<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006521</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6156"
                        y3="0.3154"
                        z3="0.4102"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.3728"
                        y3="0.6318"
                        z3="-0.6118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9621"
                        y3="1.9093"
                        z3="-0.6341"/>
                  <atom elementType="O" id="a4" x3="1.7706" y3="1.2198" z3="1.1614"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.7987"
                        y3="2.6950"
                        z3="0.5756"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8810"
                        y3="0.5521"
                        z3="-0.2053"/>
                  <atom elementType="C" id="a7" x3="1.6360" y3="0.3947" z3="0.0051"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0458"
                        y3="-0.3486"
                        z3="-1.4359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9826"
                        y3="0.2708"
                        z3="0.8246"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7282"
                        y3="-1.0730"
                        z3="0.4420"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7348"
                        y3="0.7283"
                        z3="-1.0120"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1226"
                        y3="-1.8285"
                        z3="-1.0648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0636"
                        y3="-1.2090"
                        z3="1.1970"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1210"
                        y3="-1.4388"
                        z3="0.9534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1277"
                        y3="0.3667"
                        z3="-0.4997"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2212"
                        y3="-2.0910"
                        z3="-0.0384"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2021"
                        y3="-1.0950"
                        z3="-0.0673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2356"
                        y3="-0.2011"
                        z3="-2.1593"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9629"
                        y3="-0.0633"
                        z3="-1.9691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.9513"
                        y3="0.6080"
                        z3="0.4340"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8091"
                        y3="0.8333"
                        z3="1.7501"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0073"
                        y3="-1.3009"
                        z3="1.2368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4649"
                        y3="-1.7239"
                        z3="-0.4020"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5387"
                        y3="0.2036"
                        z3="-1.9560"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7085"
                        y3="1.8002"
                        z3="-1.2448"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1581"
                        y3="-2.1610"
                        z3="-0.6632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3134"
                        y3="-2.4231"
                        z3="-1.9654"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9093"
                        y3="-1.3717"
                        z3="1.8747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1586"
                        y3="-1.5031"
                        z3="1.7427"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1586"
                        y3="-2.5104"
                        z3="1.1803"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3222"
                        y3="-0.9088"
                        z3="1.8924"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3896"
                        y3="1.0127"
                        z3="0.3471"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.8685"
                        y3="0.5565"
                        z3="-1.2846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.1999"
                        y3="-1.9028"
                        z3="-0.4969"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.2051"
                        y3="-3.1461"
                        z3="0.2572"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1904"
                        y3="-1.3042"
                        z3="0.3574"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.0896"
                        y3="-1.7405"
                        z3="-0.9472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.3030"
                        y3="0.7929"
                        z3="1.8986"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.7227"
                        y3="2.9944"
                        z3="0.6259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</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/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/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-4775.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=000006521.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006521</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 6 7 5 6 7 38 39 8 9 10 11 12 18 19 13 20 21 14 22 23 15 24 25 16 26 27 16 28 29 17 30 31 17 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4565 1.4269 1.4256 1.4517 1.4256 1.4269 0.9718 0.9726 1.5339 1.5341 1.5341 1.534 1.5277 1.0961 1.0985 1.5281 1.0976 1.0968 1.5281 1.097 1.0979 1.5275 1.0977 1.0972 1.5262 1.0964 1.0959 1.5261 1.0959 1.097 1.526 1.096 1.0969 1.5261 1.0968 1.0958 1.097 1.0958 1.0958 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">2 1 5 7 3 1 1 1 3 3 8 2 2 2 4 4 10 6 6 6 12 12 18 6 6 6 13 13 20 7 7 7 14 14 22 7 7 7 15 15 24 8 8 8 16 16 26 9 9 9 16 16 28 10 10 10 17 17 30 11 11 11 17 17 32 12 12 12 13 13 34 14 14 14 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">6 7 6 38 39 3 8 9 8 9 9 4 10 11 10 11 11 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 17 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">105.2532 105.1605 104.9637 108.3814 95.8988 109.7615 110.1167 108.4697 108.1554 109.6118 110.7191 109.7598 109.6087 108.156 108.4677 110.12 110.7219 112.294 111.7799 109.0624 109.1376 109.119 105.1767 112.2873 109.787 111.0298 109.7223 107.4205 106.3998 112.2775 111.4448 109.503 107.8645 109.5077 106.0345 112.2913 109.7728 109.6314 109.7655 108.9218 106.274 111.4799 109.7879 109.5558 109.556 109.5129 106.8355 111.5846 109.5961 109.7025 109.5793 109.4483 106.8116 111.5877 109.5479 109.7558 109.5384 109.4986 106.7931 111.4816 109.7091 109.5853 109.4952 109.6253 106.8315 111.7571 109.3656 109.6597 109.3485 109.6683 106.919 111.7618 109.675 109.3446 109.6709 109.3479 106.9176</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="122">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">6 2 2 2 1 1 1 6 5 5 5 38 38 38 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 2 2 2 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 6 6 6 7 7 7 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">7 3 8 9 4 10 11 39 1 8 9 2 10 11 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 17 32 33 17 32 33 17 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 15 36 37 15 36 37 15 36 37 14 36 37 14 36 37 14 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">179.9995 -58.9589 60.0009 -178.6956 -59.0326 59.9987 -179.1958 -108.5056 -59.8408 179.9994 59.196 81.524 -38.2067 -159.5145 66.1445 -56.9065 -172.7774 -173.9184 63.0306 -52.8403 -53.8065 -176.8574 67.2716 -67.2846 170.3681 52.995 172.8851 50.5378 -66.8352 53.6475 -68.6998 173.9271 172.8838 -65.9791 51.018 -67.291 53.846 170.8431 53.6456 174.7827 -68.2202 -173.9198 -51.5247 64.86 66.1428 -171.462 -55.0773 -53.8096 68.5856 -175.0297 54.4883 -67.1034 175.8675 179.0125 57.4209 -59.6082 -66.5574 171.851 54.8219 -54.2368 -175.7961 67.2299 68.1472 -53.4122 -170.3861 -176.5859 61.8548 -55.1192 -54.2335 -175.7104 67.3352 -177.4052 61.1179 -55.8365 67.6296 -53.8473 -170.8016 54.4873 -66.975 176.0295 -67.912 170.6257 53.6301 176.1137 54.6514 -62.3442 -54.3145 66.9101 -176.1448 67.4116 -171.3638 -54.4187 -175.7188 -54.4941 62.451 54.218 -67.0165 176.0433 175.7871 54.5526 -62.3877 -67.396 171.3695 54.4293 54.2192 176.0664 -66.9935 175.7016 -62.4511 54.4889 -67.4984 54.3489 171.2889 -54.3159 -176.1655 66.8949 67.2705 -54.579 -171.5186 -175.8348 62.3156 -54.624</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9844 LenP2D= 31943.</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= 214 RedAO= T EigKep= 1.55D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 22 out of a maximum of 234</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="111">0.00407 0.00535 0.00553 0.00569 0.00583 0.00678 0.00681 0.01278 0.01410 0.01783 0.01935 0.01995 0.02097 0.02103 0.03729 0.03833 0.03964 0.04002 0.04125 0.04222 0.04272 0.04821 0.04856 0.04876 0.04882 0.04935 0.05003 0.05413 0.05547 0.05571 0.05629 0.05900 0.06044 0.06189 0.06285 0.07127 0.07536 0.07706 0.07863 0.07926 0.07997 0.08078 0.08093 0.08109 0.08124 0.08165 0.08188 0.08221 0.08421 0.08694 0.09013 0.09426 0.10794 0.11912 0.11951 0.12031 0.12079 0.12132 0.14341 0.15114 0.15538 0.16107 0.17118 0.18027 0.18667 0.20605 0.21423 0.21944 0.25162 0.27710 0.27775 0.27930 0.28194 0.28350 0.28674 0.29106 0.29361 0.29521 0.29648 0.29763 0.30170 0.31086 0.32931 0.33534 0.33882 0.33934 0.33974 0.33999 0.34011 0.34020 0.34029 0.34036 0.34043 0.34067 0.34094 0.34127 0.34132 0.34142 0.34145 0.34151 0.34171 0.34371 0.35418 0.36809 0.37979 0.41041 0.43740 0.46536 0.52904 0.54432 0.88645</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.82706879D-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">0.00155131 0.00000213 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000173 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="239">2.92670 2.75287 2.83838 2.93836 2.78705 2.71811 1.89532 1.88453 2.91938 2.92197 2.91891 2.91468 2.92671 2.08245 2.09004 2.92445 2.09190 2.08505 2.92418 2.08682 2.09210 2.92703 2.08994 2.08595 2.92275 2.09090 2.09075 2.92399 2.09141 2.09021 2.92459 2.09203 2.09293 2.92378 2.09050 2.09181 2.09781 2.09122 2.09226 2.09829 1.93044 1.86708 1.87574 1.92981 1.70496 1.95036 1.98943 1.80226 1.77875 1.96931 1.98060 1.94417 1.93044 1.78170 1.96186 1.87547 1.96197 1.91947 1.89585 1.89133 1.93913 1.92308 1.89400 1.94847 1.85787 1.90544 1.92608 1.94321 1.87955 1.92794 1.90880 1.88991 1.93862 1.92155 1.87564 1.92243 1.89498 1.89184 1.92464 1.93560 1.89340 1.94954 1.90007 1.89668 1.91428 1.92868 1.87273 1.94712 1.90436 1.90147 1.92751 1.90911 1.87258 1.94201 1.91168 1.90106 1.92848 1.90507 1.87408 1.94569 1.89397 1.90495 1.91143 1.92916 1.87702 1.93786 1.90885 1.92016 1.91051 1.91870 1.86634 1.93616 1.92261 1.90779 1.91991 1.90962 1.86636 2.13957 -1.18542 0.81968 2.97631 -1.26186 0.93339 3.02440 -2.71013 -0.95838 -3.08951 1.06349 0.99143 -1.18632 2.92930 1.12177 -1.00385 -3.05831 -3.05736 1.10021 -0.95425 -0.93495 -3.06057 1.16815 -1.24641 2.93390 0.90961 2.92815 0.82528 -1.19901 0.91603 -1.18684 3.07206 2.95277 -1.19158 0.84733 -1.14513 0.99370 3.03260 0.97372 3.11256 -1.13172 -3.04127 -0.93220 1.12135 1.19497 -2.97914 -0.92559 -0.97253 1.13655 -3.09308 0.97114 -1.14536 3.10342 3.07078 0.95428 -1.08013 -1.11269 3.05399 1.01959 -0.91547 -3.04996 1.19395 1.14699 -0.98749 -3.02677 -3.04997 1.09874 -0.94055 -0.96520 -3.10252 1.13570 -3.08649 1.05937 -0.98559 1.12124 -1.01608 -3.06104 0.96901 -1.13745 3.10503 -1.12219 3.05454 1.01383 3.06330 0.95685 -1.08386 -0.99898 1.11118 -3.12697 1.10926 -3.06376 -1.01873 -3.11277 -1.00262 1.04241 0.96223 -1.14695 3.09108 3.08335 0.97417 -1.07099 -1.14273 3.03128 0.98612 0.97561 3.10568 -1.13165 3.10322 -1.04991 0.99595 -1.12291 1.00715 3.05300 -0.97961 -3.11124 1.12657 1.11659 -1.01505 -3.06042 -3.10164 1.04991 -0.99546</array>
