348 -0.40321 -0.40048 -0.39435 -0.38289 -0.37730 -0.37072 -0.36102 -0.35920 -0.35535 -0.35016 -0.34955 -0.34490 -0.34052 -0.33661 -0.33374 -0.32034 -0.31415 -0.30101 -0.29479 -0.28668 -0.26809 -0.24728 -0.23950 -0.23621 -0.22909 -0.21652 -0.20676 -0.20600</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.03377 0.02641 0.03134 0.03654 0.05105 0.06433 0.07158 0.07801 0.08756 0.09162 0.09297 0.10320 0.10685 0.11101 0.11527 0.12072 0.12324 0.12879 0.12977 0.13889 0.14624 0.14666 0.14910 0.15827 0.16289 0.16395 0.17081 0.17800 0.18461 0.18512 0.19131 0.19856 0.20031 0.20459 0.20580 0.21362 0.21746 0.22855 0.23474 0.23991 0.24481 0.26394 0.26747 0.27443 0.28665 0.28759 0.29867 0.29965 0.31161 0.32235 0.32916 0.33968 0.34417 0.35481 0.35613 0.36314 0.37312 0.37483 0.37757 0.38426 0.39569 0.39931 0.40644 0.40720 0.42069 0.43250 0.43599 0.44438 0.45758 0.46462 0.47099 0.48228 0.48686 0.50297 0.52093 0.54277 0.54706 0.59102 0.60303 0.63868 0.65210 0.67481 0.69884 0.71910 0.75076 0.76554 0.77778 0.78475 0.80707 0.83387 0.84003 0.85655 0.85906 0.87393 0.89640 0.90863 0.92276 0.92346 0.95130 0.95789 0.96221 0.97057 0.97780 0.98554 1.00842 1.02036 1.03761 1.05497 1.06173 1.06848 1.07388 1.08802 1.08989 1.10475 1.11051 1.11187 1.11824 1.12542 1.14113 1.14513 1.15522 1.17171 1.22143 1.23163 1.23527 1.24893 1.26566 1.31128 1.33288 1.35095 1.36155 1.36868 1.46350 1.65657 1.68200 1.73930 1.79216 1.81396 1.83975 22.37533 22.43273 22.46314 22.50263 22.55090 22.59401 22.60331 22.61421 22.63304 22.63810 22.65066 22.66553 31.44040 41.49327 41.53784 41.54204 41.54984 41.57173 41.57719</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.296652 -0.292073 -0.308629 -0.320033 -0.436930 -0.263893 -0.603104 -0.171196 -0.067852 -0.130849 -0.157815 0.361655 0.355951 -0.325911 -0.680670 -0.699068 -0.708215 -0.687105 0.177356 0.273377 0.229161 0.261125 0.284306 0.194535 0.219720 0.217301 0.229530 0.224838 0.216235 0.209390 0.271841 0.220390 0.223518 0.247523 0.223194 0.233000 0.233019 0.353689 0.333054 0.356291</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.296652 -0.292073 -0.308629 -0.320033 -0.083241 -0.263893 0.086241 0.102180 0.161310 0.130276 0.126491 0.361655 0.355951 0.088344 -0.009002 -0.001602 -0.016785 0.002108 0.177356</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.71671180e+00 1.06038797e+00 -1.55639099e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73667714e+02 -1.83598543e+00 1.56681916e+02 -4.71673798e+00 -2.85021826e+00 1.29752536e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6689 -0.0010 -0.0006 -0.0003 5.8296 11.5133 28.9002 38.7021 42.4474</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">28.7051 38.6281 42.4125 57.0319 63.4928 76.6084 84.9013 114.9489 144.6591 160.0513 173.8738 179.6407 184.3917 221.2711 234.0964 247.2945 275.5801 297.7259 312.6975 322.5500 325.8518 349.7078 375.0001 398.7713 438.1106 455.9099 473.0733 491.8523 498.1965 531.0600 583.5169 590.7539 599.5758 627.1267 651.2911 673.7420 693.6402 712.7485 724.0349 741.3428 765.9572 810.3692 853.5667 884.1649 893.9791 918.7948 920.6622 942.3078 958.0906 969.2113 981.7331 984.3282 992.2754 995.2447 1022.2351 1040.0383 1061.4915 1067.0799 1091.8213 1107.8891 1139.8942 1143.4785 1178.7910 1197.4451 1212.7217 1222.3709 1238.1964 1249.6592 1261.6484 1280.8156 1290.2912 1303.2156 1309.2910 1333.8048 1353.7162 1361.1593 1364.4792 1374.7201 1382.0447 1384.4351 1388.9456 1393.4079 1449.5112 1451.3819 1453.3582 1455.4893 1461.7282 1468.0745 1471.5449 1474.5600 1478.5378 1561.4644 1637.3145 2947.6071 2966.5889 2996.2669 2996.5751 3000.9620 3007.7697 3009.9135 3033.1358 3047.4348 3068.1575 3094.4130 3097.6597 3099.7429 3104.3719 3108.1389 3109.2191 3121.4367 3123.6347 3497.0933 3514.4105 3661.9355</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.5459 6.4256 5.1400 4.5638 4.0145 4.3196 3.9991 3.7195 3.9345 2.5104 1.2751 2.9273 1.0859 1.3122 1.1115 2.0973 4.4660 3.5754 3.4024 2.5591 2.9955 3.5199 2.5960 3.4981 3.7800 3.3733 3.4512 1.6664 1.7319 3.4089 1.8160 3.8264 3.2468 3.5798 1.5893 1.7273 5.5209 4.9161 6.2223 5.3506 3.4438 4.8777 3.2631 4.2358 5.1544 1.5222 1.5598 2.2166 2.3471 3.5559 1.3232 1.5557 3.4954 3.9458 2.5237 4.4741 2.9645 2.0293 3.0773 2.7321 1.8916 1.9621 1.2164 2.5633 2.6255 1.3383 3.4493 1.2664 2.9269 1.2720 1.2087 1.3041 1.2473 1.2113 1.5733 2.1148 1.8479 1.2758 1.3094 1.2980 1.2283 1.2342 1.0510 