<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="0.2189" y3="2.2785" z3="0.8304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5219"
                        y3="1.7215"
                        z3="0.4379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2046"
                        y3="0.7422"
                        z3="-1.3647"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2822"
                        y3="-0.3369"
                        z3="-1.2975"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.9338"
                        y3="-2.5066"
                        z3="0.4373"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.2917"
                        y3="-1.8234"
                        z3="0.4002"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.9298"
                        y3="-0.0744"
                        z3="-0.7783"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.2219"
                        y3="-0.6255"
                        z3="0.0804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2236"
                        y3="0.9436"
                        z3="0.5853"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5259"
                        y3="0.9689"
                        z3="-0.2502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9319"
                        y3="0.1692"
                        z3="-0.0841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0945"
                        y3="-0.4415"
                        z3="-0.5154"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2051"
                        y3="0.2046"
                        z3="0.7563"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4219"
                        y3="-1.2201"
                        z3="0.7623"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4179"
                        y3="0.5187"
                        z3="1.5761"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3661"
                        y3="1.4927"
                        z3="-1.1990"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6371"
                        y3="-0.8720"
                        z3="-0.2521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3914"
                        y3="-1.0187"
                        z3="-1.1252"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0509"
                        y3="-0.2063"
                        z3="1.7589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6308"
                        y3="1.2104"
                        z3="0.8378"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1994"
                        y3="-0.7162"
                        z3="1.3439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5454"
                        y3="-1.3652"
                        z3="1.3984"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.5191"
                        y3="2.7588"
                        z3="1.2431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5525"
                        y3="1.4186"
                        z3="1.3609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4328"
                        y3="1.6775"
                        z3="-1.2268"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6136"
                        y3="-1.2385"
                        z3="-1.4495"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.2501"
                        y3="-2.9723"
                        z3="-0.0738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 13 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.0666999999999</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/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;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-28879.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=000103026.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 16 14 12 12 12 12 12 12 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="27">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">0 0 0 0 0 0 0 2 0 0 0 0 0 0 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="27">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 23 10 24 11 25 12 26 14 27 8 8 13 10 11 15 12 16 13 17 14 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4275 0.9724 1.4254 0.9719 1.4292 0.9726 1.4259 0.9725 1.4222 0.9724 1.2418 1.2419 1.4764 1.5475 1.5437 1.0954 1.5437 1.0955 1.526 1.0951 1.5316 1.0952 1.0945 1.0952 1.0939 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 11 12 14 6 6 7 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 8 8 8 11 11 19 5 5 5 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 4 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">23 24 25 26 27 7 13 13 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">107.4265 108.4143 107.6549 107.5508 107.473 125.0372 117.5921 117.3631 109.7719 108.1515 105.2125 113.8293 110.2069 109.2932 109.635 107.9361 105.5192 112.8181 110.6507 109.9865 109.2838 108.9637 107.1633 111.9679 109.998 109.3389 109.5127 108.4691 105.5457 113.5708 109.9214 109.5002 108.0262 107.7776 106.4224 112.2253 112.7428 109.3527 110.2513 106.4005 107.5555 111.1788 112.4371 108.7713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 6 6 7 7 7 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 2 2 2 9 9 9 16 16 16 3 3 3 9 9 9 17 17 17 4 4 4 10 10 10 