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                     </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">0.000233 0.000031 0.009779 0.001551</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">-5.824901e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 6 7 5 6 7 38 39 8 9 10 11 12 18 19 13 20 21 14 22 23 15 24 25 16 26 27 16 28 29 17 30 31 17 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5487 1.4568 1.502 1.5549 1.4748 1.4384 1.003 0.9972 1.5449 1.5462 1.5446 1.5424 1.5487 1.102 1.106 1.5476 1.107 1.1034 1.5474 1.1043 1.1071 1.5489 1.1059 1.1038 1.5467 1.1065 1.1064 1.5473 1.1067 1.1061 1.5476 1.1071 1.1075 1.5472 1.1062 1.1069 1.1101 1.1066 1.1072 1.1104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-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|-DE/DX =    0.0|-DE/DX =    0.0|-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">2 1 5 7 3 1 1 1 3 3 8 2 2 2 4 4 10 6 6 6 12 12 18 6 6 6 13 13 20 7 7 7 14 14 22 7 7 7 15 15 24 8 8 8 16 16 26 9 9 9 16 16 28 10 10 10 17 17 30 11 11 11 17 17 32 12 12 12 13 13 34 14 14 14 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">6 7 6 38 39 3 8 9 8 9 9 4 10 11 10 11 11 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 17 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.6059 106.9756 107.4722 110.57 97.6871 111.7474 113.9858 103.2618 101.9148 112.8334 113.4799 111.3927 110.6063 102.084 112.4062 107.4565 112.4128 109.9773 108.624 108.3655 111.1041 110.1846 108.5181 111.6392 106.4481 109.1739 110.3562 111.3376 107.6906 110.463 109.3661 108.2841 111.0747 110.0966 107.4662 110.1473 108.5743 108.3946 110.2738 110.9014 108.484 111.7007 108.8658 108.6717 109.6801 110.5054 107.2992 111.5617 109.1118 108.9464 110.4384 109.3837 107.2912 111.2687 109.531 108.9226 110.4935 109.1526 107.3766 111.4797 108.5163 109.1459 109.5169 110.5327 107.5454 111.0312 109.3693 110.0171 109.4643 109.9333 106.9333 110.9338 110.1577 109.3082 110.0029 109.4134 106.9347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">6 2 2 2 1 1 1 6 5 5 5 38 38 38 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 2 2 2 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">2 6 6 6 7 7 7 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">7 3 8 9 4 10 11 39 1 8 9 2 10 11 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 17 32 33 17 32 33 17 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 15 36 37 15 36 37 15 36 37 14 36 37 14 36 37 14 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">122.5885 -67.9193 46.964 170.53 -72.2994 53.4791 173.2853 -155.2791 -54.9113 -177.0159 60.9336 56.8048 -67.9712 167.8363 64.2726 -57.5166 -175.2283 -175.1737 63.0371 -54.6746 -53.5688 -175.358 66.9303 -71.4142 168.1002 52.1169 167.7707 47.2852 -68.6981 52.4849 -68.0007 176.016 169.1814 -68.2723 48.5483 -65.6114 56.935 173.7555 55.7903 178.3366 -64.8428 -174.2522 -53.4109 64.2488 68.4668 -170.692 -53.0322 -55.7216 65.1196 -177.2206 55.6421 -65.6245 177.8129 175.9426 54.6759 -61.8867 -63.7527 174.9807 58.418 -52.4528 -174.7496 68.4081 65.7178 -56.579 -173.4213 -174.7503 62.953 -53.8893 -55.3018 -177.7615 65.0708 -176.8426 60.6977 -56.47 64.2426 -58.2171 -175.3848 55.52 -65.171 177.905 -64.2968 175.0122 58.0882 175.5143 54.8233 -62.1007 -57.2371 63.6661 -179.1624 63.5562 -175.5407 -58.3691 -178.3488 -57.4456 59.7259 55.1319 -65.7153 177.106 176.6628 55.8156 -61.3631 -65.4734 173.6795 56.5007 55.8986 177.9422 -64.8389 177.8012 -60.1551 57.0638 -64.3383 57.7054 174.9243 -56.1273 -178.2611 64.548 63.9759 -58.158 -175.3489 -177.711 60.1552</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6156"
                                 y3="0.3154"
                                 z3="0.4102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.3728"
                                 y3="0.6318"
                                 z3="-0.6118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.9621"
                                 y3="1.9093"
                                 z3="-0.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.7706" y3="1.2198" z3="1.1614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.7987"
                                 y3="2.6950"
                                 z3="0.5756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8810"
                                 y3="0.5521"
                                 z3="-0.2053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.6360" y3="0.3947" z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0458"
                                 y3="-0.3486"
                                 z3="-1.4359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9826"
                                 y3="0.2708"
                                 z3="0.8246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7282"
                                 y3="-1.0730"
                                 z3="0.4420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7348"
                                 y3="0.7283"
                                 z3="-1.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1226"
                                 y3="-1.8285"
                                 z3="-1.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0636"
                                 y3="-1.2090"
                                 z3="1.1970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1210"
                                 y3="-1.4388"
                                 z3="0.9534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1277"
                                 y3="0.3667"
                                 z3="-0.4997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2212"
                                 y3="-2.0910"
                                 z3="-0.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2021"
                                 y3="-1.0950"
                                 z3="-0.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2356"
                                 y3="-0.2011"
                                 z3="-2.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.9629"
                                 y3="-0.0633"
                                 z3="-1.9691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.9513"
                                 y3="0.6080"
                                 z3="0.4340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8091"
                                 y3="0.8333"
                                 z3="1.7501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.0073"
                                 y3="-1.3009"
                                 z3="1.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.4649"
                                 y3="-1.7239"
                                 z3="-0.4020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.5387"
                                 y3="0.2036"
                                 z3="-1.9560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7085"
                                 y3="1.8002"
                                 z3="-1.2448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.1581"
                                 y3="-2.1610"
                                 z3="-0.6632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3134"
                                 y3="-2.4231"
                                 z3="-1.9654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9093"
                                 y3="-1.3717"
                                 z3="1.8747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.1586"
                                 y3="-1.5031"
                                 z3="1.7427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1586"
                                 y3="-2.5104"
                                 z3="1.1803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.3222"
                                 y3="-0.9088"
                                 z3="1.8924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3896"
                                 y3="1.0127"
                                 z3="0.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.8685"
                                 y3="0.5565"
                                 z3="-1.2846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.1999"
                                 y3="-1.9028"
                                 z3="-0.4969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.2051"
                                 y3="-3.1461"
                                 z3="0.2572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.1904"
                                 y3="-1.3042"
                                 z3="0.3574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.0896"
                                 y3="-1.7405"
                                 z3="-0.9472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.3030"
                                 y3="0.7929"
                                 z3="1.8986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.7227"
                                 y3="2.9944"
                                 z3="0.6259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.456546 0.000000 2.333269 2.661628 0.000000 2.660111 2.333201 4.199081 0.000000 2.662626 3.222131 1.451688 3.906313 0.000000 1.426921 2.291552 1.425636 3.955739 2.282235 0.000000 2.289126 1.425642 3.955871 1.426863 4.173010 3.526802 0.000000 2.427850 2.736777 2.397499 4.875526 3.656596 1.533883 4.023012 0.000000 2.403415 3.667734 2.419485 4.858698 2.709311 1.534062 4.692377 2.524106 0.000000 2.724347 2.419493 4.865225 2.403386 5.162819 4.010769 1.534121 4.277188 4.913636 0.000000 3.663102 2.397606 4.857822 2.427946 5.190473 4.689075 1.533996 4.918693 6.022547 2.524290 0.000000 3.007155 3.533455 3.765954 5.422647 4.822642 2.542512 4.496040 1.527651 2.952371 4.203556 5.489476 0.000000 2.989240 4.297575 3.780215 5.410160 4.150581 2.542924 5.106733 2.950994 1.528087 4.852821 6.500327 2.526856 0.000000 4.163468 3.780190 6.290297 2.989147 6.436962 5.506929 2.542876 5.795957 6.339815 1.528146 2.950978 5.632081 6.193660 0.000000 4.830056 3.765915 6.283577 3.007150 6.457513 6.018764 2.542474 6.284921 7.233210 2.952480 1.527539 6.648646 7.554894 2.526811 0.000000 3.575074 4.545246 4.235870 6.108927 5.030537 2.968159 5.456463 2.523991 2.525826 5.075792 6.661102 1.526213 1.526098 6.452328 7.762694 0.000000 5.042566 4.235783 6.880730 3.574940 7.126501 6.303657 2.968049 6.439444 7.367551 2.525876 2.523856 6.444754 7.375761 1.526042 1.526130 7.489875 0.000000 2.693233 2.382316 2.703299 4.699281 4.022953 2.191339 3.644954 1.096124 3.489750 4.038698 4.236055 2.152471 3.952492 5.495522 5.642841 3.465912 5.894413 0.000000 3.363674 3.667741 2.583598 5.818281 3.929259 2.158753 5.025645 1.098531 2.813676 5.370225 5.831505 2.154018 3.368525 6.888167 7.254009 2.811741 7.484549 1.743195 0.000000 3.348593 4.448832 2.605981 5.800306 3.001551 2.167480 5.607796 2.835937 1.097566 5.923052 6.841734 3.395155 2.161404 7.380826 8.136354 2.835632 8.344426 3.841207 2.683741 0.000000 2.622021 3.967828 2.749472 4.633530 2.422042 2.182666 