1.0509 1.0492 1.0497 1.0826 1.0616 1.0646 1.0475 1.0503 1.3476 5.5128 1.0682 1.0828 1.0355 1.0351 1.0354 1.0358 1.0856 1.0844 1.0861 1.0957 1.0999 1.1000 1.1002 1.0995 1.1007 1.0995 1.1006 1.1004 1.0446 1.0650 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0022 0.0056 0.0054 0.0087 0.0095 0.0149 0.0170 0.0290 0.0485 0.0379 0.0227 0.0557 0.0218 0.0379 0.0359 0.0756 0.1998 0.1867 0.1960 0.1569 0.1874 0.2536 0.2151 0.3277 0.4275 0.4131 0.4551 0.2375 0.2533 0.5664 0.3643 0.7868 0.6877 0.8295 0.3972 0.4620 1.5650 1.4715 1.9218 1.7326 1.1904 1.8872 1.4007 1.9510 2.4271 0.7571 0.7790 1.1596 1.2694 1.9681 0.7514 0.8881 2.0278 2.3027 1.5538 2.8514 1.9681 1.3614 2.1613 1.9758 1.4482 1.5116 0.9959 2.1655 2.2750 1.1782 3.1158 1.1652 2.7450 1.2294 1.1856 1.3049 1.2598 1.2697 1.6987 2.3085 2.0271 1.4205 1.4735 1.4658 1.3962 1.4119 1.3010 1.3043 1.3057 1.3102 1.3629 1.3480 1.3583 1.3420 1.3528 1.9359 8.7074 5.4681 5.6145 5.4770 5.4760 5.4939 5.5208 5.7948 5.8778 5.9427 6.0770 6.2055 6.2189 6.2284 6.2429 6.2648 6.2626 6.3183 6.3260 7.5272 7.7499 8.7251</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.4306 2.0649 0.2366 4.7736 4.0076 6.3316 0.1206 4.0114 11.6245 1.6047 0.2101 1.9582 0.1256 0.4510 1.5862 2.9751 0.8902 4.9858 15.7017 0.7536 2.6604 0.4343 12.2401 1.5637 4.4273 0.4610 7.3832 35.9866 131.0926 6.1777 106.0582 14.8035 20.5589 52.5677 90.8842 6.4899 11.3774 15.0524 2.9933 57.0723 48.0157 69.4299 38.9433 6.9233 0.7018 2.4073 1.1700 3.3767 5.2209 88.5568 4.9966 21.4119 111.5196 126.5019 36.5968 17.7829 32.9661 4.4261 11.2152 21.5564 70.2548 35.6991 23.3427 138.4497 108.5339 18.3204 45.3887 7.5444 53.8557 3.4988 0.1015 12.5537 0.1182 9.4401 6.3084 87.5122 24.3300 39.2066 41.2816 36.2653 37.4365 31.7421 1.4737 1.7368 1.6322 4.8339 4.7822 1.6760 3.4664 27.6329 5.4048 111.9485 302.5480 52.5808 21.6914 11.8547 8.5497 22.9241 9.6317 12.6342 8.2313 8.7155 43.3817 2.7713 16.1313 13.5597 31.6455 24.4086 26.6467 25.6132 4.1926 42.1259 8.9280 59.5381</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 8 8 7 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</array>
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                  <atom elementType="H"
                        id="a28"
                        x3="3.706419"
                        y3="-1.036575"
                        z3="-2.389043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.934278"
                        y3="2.05776"
                        z3="-2.020449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.969818"
                        y3="0.87612"
                        z3="-2.967829"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.215828"
                        y3="1.759006"
                        z3="-1.588715"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.821134"
                        y3="2.73971"
                        z3="-2.032243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.510274"
                        y3="3.508847"
                        z3="-1.079347"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.113437"
                        y3="2.283557"
                        z3="-2.332698"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.975322"
                        y3="1.867605"
                        z3="0.165023"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.010572"
                        y3="0.893776"
                        z3="1.314817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.693962"
                        y3="2.650308"
                        z3="1.145648"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.17934"
                        y3="0.556977"
                        z3="2.116014"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.283531"
                        y3="-2.703774"
                        z3="-0.000384"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.998346"
                        y3="-1.194326"
                        z3="-0.901684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO6/c1-11(2)16-6(5-14)7(17-11)8-9(10(13)15)19-12(3,4)18-8/h6-9,14H,5,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,14,10,8,9,11,19,12,13,7,5,6,3,1,2,4/E:(1,2)(3,4)/CRV:10.3,15.1/rA:40OOOOOO1NCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s3;s2s4;s5s10;s12;s12;s13;s13;s6s7s11;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