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 13 13 13 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 11 15 9 12 16 9 13 17 10 14 18 12 21 22 11 19 20 11 19 20 2 12 16 2 12 16 2 12 16 3 13 17 3 13 17 3 13 17 4 14 18 4 14 18 4 14 18 8 19 20 8 19 20 8 19 20 5 21 22 5 21 22 5 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">54.6932 179.4195 -63.87 -48.0404 75.2076 -167.2287 58.6127 -64.0229 177.7734 179.8252 -55.7278 61.5441 59.8677 -179.4679 -63.0484 -91.5651 29.9057 147.1189 87.4796 -151.0497 -33.8364 -57.6949 -178.0153 58.2845 -179.0716 60.6081 -63.0922 57.7367 -62.5836 173.7161 -64.7152 56.1067 177.8959 57.5585 178.3805 -59.8304 -178.753 -57.931 63.8581 59.2269 -62.1923 174.7493 -179.4835 59.0973 -63.9611 -55.417 -176.8362 60.1054 -62.3922 178.9338 54.9167 176.6005 57.9266 -66.0906 54.434 -64.2399 171.743 58.2368 -59.5188 178.2489 -179.7627 62.4817 -59.7506 -56.4735 -174.2291 63.5386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5597 LenP2D= 18909.</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= 166 RedAO= T EigKep= 1.59D-03 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 23 out of a maximum of 146</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="75">0.00102 0.00194 0.00329 0.00431 0.00457 0.00588 0.01059 0.01113 0.01437 0.01532 0.02009 0.03717 0.04185 0.04277 0.04475 0.04520 0.04882 0.05069 0.05319 0.05436 0.05547 0.05777 0.05982 0.06470 0.07147 0.07809 0.07878 0.08304 0.08995 0.11358 0.12595 0.13736 0.15402 0.16005 0.16401 0.16645 0.16750 0.17400 0.17919 0.18551 0.18917 0.19222 0.19983 0.20940 0.22062 0.22260 0.23122 0.24010 0.25347 0.26452 0.28763 0.29335 0.30615 0.33739 0.33942 0.34089 0.34185 0.34300 0.34309 0.34337 0.34533 0.34804 0.35471 0.38227 0.41114 0.41602 0.42071 0.45507 0.51352 0.52685 0.52781 0.52897 0.53035 0.80401 0.83085</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.75601966D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00045783 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.78082 1.88137 2.78210 1.88236 2.75692 1.88372 2.78645 1.88498 2.79928 1.87177 2.43606 2.42313 2.87655 2.90952 2.91507 2.09783 2.91783 2.09574 2.91820 2.08583 2.91705 2.09910 2.08735 2.07707 2.08243 2.09296 1.85893 1.84708 1.85254 1.85356 1.91759 2.18555 2.03583 2.06173 1.89133 1.83132 1.91109 1.97987 1.91297 1.93446 1.81840 1.90839 1.91634 2.03078 1.90558 1.88244 1.92226 1.93747 1.84587 1.91890 1.94293 1.89536 1.81388 1.89026 1.91136 2.01103 1.91398 1.91899 1.92363 1.84475 1.87513 1.93813 1.95412 1.92391 1.89405 1.83044 1.93844 1.92753 1.95486 1.91455 0.68496 2.80524 -1.40090 -2.96204 -0.77982 1.28225 0.78248 -1.34695 2.88369 -2.75446 -0.60788 1.48479 1.44920 -2.77384 -0.70695 -0.94130 1.15425 -3.07474 2.21328 -1.97435 0.07984 -0.90801 -3.00994 1.13835 -2.93412 1.24714 -0.88776 1.17667 -0.92526 -3.06016 -0.96610 1.17428 -3.00779 1.09509 -3.04771 -0.94660 -3.02737 -0.88699 1.21412 0.87987 -1.18531 2.92199 2.93293 0.86775 -1.30814 -1.20326 3.01474 0.83885 -1.16790 3.07705 0.91823 2.98390 0.94567 -1.21315 0.85426 -1.18397 2.94039 0.81180 -1.18562 2.95807 2.83383 0.83640 -1.30309 -1.27609 3.00967 0.87018</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00008 0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00014 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00004 -0.00009 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00004 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00008 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00003 -0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00005 -0.00004 0.00006 0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00005 -0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00034 0.00041 0.00033 0.00023 0.00023 0.00023 0.00016 0.00019 0.00023 -0.00024 -0.00019 -0.00015 0.00018 0.00022 0.00021 0.00026 0.00031 0.00023 0.00020 0.00025 0.00017 -0.00044 -0.00047 -0.00045 -0.00052 -0.00055 -0.00053 -0.00045 -0.00047 -0.00045 0.00001 0.00002 -0.00001 0.00008 0.00009 0.00006 0.00006 0.00006 0.00003 0.00026 0.00024 0.00016 0.00027 0.00025 0.00016 0.00026 0.00024 0.00015 0.00000 -0.00002 -0.00001 -0.00004 -0.00006 -0.00005 -0.00004 -0.00007 -0.00006 0.00026 0.00021 0.00027 0.00026 0.00022 0.00028 0.00030 0.00025 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00020 0.00003 -0.00005 -0.00001 -0.00006 0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00009 -0.00015 0.00010 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00005 0.00009 -0.00004 -0.00003 0.00000 -0.00006 0.00000 -0.00008 -0.00003 0.00008 0.00007 -0.00003 0.00002 0.00007 -0.00009 -0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00007 0.00006 -0.00007 -0.00001 0.00002 0.00008 -0.00007 -0.00006 0.00004 0.00001 0.00006 -0.00005 0.00005 0.00003 -0.00009 -0.00011 -0.00017 -0.00015 0.00028 0.00021 0.00025 0.00025 0.00037 0.00022 -0.00044 -0.00038 -0.00048 0.00061 0.00069 0.00060 -0.00071 -0.00079 -0.00069 -0.00073 -0.00081 -0.00071 0.00008 0.00014 0.00000 0.00014 0.00020 0.00006 0.00019 0.00025 0.00011 0.00029 0.00025 0.00026 0.00029 0.00024 0.00025 0.00022 0.00017 0.00018 -0.00032 -0.00034 -0.00035 -0.00042 -0.00044 -0.00045 -0.00027 -0.00030 -0.00030 0.00028 0.00030 0.00034 0.00036 0.00038 0.00042 0.00042 0.00045 0.00049 -0.00002 -0.00012 -0.00005 -0.00001 -0.00011 -0.00005 0.00006 -0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00034 0.00001 -0.00004 -0.00002 -0.00010 0.00004 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00013 -0.00014 0.00013 -0.00006 0.00004 0.00003 0.00007 -0.00010 0.00006 -0.00001 0.00007 -0.00001 -0.00002 -0.00008 -0.00007 0.00003 -0.00008 -0.00003 0.00009 0.00006 0.00003 0.00002 0.00004 -0.00014 -0.00001 0.00006 -0.00006 0.00001 -0.00009 0.00012 0.00002 -0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00009 -0.00001 0.00007 -0.00001 -0.00013 0.00023 0.00025 0.00018 0.00051 0.00044 0.00048 0.00042 0.00056 0.00045 -0.00068 -0.00057 -0.00063 0.00079 0.00092 0.00081 -0.00045 -0.00048 -0.00046 -0.00053 -0.00056 -0.00054 -0.00036 -0.00033 -0.00045 -0.00038 -0.00035 -0.00047 -0.00026 -0.00022 -0.00034 0.00031 0.00027 0.00024 0.00037 0.00033 0.00031 0.00027 0.00023 0.00021 -0.00006 -0.00010 -0.00019 -0.00015 -0.00019 -0.00028 -0.00002 -0.00006 -0.00015 0.00029 0.00028 0.00033 0.00032 0.00032 0.00037 0.00038 0.00038 0.00043 0.00024 0.00010 0.00022 0.00025 0.00011 0.00023 0.00036 0.00021 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.78082 1.88136 2.78211 1.88234 2.75689 1.88372 2.78679 1.88499 2.79923 1.87175 2.43596 2.42317 2.87658 2.90950 2.91509 2.09784 2.91781 2.09571 2.91821 2.08584 2.91699 2.09909 2.08735 2.07707 2.08242 2.09300 1.85906 1.84695 1.85267 1.85350 1.91763 2.18558 2.03589 2.06163 1.89139 1.83131 1.91115 1.97986 1.91295 1.93438 1.81833 1.90842 1.91626 2.03075 1.90567 1.88250 1.92229 1.93749 1.84591 1.91877 1.94292 1.89542 1.81382 1.89027 1.91127 2.01115 1.91400 1.91897 1.92364 1.84476 1.87518 1.93809 1.95410 1.92390 1.89405 1.83053 1.93843 1.92760 1.95485 1.91442 0.68519 2.80548 -1.40072 -2.96153 -0.77938 1.28273 0.78290 -1.34639 2.88414 -2.75514 -0.60845 1.48416 1.44998 -2.77293 -0.70614 -0.94176 1.15378 -3.07520 2.21275 -1.97491 0.07930 -0.90837 -3.01026 1.13790 -2.93450 1.24679 -0.88823 1.17641 -0.92548 -3.06050 -0.96579 1.17455 -3.00755 1.09546 -3.04739 -0.94630 -3.02710 -0.88676 1.21433 0.87982 -1.18541 2.92180 2.93278 0.86756 -1.30842 -1.20328 3.01468 0.83870 -1.16762 3.07733 0.91856 2.98423 0.94599 -1.21278 0.85464 -1.18360 2.94082 0.81204 -1.18552 2.95828 2.83408 0.83651 -1.30287 -1.27573 3.00989 0.87051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000081 0.000012 0.001806 0.000458</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">-6.953470e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 23 10 24 11 25 12 26 14 27 8 8 13 10 11 15 12 16 13 17 14 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4715 0.9956 1.4722 0.9961 1.4589 0.9968 1.4745 0.9975 1.4813 0.9905 1.2891 1.2823 1.5222 1.5397 1.5426 1.1101 1.5441 1.109 1.5442 1.1038 1.5436 1.1108 1.1046 1.0991 1.102 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 11 12 14 6 6 7 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 8 8 8 11 11 19 5 5 5 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 4 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">23 24 25 26 27 7 13 13 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">106.5088 105.8301 106.1426 106.2013 109.8697 125.2226 116.6443 118.1284 108.3653 104.9268 109.4972 113.4383 109.6052 110.8363 104.1868 109.3427 109.7982 116.3551 109.1817 107.856 110.1374 111.0088 105.7604 109.945 111.3216 108.5959 103.9277 108.304 109.5131 115.2235 109.6629 109.9498 110.2161 105.6961 107.437 111.0464 111.9631 110.2321 108.5211 104.8767 111.0647 110.4391 112.0054 109.6956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 6 6 7 7 7 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 2 2 2 9 9 9 16 16 16 3 3 3 9 9 9 17 17 17 4 4 4 10 10 10 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 13 13 13 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 11 15 9 12 16 9 13 17 10 14 18 12 21 22 11 19 20 11 19 20 2 12 16 2 12 16 2 12 16 3 13 17 3 13 17 3 13 17 4 14 18 4 14 18 4 14 18 8 19 20 8 19 20 8 19 20 5 21 22 5 21 22 5 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">39.2453 160.7282 -80.2658 -169.7121 -44.6804 73.4676 44.8327 -77.1744 165.2234 -157.8191 -34.8292 85.072 83.0328 -158.9295 -40.5051 -53.9328 66.1339 -176.1698 126.8114 -113.1219 4.5744 -52.0252 -172.4566 65.2227 -168.1126 71.4559 -50.8647 67.4181 -53.0134 -175.334 -55.3536 67.2813 -172.3338 62.7439 -174.6212 -54.2363 -173.4558 -50.8208 69.564 50.4131 -67.9133 167.4177 168.0448 49.7184 -74.9506 -68.9419 172.7317 48.0626 -66.9158 176.3018 52.6105 170.965 54.1827 -69.5087 48.9457 -67.8367 168.472 46.5128 -67.9311 169.4847 162.3664 47.9225 -74.6618 -73.1144 172.4417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="0.2189" y3="2.2785" z3="0.8304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.5219"
                                 y3="1.7215"
                                 z3="0.4379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.2046"
                                 y3="0.7422"
                                 z3="-1.3647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.2822"
                                 y3="-0.3369"
                                 z3="-1.2975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.9338"
                                 y3="-2.5066"
                                 z3="0.4373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.2917"
                                 y3="-1.8234"
                                 z3="0.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.9298"
                                 y3="-0.0744"