4.795447 3.482831 1.096840 5.092367 6.194760 3.934479 2.131122 6.400254 7.307428 3.452548 7.495212 4.339273 3.828837 1.757128 0.000000 2.435056 2.748680 4.756363 2.634813 4.927275 3.722303 2.188015 4.167928 4.308068 1.096970 3.486977 3.920714 4.072132 2.137068 3.941220 4.486714 3.456851 4.215881 5.250899 5.373649 4.402635 0.000000 3.024383 2.604999 4.999834 3.347095 5.579737 4.051409 2.164133 3.909656 5.026294 1.097877 2.828079 3.649712 4.830035 2.158948 3.386836 4.714499 2.828392 3.563667 4.981848 5.955827 5.425669 1.753280 0.000000 3.944745 2.584831 4.991396 3.367614 5.606167 4.766566 2.167325 4.646834 6.182314 2.834964 1.097680 5.162498 6.581992 3.391336 2.161558 6.489902 2.832040 3.801375 5.508086 6.927896 6.536870 3.847425 2.698744 0.000000 3.999162 2.687255 4.711620 2.646945 4.942608 4.868452 2.165164 5.220846 6.245807 3.472976 1.097204 6.044782 6.952324 3.936161 2.150401 7.194316 3.464034 4.516352 6.013487 6.970843 6.352026 4.320792 3.830944 1.756066 0.000000 2.753008 3.185283 4.149049 4.830762 5.052299 2.844849 3.845156 2.160988 3.384671 3.276574 4.860492 1.096403 2.827999 4.630946 5.861372 2.156770 5.497563 2.466887 3.059906 4.083280 4.185170 3.006448 2.671968 4.574822 5.565964 0.000000 4.003172 4.287227 4.545928 6.302908 5.737294 3.483782 5.236471 2.157668 3.935610 4.894167 6.026991 1.095917 3.469526 6.246675 7.170706 2.155857 6.915083 2.477203 2.447554 4.198500 4.965360 4.747680 4.148331 5.517474 6.601137 1.760437 0.000000 3.979890 5.341636 4.566249 6.283783 4.762388 3.484452 6.112767 3.934392 2.158539 5.824368 7.542354 3.470104 1.095882 7.090727 8.558807 2.156577 8.345222 4.979170 4.169218 2.448794 2.467385 4.958315 5.847173 7.663716 7.974177 3.825315 4.289371 0.000000 2.731913 4.063183 4.163204 4.815673 4.372150 2.845279 4.584745 3.383651 2.160695 4.121167 6.042589 2.826524 1.096954 5.338661 6.931239 2.155705 6.625794 4.215772 4.061697 3.063203 2.425277 3.212436 4.216425 6.217542 6.597394 2.687413 3.823659 1.760580 0.000000 4.777320 4.565712 7.003382 3.980112 7.213645 6.057752 3.484108 6.213184 6.750995 2.158066 3.933823 5.778974 6.356862 1.096004 3.469764 6.508685 2.156097 5.982875 7.306147 7.799491 6.864288 2.468638 2.447626 4.193620 4.966384 4.706854 6.312356 7.192638 5.440916 0.000000 4.381992 4.164544 6.499901 2.733635 6.398824 5.797229 2.846802 6.340886 6.502473 2.161356 3.385362 6.263923 6.430563 1.096860 2.828051 6.923992 2.156228 6.139271 7.424859 7.571751 6.375579 2.437687 3.062388 4.081849 4.190147 5.307748 6.995407 7.246322 5.514959 1.760390 0.000000 5.053933 4.147199 6.489279 2.750479 6.416962 6.311713 2.842745 6.815174 7.424807 3.382632 2.160185 7.243937 7.823584 2.826092 1.096803 8.228356 2.156220 6.276801 7.783432 8.351164 7.336339 4.193360 4.074801 3.063453 2.445485 6.470707 7.879250 8.768732 7.152333 3.823848 2.686905 0.000000 5.745070 4.546389 6.993591 4.002483 7.244659 6.835251 3.484044 6.974930 8.134502 3.936737 2.157893 7.389994 8.496678 3.470392 1.095845 8.602646 2.157165 6.212817 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9.225578 7.481071 2.502058 2.450048 2.451410 2.502396 9.448062 8.595758 0.000000 5.311136 4.422093 7.074047 4.311303 7.527593 6.438517 3.389116 6.310257 7.563109 2.819866 2.816852 6.213936 7.486545 2.154412 2.154530 7.375403 1.097064 5.674213 7.320863 8.489949 7.841679 3.803114 2.680778 2.683746 3.812159 5.272175 6.519285 8.490084 6.806756 2.446582 3.056788 3.057012 2.448823 8.303308 7.525885 1.761845 0.000000 2.474746 2.682039 4.280397 0.971780 3.871544 3.823903 1.963363 4.861725 4.448869 2.405008 3.244352 5.233375 4.854590 3.029688 3.729936 5.704142 3.979159 4.888668 5.821519 5.457739 4.114979 2.215720 3.413686 4.090498 3.587624 4.620104 6.192859 5.643947 4.156753 3.856293 2.640642 3.461584 4.785545 6.579295 6.207486 4.678141 4.720364 0.000000 3.415178 4.086062 1.828539 4.860629 0.972598 2.713703 5.112934 3.985582 2.743178 6.032253 6.132066 5.145770 4.255695 7.342299 7.422921 5.152775 8.071962 4.492218 4.017617 2.690946 2.437549 5.721512 6.391786 6.491310 5.867160 5.539666 6.019275 4.693650 4.668293 8.074644 7.306149 7.388483 8.198761 5.236923 6.170445 9.009284 8.444013 4.761578 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8130111 0.2881219 0.2499205</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.00004 -9.99257 -9.89949 -9.89214 -9.89053 -9.88986 -9.88789 -9.88780 -9.88576 -9.88440 -9.88176 -9.88087 -1.06217 -1.03082 -0.94234 -0.86669 -0.81805 -0.75442 -0.74423 -0.68548 -0.67773 -0.66226 -0.64681 -0.56745 -0.56188 -0.54450 -0.53754 -0.50557 -0.49677 -0.48371 -0.45757 -0.45110 -0.44285 -0.42368 -0.41095 -0.40856 -0.39504 -0.39224 -0.38331 -0.37221 -0.36679 -0.35883 -0.34925 -0.34384 -0.34172 -0.32930 -0.32379 -0.32094 -0.30913 -0.30334 -0.29263 -0.28311 -0.27865 -0.27632 -0.27383 -0.27053 -0.26605 -0.25021 -0.24270 -0.22411 -0.21097 -0.18389</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.03246 -0.02520 0.05680 0.06371 0.08543 0.09741 0.10144 0.10267 0.10870 0.11659 0.12022 0.12937 0.12993 0.13867 0.14314 0.14492 0.15761 0.16187 0.16623 0.16899 0.17623 0.18240 0.18414 0.18645 0.19285 0.19358 0.20163 0.20475 0.20914 0.21251 0.21841 0.22113 0.22457 0.23308 0.23563 0.24266 0.24943 0.25110 0.25760 0.27045 0.28766 0.29700 0.29881 0.30429 0.30991 0.31769 0.31892 0.34001 0.35166 0.35178 0.35802 0.37185 0.38139 0.38632 0.39606 0.40752 0.42137 0.43005 0.44291 0.44401 0.45577 0.46784 0.48137 0.48328 0.48841 0.49738 0.51106 0.52163 0.52893 0.53369 0.56367 0.57160 0.58859 0.59687 0.65943 0.69761 0.70148 0.70872 0.71692 0.73017 0.76037 0.77482 0.78731 0.82428 0.84679 0.86072 0.86531 0.87643 0.89707 0.91184 0.94019 0.95025 0.95305 0.96458 0.96815 0.98535 0.98891 1.00197 1.02758 1.05677 1.06193 1.07701 1.09569 1.10339 1.10949 1.12449 1.13007 1.13813 1.15182 1.16790 1.17621 1.18973 1.19706 1.19870 1.22631 1.25399 1.26577 1.29747 1.32667 1.35656 1.38351 1.40311 1.43743 1.46966 1.47935 1.64442 1.78921 1.81860 1.85242 1.88407 22.44306 22.46151 22.57568 22.58394 22.61142 22.61426 22.64988 22.65952 22.68143 22.68924 22.69431 22.70472 41.43229 41.54944 41.56547 41.58338 41.61775</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-18.80746 -18.80639 -18.80276 -18.79835 -18.74754 -10.00004 -9.99257 -9.89949 -9.89214 -9.89053 -9.88986 -9.88789 -9.88780 -9.88576 -9.88440 -9.88176 -9.88087 -1.06217 -1.03082 -0.94234 -0.86669 -0.81805 -0.75442 -0.74423 -0.68548 -0.67773 -0.66226 -0.64681 -0.56745 -0.56188 -0.54450 -0.53754 -0.50557 -0.49677 -0.48371 -0.45757 -0.45110 -0.44285 -0.42368 -0.41095 -0.40856 -0.39504 -0.39224 -0.38331 -0.37221 -0.36679 -0.35883 -0.34925 -0.34384 -0.34172 -0.32930 -0.32379 -0.32094 -0.30913 -0.30334 -0.29263 -0.28311 -0.27865 -0.27632 -0.27383 -0.27053 -0.26605 -0.25021 -0.24270 -0.22411 -0.21097 -0.18389 -0.03246 -0.02520 0.05680 0.06371 0.08543 0.09741 0.10144 0.10267 0.10870 0.11659 0.12022 0.12937 0.12993 0.13867 0.14314 0.14492 0.15761 0.16187 0.16623 0.16899 0.17623 0.18240 0.18414 0.18645 0.19285 0.19358 0.20163 0.20475 0.20914 0.21251 0.21841 0.22113 0.22457 0.23308 0.23563 0.24266 0.24943 0.25110 0.25760 0.27045 0.28766 0.29700 0.29881 0.30429 0.30991 0.31769 0.31892 0.34001 0.35166 0.35178 0.35802 0.37185 0.38139 0.38632 0.39606 0.40752 0.42137 0.43005 0.44291 0.44401 0.45577 0.46784 0.48137 0.48328 0.48841 0.49738 0.51106 0.52163 0.52893 0.53369 0.56367 0.57160 0.58859 0.59687 0.65943 0.69761 0.70148 0.70872 0.71692 0.73017 0.76037 0.77482 0.78731 0.82428 0.84679 0.86072 0.86531 0.87643 0.89707 0.91184 0.94019 0.95025 0.95305 0.96458 0.96815 0.98535 0.98891 1.00197 1.02758 1.05677 1.06193 1.07701 1.09569 1.10339 1.10949 1.12449 1.13007 1.13813 1.15182 1.16790 1.17621 1.18973 1.19706 1.19870 1.22631 1.25399 1.26577 1.29747 1.32667 1.35656 1.38351 1.40311 1.43743 1.46966 1.47935 1.64442 1.78921 1.81860 1.85242 1.88407 22.44306 22.46151 22.57568 22.58394 22.61142 22.61426 22.64988 22.65952 22.68143 22.68924 22.69431 22.70472 41.43229 41.54944 41.56547 41.58338 41.61775</array>
                     <matrix cols="214"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.0903 17.9418 5.2539 -21.6195 24.9371 0.8796 -0.5187 5.1601 2.0634 -14.0229</array>
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                  </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"
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                                 z3="0.323663">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.430581"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 y3="1.641007"
                                 z3="0.037003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.568167"
                                 y3="1.402615"
                                 z3="0.233058">
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                           </atom>
                           <atom elementType="O"
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                                 x3="-0.919579"
                                 y3="1.955023"
                                 z3="1.439623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.811925"
                                 y3="0.197423"
                                 z3="-0.00417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.685737"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.231534"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.06911"
                                 y3="-0.878439"
                                 z3="1.066303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.708266"
                                 y3="-0.072974"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.79904"
                                 y3="-1.437835"
                                 z3="-1.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.367511"
                                 y3="-1.666271"
                                 z3="0.806614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.490659"
                                 y3="-0.530118"
                                 z3="1.568642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.126452"
                                 y3="0.27287"
                                 z3="-0.766091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.885333"
                                 y3="-1.834019"
                                 z3="-0.641796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.529548"
                                 y3="-0.627678"
                                 z3="0.425691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.488306"
                                 y3="0.264612"
                                 z3="-2.144057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.141384"
                                 y3="0.726676"
                                 z3="-1.628669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.678417"
                                 y3="0.496444"
                                 z3="1.001998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.393398"
                                 y3="-0.141235"
                                 z3="2.063709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.322222"
                                 y3="-0.753484"
                                 z3="1.870052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.030021"
                                 y3="-1.934914"
                                 z3="0.737686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.689558"
                                 y3="-1.100466"
                                 z3="-1.692755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.398486"
                                 y3="0.62603"