                                 z3="-0.7783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.2219"
                                 y3="-0.6255"
                                 z3="0.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2236"
                                 y3="0.9436"
                                 z3="0.5853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5259"
                                 y3="0.9689"
                                 z3="-0.2502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9319"
                                 y3="0.1692"
                                 z3="-0.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0945"
                                 y3="-0.4415"
                                 z3="-0.5154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2051"
                                 y3="0.2046"
                                 z3="0.7563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4219"
                                 y3="-1.2201"
                                 z3="0.7623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.4179"
                                 y3="0.5187"
                                 z3="1.5761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.3661"
                                 y3="1.4927"
                                 z3="-1.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6371"
                                 y3="-0.8720"
                                 z3="-0.2521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3914"
                                 y3="-1.0187"
                                 z3="-1.1252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0509"
                                 y3="-0.2063"
                                 z3="1.7589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6308"
                                 y3="1.2104"
                                 z3="0.8378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.1994"
                                 y3="-0.7162"
                                 z3="1.3439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5454"
                                 y3="-1.3652"
                                 z3="1.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.5191"
                                 y3="2.7588"
                                 z3="1.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5525"
                                 y3="1.4186"
                                 z3="1.3609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4328"
                                 y3="1.6775"
                                 z3="-1.2268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6136"
                                 y3="-1.2385"
                                 z3="-1.4495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2501"
                                 y3="-2.9723"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.0666999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.824233 0.000000 2.854871 4.253845 0.000000 4.860656 2.797620 4.615230 0.000000 5.743799 4.248116 5.561318 2.799734 0.000000 5.143224 6.809235 3.748755 6.950398 6.262986 0.000000 4.679191 6.806529 2.904723 7.235428 7.382566 2.203414 0.000000 4.244258 6.215099 2.833446 6.654714 6.446593 1.241817 1.241853 0.000000 1.427529 2.430851 2.425452 3.813089 4.389871 4.477486 4.488481 3.819485 0.000000 2.434559 1.425449 2.957893 2.426219 3.812340 5.606178 5.579608 5.019264 1.547477 0.000000 2.407037 3.822415 1.429206 4.414421 4.730264 3.126285 3.086853 2.429549 1.543688 2.589959 0.000000 3.815940 2.402087 3.606455 1.425922 2.424191 5.635523 6.041198 5.352844 2.574939 1.543653 3.117382 0.000000 2.872550 4.974625 2.405962 5.884027 5.818991 2.328152 2.325388 1.476411 2.544395 3.939233 1.525963 4.530036 0.000000 4.383910 2.961122 4.639639 2.400611 1.422234 5.756762 6.635523 5.715856 3.089571 2.572876 3.727536 1.531642 4.841377 0.000000 2.014567 2.677507 3.366120 4.146546 4.096225 4.541950 4.979705 4.098104 1.095435 2.183052 2.168035 2.847340 2.766019 2.775196 0.000000 2.692243 2.016845 2.683133 2.651146 4.596690 5.937092 5.538894 5.212809 2.188731 1.095502 2.876710 2.176926 4.270348 3.510085 3.090136 0.000000 3.357432 4.145072 2.040974 4.091467 3.987294 2.894401 3.428546 2.617730 2.176797 2.840332 1.095093 2.777822 2.152803 3.241552 2.527724 3.240561 0.000000 4.158000 3.351120 3.146005 2.017341 2.652216 4.990572 5.415460 4.784414 2.853102 2.175838 2.809398 1.095155 4.239259 2.159895 3.257042 2.512611 2.213286 0.000000 3.223751 5.135363 3.372351 6.148219 5.646702 2.449625 3.159912 2.089098 2.805879 4.267444 2.188564 4.734142 1.094451 4.693287 2.579538 4.828215 2.546784 4.563711 0.000000 2.637831 5.193405 2.665383 6.474350 6.703824 3.135638 2.439240 2.072096 2.877940 4.303513 2.195509 5.185401 1.095215 5.607389 3.212181 4.494826 3.082063 5.000035 1.786546 0.000000 4.573476 2.687419 5.372026 2.669779 2.024352 6.652131 7.465998 6.545056 3.490816 2.860301 4.459905 2.180197 5.513780 1.093929 3.052153 3.834914 4.158151 3.075195 5.291302 6.161100 0.000000 4.088023 3.376956 4.431519 3.367752 2.038176 4.960231 6.031750 5.001143 2.781878 2.857671 3.269435 2.194849 4.116165 1.092671 2.202706 3.866035 2.780414 2.551928 3.795574 4.938485 1.777607 0.000000 0.972447 2.394900 3.720005 