                                 z3="-2.080232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.934103"
                                 y3="-2.121993"
                                 z3="-1.579234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.187935"
                                 y3="-1.532748"
                                 z3="-2.700417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.170593"
                                 y3="-1.894753"
                                 z3="1.533045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.545922"
                                 y3="-2.384221"
                                 z3="0.988208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.765248"
                                 y3="-1.206657"
                                 z3="2.400785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.487055"
                                 y3="0.502415"
                                 z3="1.96925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.135708"
                                 y3="1.332464"
                                 z3="-0.448355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.851766"
                                 y3="0.166866"
                                 z3="-1.595548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.782188"
                                 y3="-1.196839"
                                 z3="-0.790126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.202224"
                                 y3="-2.880826"
                                 z3="-0.810306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.532369"
                                 y3="-0.339446"
                                 z3="0.795979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.601579"
                                 y3="-1.681704"
                                 z3="0.084001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.77891"
                                 y3="1.542203"
                                 z3="0.83598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.165674"
                                 y3="2.92077"
                                 z3="1.475359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.548744 0.000000 2.426808 2.996455 0.000000 2.987656 2.429192 3.096302 0.000000 2.807301 3.569214 1.554913 2.819546 0.000000 1.456758 2.471598 1.474842 3.596358 2.443354 0.000000 2.452139 1.502007 3.591350 1.438361 3.608039 3.504698 0.000000 2.517633 2.866517 2.345760 4.452219 3.751404 1.544872 4.210202 0.000000 2.355090 3.771446 2.517120 4.779911 2.938922 1.546240 4.693703 2.584757 0.000000 2.823918 2.504982 4.498502 2.479607 4.135232 4.167232 1.544623 5.132920 4.958111 0.000000 3.753847 2.367476 4.743375 2.403923 4.969155 4.705674 1.542383 5.023503 6.031988 2.565446 0.000000 3.052333 3.480574 3.747579 5.546033 4.970653 2.533796 4.958659 1.548749 2.985738 5.611924 5.686954 0.000000 2.964357 4.284843 3.869194 5.840201 4.416655 2.559409 5.408300 3.010101 1.547551 5.499542 6.620015 2.550295 0.000000 4.316534 3.862201 5.665107 3.035658 5.063870 5.578571 2.539990 6.565469 6.364519 1.547409 2.993166 7.132082 6.993284 0.000000 4.969457 3.772974 5.858066 2.969755 5.758233 5.987532 2.534527 6.479794 7.226288 2.985939 1.548920 7.190563 7.898933 2.549510 0.000000 3.600172 4.523967 4.262148 6.401706 5.242599 2.971926 5.892407 2.561677 2.559119 6.267865 6.854877 1.546655 1.547311 7.809703 8.285115 0.000000 5.172343 4.277041 6.465827 3.595688 6.114850 6.409356 2.968874 7.124015 7.414131 2.554803 2.558910 7.665004 7.974165 1.547625 1.547196 8.567672 0.000000 2.750294 2.466947 2.579162 4.035809 4.002961 2.165261 3.765789 1.101983 3.516903 4.926275 4.297066 2.200461 3.995770 6.261456 5.781381 3.522326 6.604116 0.000000 3.440289 3.864796 2.502606 5.109090 3.982420 2.164848 5.103230 1.106000 2.871170 6.081819 5.914102 2.191787 3.421685 7.469025 7.332900 2.843332 8.055921 1.792148 0.000000 3.301016 4.588039 2.632778 5.379504 3.151215 2.141397 5.503840 2.852103 1.106987 5.910034 6.807352 3.413058 2.193666 7.264335 8.005754 2.859359 8.304605 3.840311 2.694777 0.000000 2.512365 4.027637 2.838931 4.629121 2.637409 2.174609 4.635619 3.522978 1.103360 4.631660 6.102395 3.972257 2.203387 5.917639 7.119529 3.522945 7.130702 4.323100 3.866058 1.784695 0.000000 2.504048 2.815732 4.138902 2.718271 3.542168 3.773568 2.176367 4.985140 4.278426 1.104295 3.511788 5.475220 4.894658 2.200650 3.983259 5.881800 3.519793 5.004864 5.861374 5.227067 3.770701 0.000000 3.012638 2.642742 5.082236 3.406913 4.931984 4.456204 2.164369 5.240616 5.175725 1.107093 2.830955 5.418400 5.404652 2.190297 3.395685 6.074912 2.837929 5.051829 6.279102 6.210283 4.954014 1.782977 0.000000 3.925315 2.510128 5.307241 3.351371 5.672185 4.979878 2.165357 5.129833 6.244339 2.836662 1.105947 5.499008 6.576858 3.406431 2.193040 6.698642 2.845506 4.418332 6.110846 7.096684 6.392776 3.831918 2.652986 0.000000 4.066864 2.603883 4.561834 2.577562 5.016489 4.713947 2.161460 4.790306 6.174042 3.503227 1.103837 5.607399 6.843628 3.980428 2.199445 6.899806 3.520349 3.904081 5.559154 6.815107 6.381465 4.320434 3.825554 1.793223 0.000000 2.754945 2.982674 4.117033 5.288966 5.173473 2.806322 4.446201 2.175104 3.373651 4.956915 5.083030 1.106457 2.820393 6.470799 6.567107 2.183809 6.930475 2.492718 3.094331 4.069596 4.171977 4.937008 4.595367 4.736522 5.154993 0.000000 4.060441 4.224918 4.513597 6.312063 5.869405 3.486638 5.722372 2.172517 3.995479 6.500217 6.237162 1.106377 3.514164 7.989603 7.778311 2.194323 8.375634 2.535503 2.501161 4.250421 5.026380 6.468227 6.261737 5.978893 6.021050 1.782233 0.000000 3.946707 5.342315 4.669483 6.745070 5.039702 3.507641 6.381594 4.004508 2.177451 6.339135 7.653344 3.513264 1.106728 7.781920 8.878376 2.194309 8.861386 5.037717 4.234099 2.498413 2.552420 5.620239 6.251545 7.622227 7.909672 3.839246 4.361063 0.000000 2.688848 3.951767 4.263188 5.642349 4.655943 2.861547 4.992725 3.433160 2.174831 4.855100 6.173457 2.832043 1.106091 6.341523 7.393123 2.180288 7.311917 4.236266 4.108564 3.095313 2.492178 4.289463 4.604768 6.020451 6.551648 2.652328 3.839680 1.782129 0.000000 4.908859 4.669452 6.446202 4.041596 5.733032 6.233787 3.498532 7.299920 6.816195 2.182991 3.997568 7.726996 7.323173 1.107052 3.514053 8.257255 2.195533 7.100707 8.226532 7.763073 6.259206 2.540751 2.511427 4.233846 5.030536 7.011490 8.629910 8.012741 6.573651 0.000000 4.580754 4.232853 5.479748 2.739863 4.670011 5.662737 2.810606 6.751578 6.440306 2.175463 3.394352 7.517740 7.282855 1.107531 2.818441 8.162633 2.178641 6.459881 7.545297 7.230463 5.916328 2.504719 3.095201 4.076213 4.195065 6.990580 8.396616 8.035935 6.759579 1.784527 0.000000 5.213190 4.141082 5.677625 2.657351 5.432124 6.071241 2.798852 6.656700 7.312966 3.384245 2.170542 7.566721 8.177142 2.820209 1.106247 8.625610 2.182023 5.970365 7.397040 7.991434 7.149230 4.200226 4.064034 3.091769 2.485964 7.074940 8.180280 9.128829 7.779566 3.834315 2.637148 0.000000 5.870196 4.541579 6.733862 3.956374 6.761523 6.851145 3.490833 7.166264 8.153848 3.990149 2.179251 7.817627 8.757127 3.514328 1.106940 9.013883 2.195571 6.364505 8.012798 8.922997 8.122653 5.031412 4.221813 2.508132 2.542505 7.161505 8.291333 9.769407 8.240729 4.363228 3.831816 1.785331 0.000000 4.328164 5.261054 4.407604 6.937656 5.461296 3.374041 6.613501 2.831619 2.847427 7.105490 7.590385 2.182515 2.184321 8.628343 9.029091 1.110112 9.408006 3.849496 2.663700 2.701337 3.868460 6.673600 7.020338 7.526686 7.519926 3.096803 2.510715 2.501651 3.094064 9.123632 8.881553 9.275939 9.763271 0.000000 4.374717 5.215369 5.329013 7.261810 6.262856 3.979824 6.597107 3.519165 3.515844 6.845498 7.474179 2.188265 2.187766 8.388425 8.905874 1.106625 9.102099 4.363258 3.848268 3.868433 4.363160 6.498416 6.490909 7.172520 7.581564 2.512260 2.533499 2.542564 2.494916 8.751831 8.848573 9.349007 9.585393 1.781174 0.000000 6.197883 5.343824 7.357406 4.366527 6.877973 7.407235 3.973157 8.168201 8.383895 3.515360 3.517547 8.757566 8.998247 2.191334 2.188971 9.643343 1.107177 7.635351 9.069153 9.250932 8.028961 4.364676 3.849073 3.854157 4.361876 8.035379 9.470610 9.854426 8.335277 2.539719 2.503719 2.508847 2.537514 10.470957 10.188281 0.000000 5.357911 4.425705 6.958964 4.328606 6.748829 6.683706 3.381300 7.283058 7.650796 2.832588 2.836238 7.609314 8.001800 2.182763 2.183749 8.519253 1.110366 6.770457 8.287763 8.610772 7.431151 3.847825 2.665396 2.674047 3.855277 6.758354 8.273554 8.893600 7.238639 2.508507 3.093009 3.096070 2.510117 9.436857 8.929985 1.781836 0.000000 2.625855 2.620837 2.428922 1.002959 1.849235 3.037551 2.022014 4.138388 4.042471 2.752667 3.290258 5.287465 5.242897 3.490686 3.922228 5.944566 4.352471 3.956404 4.701945 4.581369 3.795368 2.575785 3.696658 4.126594 3.459291 5.159461 6.139812 6.065983 5.147279 4.350064 3.114403 3.600223 4.938829 6.408774 6.861861 5.112492 5.056862 0.000000 3.746782 4.389957 1.956297 3.364818 0.997249 3.165955 4.376221 4.281770 3.596335 5.006511 5.619994 5.617145 5.131885 5.796445 6.327881 5.872556 6.791821 4.501049 4.283979 3.523536 3.351020 4.454835 5.859547 6.408596 5.532748 5.945628 6.431211 5.676454 5.503211 6.496619 5.266902 5.859015 7.295481 5.930118 6.935663 7.480264 7.508652 2.467926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9174008 0.2565626 0.2431021</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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9764 LenP2D= 31505.</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= 214 RedAO= T EigKep= 1.80D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">-844.966118506281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.062563075271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096444568990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.349139397801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286576322530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.355636810564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006497412763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.366220631881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010583821318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367556412666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001335780785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367609221163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052808497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367616332167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007111004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891133070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274800903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891249668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891545649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891659106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891686795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891687403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891687507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.367891687543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-845.367891688</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.426134176697e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.809167647791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.706122952407e+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=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   939524096 MDV=   674738998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738998 LenY=   674692761</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.01855381e-01 -1.26406599e+00 2.68459237e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018456230 -0.014907302 0.041659251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015024821 0.015200198 -0.048131412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000589062 -0.003864377 -0.045098677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021159042 0.022028051 0.000096851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015426368 0.025351852 0.023283926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016449213 -0.021075580 -0.007823507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016099663 -0.020669022 0.012534985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456782 0.005671062 -0.016995172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004968433 -0.007064916 0.017555296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002585304 -0.013431050 0.002397278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006048939 0.012580520 -0.005316116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043601 -0.001405374 0.002781195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885480 -0.004270580 0.000289112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002564980 -0.001245063 0.000091029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001814770 -0.000746164 0.003509510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064827 -0.006022541 0.001157689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005228032 -0.002022045 0.001141051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005502702 0.004863680 0.001069023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006694292 0.002636967 -0.000520100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002499369 0.002121881 -0.008021199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003913603 0.005387032 0.001743982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007485004 0.002304343 0.002555674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836173 -0.001963764 -0.006433019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003843371 -0.004683731 -0.003249395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003666047 0.005641415 0.000378532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006492811 -0.001383861 0.002826341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010026 -0.002434227 -0.006582864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005144494 -0.000310574 0.005292923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005753350 -0.000905843 0.003295182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606212 -0.007080301 0.002348823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001479674 0.004021664 0.005995448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057282 0.004008206 0.004943296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003627217 0.002520833 -0.005731069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007356365 0.001367516 -0.003602954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001207077 -0.007337639 0.001675737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007024627 -0.002310261 0.001903075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001039338 -0.005102313 -0.006581121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010219400 -0.002700665 0.012129898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020292197 0.017231972 0.011431498</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048131412</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011154381</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">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">-845.409655844908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409716813792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060968884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409715605702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001208090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410042158439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326552738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410039806788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002351651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043130647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003323859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043195502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043205363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043207995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043208323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043208348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410043208334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-845.410043208</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.413163830529e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.767330346691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.686260487638e+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=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   939524096 MDV=   674738998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738998 LenY=   674692761</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=  23005 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">
                  <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="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-18.830407 -18.827897 -18.810515 -18.799113 -18.734565 -10.009536 -9.986894 -9.903582 -9.901256 -9.894889 -9.894543 -9.893255 -9.884562 -9.881178 -9.880826 -9.880671 -9.880479 -1.020146 -0.985416 -0.919028 -0.864842 -0.823202 -0.745059 -0.731175 -0.680169 -0.663715 -0.654943 -0.638866 -0.563763 -0.549787 -0.537247 -0.525119 -0.494385 -0.488885 -0.473922 -0.450945 -0.438281 -0.426539 -0.422749 -0.405927 -0.399556 -0.386440 -0.382333 -0.379702 -0.359691 -0.354804 -0.352622 -0.344310 -0.341724 -0.332546 -0.324850 -0.318277 -0.315745 -0.304822 -0.299215 -0.294289 -0.285606 -0.278478 -0.277767 -0.272821 -0.267870 -0.260239 -0.257236 -0.245352 -0.221379 -0.210924 -0.199371 -0.095423 -0.067831 0.036540 0.081399 0.089768 0.099117 0.108405 0.113712 0.117227 0.118707 0.121913 0.126096 0.126367 0.129401 0.136633 0.142296 0.144607 0.153550 0.154282 0.165651 0.171256 0.179307 0.182573 0.186960 0.189035 0.193773 0.203666 0.204973 0.208038 0.210989 0.215383 0.220176 0.223756 0.227774 0.228225 0.236752 0.239217 0.245680 0.249530 0.270350 0.290657 0.292934 0.305957 0.306981 0.312272 0.313155 0.323892 0.328100 0.340855 0.343716 0.358012 0.361485 0.370815 0.379860 0.398467 0.410476 0.412531 0.415845 0.429597 0.436865 0.447152 0.455211 0.469312 0.476071 0.480631 0.483187 0.495408 0.497280 0.511780 0.529044 0.550292 0.566070 0.605315 0.612765 0.659790 0.680219 0.700529 0.710454 0.730744 0.743949 0.774479 0.782531 0.796714 0.801896 0.834563 0.848307 0.862138 0.869418 0.887922 0.903714 0.935641 0.949310 0.951080 0.960610 0.975539 0.987809 0.993671 1.011612 1.021015 1.035938 1.061374 1.094161 1.112386 1.114671 1.121247 1.122516 1.128430 1.136441 1.148834 1.159500 1.167016 1.180474 1.188981 1.200524 1.211306 1.224767 1.233357 1.277572 1.280620 1.312708 1.380208 1.399587 1.415621 1.433933 1.460303 1.599900 1.721180 1.742905 1.817431 1.863903 22.428545 22.456549 22.569066 22.585175 22.604629 22.618518 22.641027 22.659826 22.667170 22.678261 22.681429 22.697499 41.400368 41.491205 41.533162 41.581157 41.603939</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.119332 29.117050 29.116697 29.116949 29.116734 15.960291 15.961879 15.956218 15.956017 15.958284 15.958283 15.958394 15.955999 15.958521 15.958570 15.956766 15.957741 2.476183 2.595546 2.493017 2.725013 2.888355 1.461900 1.443443 1.412447 1.434206 1.646672 1.685087 1.409030 1.500115 1.567862 1.616506 1.596738 1.424143 1.843771 1.466889 1.895977 1.515409 1.245907 1.182152 1.166397 1.147710 1.303737 1.352389 1.394272 1.505606 1.454027 1.463528 1.258422 1.389455 1.293811 1.780820 1.549277 1.508526 1.949412 1.464261 1.319804 1.476514 1.274900 1.715521 1.407565 1.477594 1.640379 2.243428 2.577779 2.304044 2.628916 3.364647 3.379468 1.516371 1.624030 1.756797 1.679016 1.311709 1.196479 1.624184 1.124360 1.485463 1.413507 1.668763 1.373554 1.269572 1.380413 1.193642 1.586388 1.364732 1.289048 1.404303 1.316834 1.520504 1.363256 1.623657 1.612041 1.304636 1.266504 1.483026 1.467414 1.203473 1.386415 1.450540 1.520092 1.353587 1.330940 1.409895 1.707039 1.332823 1.810739 1.532498 1.240945 1.307622 1.488774 1.416807 1.508012 1.522215 1.304608 1.740667 1.876079 1.874500 1.734527 1.410408 1.488370 1.707476 2.052744 2.044705 1.866480 2.684746 2.215071 2.848050 2.313364 2.439666 2.300047 2.290387 2.163815 2.357086 2.290381 2.437297 2.439682 1.939025 2.218771 2.100689 1.994267 2.368601 2.020328 1.728551 2.265317 1.636648 2.117425 2.539017 2.690262 2.428504 2.580431 2.638779 2.826303 2.943519 2.883527 2.934974 2.967171 2.828811 3.034512 2.911331 3.029454 2.999384 3.028434 3.029980 2.918553 2.997074 3.032361 2.946060 2.718678 2.712879 2.611971 2.720462 2.759579 2.797882 2.811890 2.773255 2.854365 2.929660 2.844543 2.799344 2.853752 2.796941 2.890786 2.915543 2.836142 2.850929 3.085421 2.927867 3.031709 3.008069 3.114747 2.983896 4.563553 4.942300 5.410985 5.347070 5.480434 57.419675 57.419084 57.410778 57.411042 57.412217 57.412480 57.382599 57.376633 57.375258 57.377716 57.383659 57.389430 105.851364 105.853124 105.837091 105.831636 105.840965</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.413163830529D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6746.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T12:34:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.208388 -0.177473 -0.205729 -0.420543 -0.310773 0.410917 0.320566 -0.518176 -0.541465 -0.530894 -0.494653 -0.392525 -0.411220 -0.383993 -0.390362 -0.400254 -0.406261 0.264157 0.212195 0.223231 0.248255 0.233954 0.216876 0.214412 0.243187 0.220196 0.206951 0.202514 0.219238 0.198445 0.209846 0.229789 0.202241 0.193140 0.211710 0.210449 0.193318 0.354253 0.352871</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="62">-10.00954 -9.98689 -9.90358 -9.90126 -9.89489 -9.89454 -9.89325 -9.88456 -9.88118 -9.88083 -9.88067 -9.88048 -1.02015 -0.98542 -0.91903 -0.86484 -0.82320 -0.74506 -0.73118 -0.68017 -0.66372 -0.65494 -0.63887 -0.56376 -0.54979 -0.53725 -0.52512 -0.49439 -0.48888 -0.47392 -0.45095 -0.43828 -0.42654 -0.42275 -0.40593 -0.39956 -0.38644 -0.38233 -0.37970 -0.35969 -0.35480 -0.35262 -0.34431 -0.34172 -0.33255 -0.32485 -0.31828 -0.31574 -0.30482 -0.29922 -0.29429 -0.28561 -0.27848 -0.27777 -0.27282 -0.26787 -0.26024 -0.25724 -0.24535 -0.22138 -0.21092 -0.19937</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.09542 -0.06783 0.03654 0.08140 0.08977 0.09912 0.10840 0.11371 0.11723 0.11871 0.12191 0.12610 0.12637 0.12940 0.13663 0.14230 0.14461 0.15355 0.15428 0.16565 0.17126 0.17931 0.18257 0.18696 0.18903 0.19377 0.20367 0.20497 0.20804 0.21099 0.21538 0.22018 0.22376 0.22777 0.22822 0.23675 0.23922 0.24568 0.24953 0.27035 0.29066 0.29293 0.30596 0.30698 0.31227 0.31316 0.32389 0.32810 0.34085 0.34372 0.35801 0.36148 0.37081 0.37986 0.39847 0.41048 0.41253 0.41585 0.42960 0.43686 0.44715 0.45521 0.46931 0.47607 0.48063 0.48319 0.49541 0.49728 0.51178 0.52904 0.55029 0.56607 0.60531 0.61276 0.65979 0.68022 0.70053 0.71045 0.73074 0.74395 0.77448 0.78253 0.79671 0.80190 0.83456 0.84831 0.86214 0.86942 0.88792 0.90371 0.93564 0.94931 0.95108 0.96061 0.97554 0.98781 0.99367 1.01161 1.02101 1.03594 1.06137 1.09416 1.11239 1.11467 1.12125 1.12252 1.12843 1.13644 1.14883 1.15950 1.16702 1.18047 1.18898 1.20052 1.21131 1.22477 1.23336 1.27757 1.28062 1.31271 1.38021 1.39959 1.41562 1.43393 1.46030 1.59990 1.72118 1.74290 1.81743 1.86390 22.42855 22.45655 22.56907 22.58518 22.60463 22.61852 22.64103 22.65983 22.66717 22.67826 22.68143 22.69750 41.40037 41.49120 41.53316 41.58116 41.60394</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="214">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                                dictRef="g:totaloccup"