4.865463 5.848464 6.019073 5.648521 5.176914 1.953195 2.539160 3.251598 3.976950 3.765923 4.436605 2.266976 2.878241 4.093303 4.543045 3.957621 3.533225 4.389737 4.252621 0.000000 2.949833 0.971912 4.690652 3.268231 4.050385 6.751902 6.987520 6.257933 2.500191 1.962595 3.973672 2.681462 4.947130 2.708896 2.326510 2.822432 4.245252 3.670051 4.897958 5.213787 2.230726 2.960608 2.438181 0.000000 2.463093 4.291016 0.972562 5.127771 6.272409 4.284733 3.083069 3.195850 2.562416 3.195273 1.957456 4.175895 2.588159 5.216447 3.553049 2.805132 2.843084 3.905883 3.584014 2.432275 5.813396 5.001937 3.328593 4.758764 0.000000 5.679374 3.676369 5.210126 0.972529 2.372808 7.172633 7.662149 7.031388 4.515980 3.266409 4.950506 1.953309 6.387907 2.512478 4.738619 3.545907 4.431314 2.256470 6.591345 7.086705 2.871836 3.521937 5.727515 4.010544 5.832564 0.000000 5.872345 4.729426 5.234394 3.083505 0.972392 5.679454 6.861874 5.956008 4.458182 4.011065 4.471493 2.573746 5.534489 1.949047 4.273898 4.688684 3.574769 2.378941 5.432140 6.492240 2.828609 2.290578 6.129934 4.629235 6.042665 2.599566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0054887 0.3596288 0.3059583</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dictRef="g:totaloccup"
                             rows="166">1.13224 0.85955 0.93658 0.91089 1.16477 1.01271 1.29859 0.39750 0.24982 0.47894 1.13231 0.85944 0.94752 0.91053 1.19679 1.23685 1.02594 0.41475 0.44964 0.21929 1.13228 0.85950 0.94403 0.90521 1.32841 1.05809 1.08129 0.49625 0.24228 0.34784 1.13228 0.85949 0.94226 0.91261 1.09759 1.11693 1.25162 0.31854 0.32187 0.45314 1.13230 0.85951 0.94670 0.89487 1.17200 1.03523 1.25581 0.39331 0.26942 0.44775 1.13266 0.85890 0.98536 0.91247 1.22045 0.92927 1.17803 0.41211 0.18575 0.38447 1.13269 0.85886 0.98916 0.91385 1.06569 1.27043 0.98288 0.30987 0.38573 0.26139 1.15957 0.83061 0.90869 0.52976 0.99860 0.97853 0.98181 0.20646 0.06955 0.17656 1.17438 0.81402 0.74145 0.57462 0.89118 0.75145 0.93223 0.11484 -0.01273 0.25713 1.17438 0.81398 0.74237 0.55274 0.80301 0.86171 0.90960 0.01182 0.15448 0.10431 1.17437 0.81403 0.74402 0.54578 0.87640 0.93743 0.76475 0.01961 0.19123 0.02860 1.17437 0.81409 0.74503 0.52719 0.80592 0.91551 0.86079 0.01672 0.19730 0.10438 1.17426 0.81403 0.74449 0.63433 0.84170 0.92041 0.90999 0.07389 0.18658 0.16892 1.17431 0.81424 0.74342 0.59054 0.94545 0.76956 0.91559 0.24559 0.09532 0.10350 0.52507 0.25558 0.51329 0.18494 0.52001 0.21163 0.52564 0.24385 0.51093 0.23667 0.50731 0.20658 0.51781 0.23778 0.52448 0.28176 0.48775 0.14934 0.50209 0.17050 0.48823 0.14898 0.49214 0.15595 0.49790 0.15994</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3504 0.4623 4.1018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.3764 -84.5723 -80.9820</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3419 2.4347 8.0069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.7329 8.0713 11.6615 9.3419 2.4347 8.0069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.4875 7.4179 9.2727 3.1950 23.0941 27.4068 -6.1234 7.1971 -17.3211 -23.5639</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3414.7010 -887.0160 -382.7711 70.6759 73.2853 0.5094 45.1862 -6.7770 9.7189 -763.7497 -544.0552 -190.3273 77.8327 13.1498 -12.7111</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.210012"
                                 y3="2.290843"
                                 z3="0.805867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.376958"
                                 y3="1.719205"
                                 z3="0.482663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.363904"
                                 y3="1.047417"
                                 z3="-1.357732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.42959"
                                 y3="-0.2301"
                                 z3="-1.011372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.274782"
                                 y3="-2.437801"
                                 z3="0.558724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.122777"
                                 y3="-1.7596"
                                 z3="-0.243366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.56497"
                                 y3="-0.019171"
                                 z3="0.078679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.409223"
                                 y3="-0.568759"
                                 z3="0.158688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.153585"
                                 y3="0.884053"
                                 z3="0.573092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.448984"
                                 y3="0.848996"
                                 z3="-0.258316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.061056"
                                 y3="0.275365"
                                 z3="-0.157479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.097784"
                                 y3="-0.537781"
                                 z3="-0.458329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.277792"
                                 y3="0.228446"
                                 z3="0.792279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.287497"
                                 y3="-1.367211"
                                 z3="0.829639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.322345"
                                 y3="0.378931"
                                 z3="1.547128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.250202"
                                 y3="1.279225"
                                 z3="-1.260966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.847174"
                                 y3="-0.749727"
                                 z3="-0.506419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.512939"
                                 y3="-1.120355"
                                 z3="-1.201584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.028892"
                                 y3="-0.299517"
                                 z3="1.73004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.665949"
                                 y3="1.232789"
                                 z3="1.013027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.747302"
                                 y3="-0.751614"
                                 z3="1.619556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.331549"
                                 y3="-1.790493"
                                 z3="1.19523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.64097"
                                 y3="2.77839"
                                 z3="0.97704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.270597"
                                 y3="1.581935"
                                 z3="0.064589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.317269"
                                 y3="2.00635"
                                 z3="-1.089543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.001867"
                                 y3="-1.023571"
                                 z3="-0.816725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.825865"
                                 y3="-3.208645"
                                 z3="0.128193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.0666999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.669015 0.000000 2.749316 4.222843 0.000000 4.785835 2.672071 4.972887 0.000000 5.879196 4.253537 6.110397 2.713505 0.000000 5.098154 6.547999 3.494967 6.772202 6.483214 0.000000 4.983035 7.167672 3.667113 8.071288 8.218389 2.283139 0.000000 4.339484 6.230540 3.015773 6.946444 6.951925 1.289108 1.282264 0.000000 1.471545 2.376772 2.461207 3.805795 4.558157 4.288362 4.829598 3.869883 0.000000 2.442064 1.472226 3.026620 2.377886 3.847612 5.263648 6.085633 5.078001 1.539652 0.000000 2.390495 3.783437 1.458900 4.598971 5.164659 2.898129 3.524193 2.515232 1.542591 2.576727 0.000000 3.863318 2.461176 3.912168 1.474528 2.455565 5.365939 6.704448 5.541551 2.620181 1.544051 3.275666 0.000000 2.920511 4.897441 2.475572 6.003135 6.163967 2.395597 2.408677 1.522205 2.527738 3.921440 1.544244 4.614844 0.000000 4.429388 3.107147 4.893644 2.446777 1.481313 5.529591 7.024063 5.791400 3.112489 2.607359 3.858143 1.543634 4.836257 0.000000 2.118556 2.674109 3.424693 4.070849 4.198548 4.432612 5.118660 4.092735 1.110124 2.179428 2.197774 2.830972 2.711670 2.725000 0.000000 2.725325 2.122122 2.626147 2.662722 4.607220 5.421523 6.107104 5.209674 2.173131 1.109017 2.750879 2.159660 4.215056 3.528488 3.091414 0.000000 3.372409 4.179586 2.054622 4.337707 4.579808 2.503479 3.833805 2.653151 2.199114 2.808881 1.103775 2.952966 2.165666 3.463019 2.618913 3.014129 0.000000 4.316792 3.412670 3.605530 2.121859 2.817523 4.776681 6.308143 5.136368 3.002495 2.184534 3.108640 1.110794 4.490479 2.187863 3.349746 2.414651 2.488123 0.000000 3.297330 5.004268 3.433770 6.108615 5.837225 2.687519 3.039289 2.108780 2.739082 4.167524 2.197708 4.677091 1.104577 4.536729 2.453989 4.710732 2.569221 4.670414 0.000000 2.682168 5.093996 2.711123 6.587400 6.997993 3.277439 2.459002 2.127893 2.874879 4.323920 2.205091 5.290837 1.099136 5.597344 3.153449 4.528735 3.089827 5.282509 1.807736 0.000000 4.320225 2.744928 5.385423 2.767539 2.060783 6.240540 7.508669 6.330116 3.240041 2.788186 4.326215 2.187511 5.186181 1.101975 2.676527 3.829232 4.176127 3.101363 4.798815 5.797329 0.000000 4.380105 3.730766 4.672988 3.421359 2.144832 4.680975 6.257252 5.004195 2.987951 3.015541 3.438335 2.211484 4.155216 1.107548 2.418414 3.932262 2.953919 2.495337 3.715049 5.015318 1.806566 0.000000 0.995576 2.092830 3.530856 4.558640 5.858379 6.020675 5.977894 5.317628 1.997306 2.429311 3.232516 3.896098 3.880145 4.463047 2.486750 2.761762 4.106438 4.550489 4.143510 3.650464 4.160576 4.625927 0.000000 3.628592 0.996102 4.877223 2.113395 4.049995 7.220521 7.997490 7.018143 3.234406 1.989910 4.529863 2.478332 5.757264 3.201444 3.512454 2.435308 4.766418 3.463369 5.864995 6.021961 2.852579 4.051114 3.029688 0.000000 2.213489 4.025120 0.996821 5.247903 6.599559 4.261250 4.001880 3.544790 2.487431 3.111682 1.982599 4.305068 2.761305 5.297028 3.505547 2.673949 2.856043 4.218876 3.711263 2.614983 5.609485 5.162600 2.949831 4.749806 0.000000 5.599828 3.442610 5.776953 0.997489 2.102513 7.185474 8.671867 7.488828 4.514410 3.214893 5.268305 1.997492 6.602315 2.401597 4.592788 3.615505 4.866671 2.520366 6.586374 7.273165 2.753790 3.430268 5.382205 2.846073 6.127647 0.000000 6.318241 4.960935 6.154365 3.245740 0.990497 6.133851 8.049823 6.770986 4.908075 4.302283 5.227628 2.829775 6.188855 2.042730 4.599097 4.955144 4.465448 2.802327 5.881973 7.118237 2.875298 2.320066 6.429534 4.811599 6.770865 2.655259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0475264 0.3325208 0.2822520</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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5559 LenP2D= 18704.