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               <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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.10857542e-01 3.24485212e-03 3.46596318e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.612E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.87E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9988315,-0.9037069,-2.0951246,-2.9736908,-0.5202544,3.2546969</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H22O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9108575 0.0032449 0.3465963</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000083108 -0.000234756 0.000034567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000092356 0.000075667 0.000013423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039343 -0.000049131 0.000254798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000074924 0.000139459 0.000084471</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000041600 0.000041169 -0.000001087</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013017 -0.000018443 -0.000048168</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/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-KIMIK2151</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006521</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.64174"
                        y3="-0.60591"
                        z3="0.32366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.43058"
                        y3="-0.48569"
                        z3="-0.78732"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.51271"
                        y3="1.64101"
                        z3="0.0370"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.56817"
                        y3="1.40262"
                        z3="0.23306"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.91958"
                        y3="1.95502"
                        z3="1.43962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.81193"
                        y3="0.19742"
                        z3="-0.00417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.68574"
                        y3="0.01654"
                        z3="-0.13282"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31154"
                        y3="0.0165"
                        z3="-1.45479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84662"
                        y3="-0.23153"
                        z3="1.06179"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.06911"
                        y3="-0.87844"
                        z3="1.0663"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.70827"
                        y3="-0.07297"
                        z3="-1.28406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79904"
                        y3="-1.43784"
                        z3="-1.6690"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36751"
                        y3="-1.66627"
                        z3="0.80661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.49066"
                        y3="-0.53012"
                        z3="1.56864"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.12645"
                        y3="0.27287"
                        z3="-0.76609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.88533"
                        y3="-1.83402"
                        z3="-0.6418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.52955"
                        y3="-0.62768"
                        z3="0.42569"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.48831"
                        y3="0.26461"
                        z3="-2.14406"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.14138"
                        y3="0.72668"
                        z3="-1.62867"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.67842"
                        y3="0.49644"
                        z3="1.0020"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3934"
                        y3="-0.14124"
                        z3="2.06371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.32222"
                        y3="-0.75348"
                        z3="1.87005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.03002"
                        y3="-1.93491"
                        z3="0.73769"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.68956"
                        y3="-1.10047"
                        z3="-1.69276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.39849"
                        y3="0.62603"
                        z3="-2.08023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9341"
                        y3="-2.12199"
                        z3="-1.57923"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.18793"
                        y3="-1.53275"
                        z3="-2.70042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.17059"
                        y3="-1.89475"
                        z3="1.53305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.54592"
                        y3="-2.38422"
                        z3="0.98821"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.76525"
                        y3="-1.20666"
                        z3="2.40078"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.48706"
                        y3="0.50242"
                        z3="1.96925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.13571"
                        y3="1.33246"
                        z3="-0.44836"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.85177"
                        y3="0.16687"
                        z3="-1.59555"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.78219"
                        y3="-1.19684"
                        z3="-0.79013"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.20222"
                        y3="-2.88083"
                        z3="-0.81031"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.53237"
                        y3="-0.33945"
                        z3="0.79598"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.60158"
                        y3="-1.6817"
                        z3="0.0840"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.77891"
                        y3="1.5422"
                        z3="0.83598"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.16567"
                        y3="2.92077"
                        z3="1.47536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</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/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/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-21431.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=000006521-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000006521</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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">0.000576 0.000125 0.070563 0.027634</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.041626e-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">1394.3434031916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-0.641743"
                                 y3="-0.60591"
                                 z3="0.323663">
                              <property dictRef="g:atomicType">
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                                 y3="-0.878439"
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                                 x3="-3.367511"
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                                 y3="0.27287"
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                                 id="a32"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.851766"
                                 y3="0.166866"
                                 z3="-1.595548">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.782188"
                                 y3="-1.196839"
                                 z3="-0.790126">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.202224"
                                 y3="-2.880826"
                                 z3="-0.810306">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.532369"
                                 y3="-0.339446"
                                 z3="0.795979">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-1.681704"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.77891"
                                 y3="1.542203"
                                 z3="0.83598">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.165674"
                                 y3="2.92077"
                                 z3="1.475359">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.754944 2.982673 4.117033 5.288966 5.173472 2.806322 4.446200 2.175105 3.373650 4.956915 5.083030 1.106457 2.820392 6.470798 6.567107 2.183808 6.930475 2.492718 3.094331 4.069595 4.171976 4.937008 4.595367 4.736523 5.154993 0.000000 4.060441 4.224918 4.513597 6.312063 5.869405 3.486638 5.722372 2.172516 3.995479 6.500217 6.237162 1.106376 3.514163 7.989603 7.778312 2.194322 8.375634 2.535504 2.501161 4.250420 5.026380 6.468227 6.261737 5.978894 6.021051 1.782233 0.000000 3.946708 5.342315 4.669483 6.745070 5.039702 3.507641 6.381595 4.004508 2.177451 6.339135 7.653344 3.513264 1.106728 7.781920 8.878377 2.194310 8.861386 5.037718 4.234099 2.498414 2.552421 5.620239 6.251546 7.622227 7.909672 3.839246 4.361062 0.000000 2.688849 3.951768 4.263188 5.642349 4.655943 2.861547 4.992725 3.433161 2.174832 4.855100 6.173457 2.832043 1.106091 6.341523 7.393123 2.180288 7.311918 4.236266 4.108564 3.095314 2.492178 4.289463 4.604768 6.020452 6.551649 2.652328 3.839680 1.782129 0.000000 4.908860 4.669453 6.446202 4.041597 5.733032 6.233788 3.498532 7.299921 6.816195 2.182992 3.997568 7.726996 7.323174 1.107053 3.514054 8.257256 2.195534 7.100708 8.226533 7.763073 6.259206 2.540752 2.511428 4.233846 5.030536 7.011490 8.629910 8.012741 6.573652 0.000000 4.580755 4.232854 5.479748 2.739864 4.670010 5.662737 2.810606 6.751579 6.440307 2.175463 3.394353 7.517741 7.282856 1.107531 2.818441 8.162634 2.178641 6.459881 7.545298 7.230463 5.916328 2.504720 3.095201 4.076213 4.195065 6.990580 8.396617 8.035936 6.759580 1.784528 0.000000 5.213189 4.141082 5.677624 2.657350 5.432124 6.071240 2.798851 6.656700 7.312966 3.384244 2.170542 7.566721 8.177142 2.820209 1.106246 8.625609 2.182023 5.970364 7.397039 7.991433 7.149229 4.200225 4.064034 3.091768 2.485963 7.074939 8.180279 9.128829 7.779566 3.834315 2.637147 0.000000 5.870195 4.541580 6.733862 3.956374 6.761523 6.851146 3.490833 7.166265 8.153849 3.990149 2.179252 7.817627 8.757128 3.514327 1.106940 9.013883 2.195571 6.364505 8.012798 8.922998 8.122653 5.031412 4.221813 2.508131 2.542505 7.161505 8.291334 9.769408 8.240730 4.363229 3.831816 1.785332 0.000000 4.328164 5.261055 4.407605 6.937656 5.461297 3.374041 6.613502 2.831619 2.847427 7.105490 7.590385 2.182516 2.184320 8.628343 9.029091 1.110112 9.408006 3.849497 2.663701 2.701338 3.868461 6.673600 7.020339 7.526687 7.519927 3.096803 2.510715 2.501651 3.094064 9.123633 8.881554 9.275939 9.763271 0.000000 4.374718 5.215369 5.329013 7.261810 6.262857 3.979824 6.597107 3.519165 3.515844 6.845498 7.474179 2.188265 2.187766 8.388425 8.905874 1.106626 9.102099 4.363258 3.848268 3.868433 4.363161 6.498416 6.490910 7.172521 7.581565 2.512260 2.533499 2.542565 2.494916 8.751832 8.848574 9.349007 9.585393 1.781173 0.000000 6.197882 5.343824 7.357405 4.366527 6.877972 7.407234 3.973156 8.168201 8.383895 3.515359 3.517547 8.757566 8.998247 2.191334 2.188971 9.643343 1.107177 7.635350 9.069152 9.250932 8.028961 4.364676 3.849072 3.854157 4.361875 8.035379 9.470610 9.854426 8.335277 2.539719 2.503718 2.508847 2.537513 10.470957 10.188281 0.000000 5.357910 4.425705 6.958963 4.328606 6.748828 6.683706 3.381300 7.283058 7.650795 2.832587 2.836238 7.609313 8.001800 2.182763 2.183749 8.519252 1.110365 6.770457 8.287763 8.610771 7.431150 3.847824 2.665395 2.674046 3.855277 6.758354 8.273554 8.893600 7.238639 2.508507 3.093009 3.096070 2.510117 9.436857 8.929985 1.781836 0.000000 2.625855 2.620837 2.428921 1.002959 1.849235 3.037550 2.022015 4.138388 4.042471 2.752666 3.290257 5.287464 5.242898 3.490686 3.922228 5.944566 4.352471 3.956403 4.701945 4.581369 3.795368 2.575786 3.696658 4.126594 3.459291 5.159460 6.139812 6.065983 5.147280 4.350064 3.114404 3.600222 4.938829 6.408774 6.861861 5.112492 5.056861 0.000000 3.746783 4.389957 1.956297 3.364817 0.997250 3.165954 4.376221 4.281770 3.596335 5.006510 5.619993 5.617145 5.131886 5.796444 6.327880 5.872556 6.791822 4.501049 4.283978 3.523536 3.351020 4.454835 5.859547 6.408596 5.532748 5.945627 6.431210 5.676454 5.503211 6.496619 5.266902 5.859014 7.295481 5.930118 6.935663 7.480264 7.508652 2.467926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22O5</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="-0.692131"
                                 y3="-0.128762"
                                 z3="0.498133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.319978"
                                 y3="-0.786531"
                                 z3="-0.472219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.362502"
                                 y3="1.628032"
                                 z3="-1.036035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.688315"
                                 y3="1.205489"
                                 z3="-0.718147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.661431"
                                 y3="2.621023"
                                 z3="-0.066384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.79846"
                                 y3="0.465353"
                                 z3="-0.240249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.653014"
                                 y3="-0.142716"
                                 z3="-0.218168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.396839"
                                 y3="-0.457427"
                                 z3="-1.325169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.804925"
                                 y3="0.84245"
                                 z3="0.871365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.019672"
                                 y3="-0.224837"
                                 z3="1.280057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.593495"
                                 y3="-0.988352"
                                 z3="-1.10097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.03105"
                                 y3="-1.707129"
                                 z3="-0.66589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.472868"
                                 y3="-0.411112"
                                 z3="1.485654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.494661"
                                 y3="0.188372"
                                 z3="1.499466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.065822"
                                 y3="-0.567823"
                                 z3="-0.867377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.087971"
                                 y3="-1.319909"
                                 z3="0.394827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.451127"
                                 y3="-0.660854"
                                 z3="0.628184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.595571"
                                 y3="-0.742104"
                                 z3="-2.026095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.164724"
                                 y3="0.111555"
                                 z3="-1.881807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.566406"
                                 y3="1.491477"
                                 z3="0.397729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.287428"
                                 y3="1.439672"
                                 z3="1.641382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.336163"
                                 y3="0.419922"
                                 z3="1.860201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.861952"
                                 y3="-1.266696"
                                 z3="1.619632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.454084"
                                 y3="-2.054817"
                                 z3="-0.843411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.305039"
                                 y3="-0.84263"
                                 z3="-2.156438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.230751"
                                 y3="-2.307068"
                                 z3="-0.192771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.48678"
                                 y3="-2.332126"
                                 z3="-1.456939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.250086"
                                 y3="-0.091432"
                                 z3="2.205781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.713471"
                                 y3="-0.981071"
                                 z3="2.053016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.752366"
                                 y3="0.085405"
                                 z3="2.571171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.611901"
                                 y3="1.25677"
                                 z3="1.232248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.193552"
                                 y3="0.473638"
                                 z3="-1.21784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.728176"
                                 y3="-1.209535"
                                 z3="-1.479593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.927845"
                                 y3="-0.788139"
                                 z3="-0.099321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.511508"
                                 y3="-2.2314"
                                 z3="0.857883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.496587"
                                 y3="-0.325717"
                                 z3="0.771492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.403307"
                                 y3="-1.720525"
                                 z3="0.956395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.952341"
                                 y3="1.75175"
                                 z3="-0.310879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.812809"
                                 y3="3.452978"
                                 z3="-0.595007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9174007 0.2565626 0.2431021</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= 10731 NPrTT= 53724 LenC2= 9764 LenP2D= 31505.</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= 214 RedAO= T EigKep= 1.80D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">-845.038305165705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.783999906243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.254305259462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.119842063418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.335842157176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.896374684161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.223467379258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.381567023582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.485192339422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.403064925145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021497901563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.408612040623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005547115477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409939236627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001327196005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410213112323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000273875695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.410217345924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004233601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409948027937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000269317987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409944608443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003419495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949706874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005098432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949874914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949905099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949908060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949909206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949909223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.409949909262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-845.409949909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.413168916190e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.767330817760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.686260573040e+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=269755823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      160228 IEndB=      160228 NGot=  2818572288 MDV=  2553785546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2553785546 LenY=  2553739309</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=  23005 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 2818571680 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=269606975.</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= 23005 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 1.74D+02 3.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 6.13D+01 1.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.07D-01 4.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 3.32D-05 4.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 2.08D-09 4.74D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.35D-13 4.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 1.49D-16 1.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 120 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 152.30 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">186.624 1.589 141.152 -2.974 3.712 129.116</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">260.876 1.666 251.571 -4.986 10.000 224.204</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">PT2413.