</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= 166 RedAO= T EigKep= 1.92D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27.</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">-816.234462637697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.258187481901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023724844203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.958887655660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.299299826241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.296005870533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.337118214873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.607626460084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311620589550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.642582102426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034955642343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.642934054622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351952195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.651473500445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008539445823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652451032380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000977531935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652672958485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221926105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652774176019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101217533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652806607496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032431477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652811945556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005338060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734414166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000077531390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734625424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734470635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000154789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734626852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734667384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734667823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734667853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.652734667842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-816.652734668</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.143655064623e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.948844288750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.302532523250e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   402653184 MDV=   306479330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479330 LenY=   306451333</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.31301990e-01 1.81865275e-01 1.61378103e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025269585 0.014786818 -0.006667930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008979611 0.032296076 0.003636148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005156946 -0.013089815 -0.022035580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013207056 0.025232289 -0.011977361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025301052 -0.017600351 -0.003723260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202514 -0.062721486 0.016475873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033168186 0.027171605 -0.038449857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011617456 0.019167521 0.012947133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002414052 -0.014698959 -0.001077661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003857281 -0.025056177 -0.009869636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008137223 0.011207778 0.006487037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008843918 -0.001029597 0.002201617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090318 0.009297772 0.017921228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012268327 0.013273281 0.009344204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006422952 -0.014125307 0.008211868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001902332 0.000130446 -0.003679373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001761512 -0.004487812 -0.001747003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016758312 -0.006263969 -0.000601399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500396 -0.002970346 0.003870908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923559 0.005613793 -0.000621314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005880300 0.002127460 0.000835158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011653060 0.004728958 0.008028677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011345812 0.014027191 0.002048220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008336089 -0.006014315 