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T12:37:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.83041 -18.82789 -18.81052 -18.79909 -18.73458 -10.00953 -9.98690 -9.90358 -9.90124 -9.89488 -9.89453 -9.89325 -9.88456 -9.88118 -9.88082 -9.88067 -9.88048 -1.02015 -0.98542 -0.91904 -0.86484 -0.82320 -0.74504 -0.73117 -0.68017 -0.66372 -0.65495 -0.63887 -0.56376 -0.54979 -0.53725 -0.52512 -0.49439 -0.48888 -0.47392 -0.45093 -0.43828 -0.42653 -0.42275 -0.40593 -0.39955 -0.38644 -0.38233 -0.37970 -0.35969 -0.35480 -0.35262 -0.34431 -0.34173 -0.33255 -0.32485 -0.31828 -0.31575 -0.30483 -0.29922 -0.29429 -0.28561 -0.27848 -0.27777 -0.27282 -0.26787 -0.26024 -0.25724 -0.24535 -0.22137 -0.21092 -0.19937</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.09542 -0.06783 0.03654 0.08141 0.08977 0.09913 0.10841 0.11371 0.11723 0.11871 0.12192 0.12610 0.12637 0.12940 0.13665 0.14229 0.14462 0.15355 0.15428 0.16566 0.17126 0.17931 0.18257 0.18696 0.18903 0.19377 0.20367 0.20497 0.20804 0.21099 0.21538 0.22017 0.22376 0.22777 0.22823 0.23674 0.23923 0.24569 0.24954 0.27036 0.29065 0.29294 0.30596 0.30697 0.31228 0.31316 0.32390 0.32811 0.34091 0.34373 0.35803 0.36149 0.37083 0.37990 0.39852 0.41056 0.41254 0.41588 0.42961 0.43686 0.44716 0.45521 0.46930 0.47608 0.48063 0.48318 0.49542 0.49729 0.51177 0.52906 0.55028 0.56608 0.60530 0.61277 0.65980 0.68025 0.70054 0.71051 0.73080 0.74396 0.77449 0.78258 0.79674 0.80193 0.83458 0.84830 0.86215 0.86943 0.88794 0.90374 0.93564 0.94930 0.95108 0.96061 0.97554 0.98780 0.99370 1.01160 1.02101 1.03596 1.06138 1.09416 1.11239 1.11467 1.12124 1.12252 1.12843 1.13644 1.14883 1.15950 1.16703 1.18049 1.18898 1.20053 1.21131 1.22476 1.23336 1.27759 1.28063 1.31273 1.38020 1.39959 1.41561 1.43392 1.46031 1.59990 1.72119 1.74292 1.81745 1.86395 22.42856 22.45655 22.56907 22.58518 22.60464 22.61852 22.64104 22.65983 22.66718 22.67826 22.68144 22.69750 41.40036 41.49121 41.53316 41.58117 41.60393</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.212554 -0.210628 -0.216038 -0.466172 -0.377529 0.373558 0.286160 -0.495145 -0.471432 -0.458982 -0.471615 -0.385173 -0.389089 -0.373971 -0.386398 -0.393738 -0.394635 0.263787 0.218167 0.208968 0.247575 0.233837 0.204738 0.211272 0.232306 0.229543 0.202628 0.199454 0.225726 0.191611 0.210634 0.227146 0.194611 0.187610 0.208799 0.201633 0.185972 0.383766 0.373602</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.212554 -0.210628 -0.216038 -0.082406 -0.003928 0.373558 0.286160 -0.013191 -0.014890 -0.020407 -0.028037 0.046997 0.036091 0.028273 0.035359 0.002671 -0.007030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.84616164e-01 3.02059014e-01 2.75293773e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">15.99491 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">246.14672</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1967.23322 7034.31167 7423.79939</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00299 3.3E-4 -0.003 0.99908 0.04274 -2.0E-4 -0.04274 0.99909</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04403 0.01231 0.01167</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.91740 0.25656 0.24310</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">870836.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">48.06 85.56 90.40 137.29 194.32 220.77 232.72 257.78 292.42 308.90 316.08 364.14 433.36 437.53 472.53 484.37 507.00 528.27 569.76 606.94 630.91 642.96 699.29 704.46 714.62 779.51 846.07 859.37 964.47 1030.35 1056.05 1112.99 1123.63 1129.15 1154.44 1161.81 1191.54 1201.44 1207.68 1247.71 1265.11 1308.85 1314.43 1324.14 1340.83 1345.38 1385.13 1450.30 1459.55 1501.36 1507.16 1540.28 1554.36 1574.06 1578.18 1637.30 1643.04 1648.47 1668.33 1725.30 1728.42 1796.97 1798.23 1803.02 1808.34 1823.68 1832.98 1852.78 1889.77 1891.96 1911.52 1918.36 1919.01 1924.03 1932.18 1933.34 1942.46 1946.40 2013.13 2087.62 2088.66 2098.10 2100.21 2101.49 2102.75 2111.82 2113.87 2123.77 2125.13 4263.26 4268.68 4295.80 4304.38 4307.53 4310.23 4313.75 4320.88 4327.98 4335.31 4359.16 4367.70 4381.19 4392.97 4396.14 4403.42 4416.40 4431.51 4431.64 4453.03 4794.74 5060.83</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.331684</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.349948</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.287605</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-845.078266</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-845.060946</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-845.060002</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-845.122345</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.850</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.212</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.403</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.996</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">217.226</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.888</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">55.813</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.616</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.475</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.546</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.873</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.629</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.529</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.337</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.104</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.003</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.962</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.709</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.671</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.394</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.268</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.717</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.228</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.570</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.156</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.540</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.479</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.977</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.423</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.368</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.694</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.685</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.257</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.158</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.561</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.057</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.471</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.038</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.454</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.188307e+21</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.533922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.742327</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.838016</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.559698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.104263</scalar>
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               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000006521</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4768</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.1112 -93.9940 -103.9031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0204 2.1048 0.4796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2249 3.3421 -6.5670 -4.0204 2.1048 0.4796</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.3920 61.1060 -4.0918 -12.0823 -2.4811 -0.5971 -4.9018 1.3940 -9.3308 3.5819</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4833.7004 -711.9298 -722.4087 -22.8320 -4.1880 -39.3420 -53.7023 -1.2673 1.4752 -963.0440 -929.7536 -271.0044 11.3289 8.3017 -5.7612</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-845.4099499</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.103E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.25E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.331684</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.349004</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H22O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9107984 0.0032748 0.3464213</array>
                  <array dataType="xsd:double"
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                  <atom elementType="H"
                        id="a20"
                        x3="-3.678417"
                        y3="0.496444"
                        z3="1.001998"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.393398"
                        y3="-0.141235"
                        z3="2.063709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.322222"
                        y3="-0.753484"
                        z3="1.870052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.030021"
                        y3="-1.934914"
                        z3="0.737686"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.689558"
                        y3="-1.100466"
                        z3="-1.692755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.398486"
                        y3="0.62603"
                        z3="-2.080232"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.934103"
                        y3="-2.121993"
                        z3="-1.579234"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.187935"
                        y3="-1.532748"
                        z3="-2.700417"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.170593"
                        y3="-1.894753"
                        z3="1.533045"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.545922"
                        y3="-2.384221"
                        z3="0.988208"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.765248"
                        y3="-1.206657"
                        z3="2.400785"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.487055"
                        y3="0.502415"
                        z3="1.96925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.135708"
                        y3="1.332464"
                        z3="-0.448355"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.851766"
                        y3="0.166866"
                        z3="-1.595548"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.782188"
                        y3="-1.196839"
                        z3="-0.790126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.202224"
                        y3="-2.880826"
                        z3="-0.810306"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.532369"
                        y3="-0.339446"
                        z3="0.795979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.601579"
                        y3="-1.681704"
                        z3="0.084001"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.77891"
                        y3="1.542203"
                        z3="0.83598"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.165674"
                        y3="2.92077"
                        z3="1.475359"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:39OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s2s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