0.018264814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004120119 0.018154552 -0.000730492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009773170 -0.014795263 -0.001361370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010208898 -0.014362141 -0.007730649</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062721486</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014808520</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697512864469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525164259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012299791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697524424264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000739995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525167900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000743635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525371011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525386897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525387386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525387390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697525387415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-816.697525387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.132424575726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.909986927469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.284177284001e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   402653184 MDV=   306479330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479330 LenY=   306451333</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-18.809918 -18.808117 -18.803076 -18.785627 -18.785306 -18.783185 -18.777531 -14.213044 -9.988713 -9.985726 -9.983031 -9.978835 -9.978469 -9.970227 -1.116956 -0.981083 -0.971665 -0.963775 -0.955593 -0.942347 -0.930542 -0.768674 -0.738172 -0.690056 -0.644655 -0.599523 -0.560144 -0.551356 -0.510642 -0.491419 -0.486903 -0.483717 -0.479798 -0.468501 -0.459431 -0.448715 -0.436832 -0.421620 -0.410678 -0.393434 -0.389386 -0.378513 -0.368046 -0.322790 -0.319799 -0.316782 -0.311543 -0.300738 -0.276258 -0.274394 -0.259102 -0.256764 -0.250137 -0.247492 -0.244322 -0.235234 -0.130952 -0.011619 0.010396 0.033499 0.040059 0.051993 0.067021 0.074552 0.086763 0.091986 0.094539 0.100956 0.103537 0.118017 0.128305 0.131035 0.140255 0.147791 0.153847 0.156413 0.174916 0.186822 0.196913 0.197762 0.227665 0.240462 0.253660 0.259055 0.272456 0.305314 0.312435 0.314013 0.336329 0.351679 0.361513 0.374670 0.377053 0.388836 0.412592 0.415881 0.433798 0.461578 0.480426 0.486230 0.516042 0.529673 0.543789 0.579041 0.590271 0.600958 0.615491 0.622164 0.642622 0.669085 0.682518 0.695943 0.700085 0.728441 0.737403 0.756250 0.763513 0.783442 0.798389 0.817376 0.824904 0.853493 0.864601 0.881297 0.883312 0.907542 0.916212 0.931247 0.941952 0.962533 0.981011 0.996578 1.015949 1.057129 1.073830 1.094996 1.110633 1.134302 1.152587 1.166025 1.177326 1.232134 1.263103 1.319076 1.410443 1.568724 1.584811 1.662977 1.684373 1.700395 1.715295 1.743038 22.380016 22.463756 22.545578 22.572850 22.609450 22.617441 31.252825 41.433600 41.439642 41.487210 41.491025 41.502568 41.516702 41.535211</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">29.116908 29.116915 29.119158 29.118290 29.118476 29.118260 29.118017 22.048159 15.958778 15.958284 15.959029 15.958818 15.957955 15.954901 2.515291 2.317386 2.413411 2.827708 2.541187 2.640817 2.741824 1.789076 1.743584 1.845827 1.794344 1.786260 1.700698 2.046489 1.452301 1.439350 1.421859 1.694266 1.875472 1.795517 1.997548 1.598529 1.956059 1.789121 1.603121 1.488669 1.622683 1.617620 1.462529 2.224916 2.047880 2.069722 2.239237 2.140934 2.476524 2.300533 2.362614 2.256246 2.233354 2.352546 2.426582 2.349645 2.797475 1.786383 1.921403 1.905601 2.107580 1.973934 1.332643 1.882745 1.820682 1.820579 1.549052 1.812457 1.671052 1.597880 1.846192 1.662618 2.282969 1.428911 1.669661 1.658810 2.148596 2.076740 1.831509 1.949180 2.248595 2.356018 2.702238 1.495265 2.105165 2.021781 2.053753 1.839950 1.938490 1.745212 2.317739 2.101506 1.949334 2.190987 2.064844 1.970090 2.211188 2.084326 2.158691 2.293761 2.153672 2.362734 2.190117 2.235031 2.510279 2.416920 2.453848 2.514069 2.486314 2.416176 2.525001 2.318483 2.376944 2.771658 2.488217 2.500600 2.706712 2.873036 2.838566 2.813525 2.658710 2.772727 2.915634 2.827578 2.876388 2.749367 2.937446 2.872583 3.073760 2.834166 2.931036 2.837759 2.784215 2.750185 2.697907 2.817193 2.772145 2.827100 2.914159 3.156954 2.857029 2.977683 3.122702 3.152079 3.217019 4.834861 4.703503 5.042433 4.963030 5.052692 5.050114 4.866277 57.419895 57.412307 57.398588 57.395726 57.370626 57.389209 80.072617 105.851760 105.850966 105.848266 105.848414 105.847744 105.846577 105.841421</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.132424575726D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4054.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T07:07:07.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.441586 -0.393063 -0.395168 -0.406326 -0.406899 -0.199469 -0.170558 0.159855 -0.238588 -0.128403 -0.096240 -0.161281 -0.468596 -0.397520 0.219348 0.301769 0.268358 0.230507 0.252401 0.286109 0.244406 0.193757 0.362915 0.327418 0.362781 0.351910 0.342162</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.78318 -18.77753 -14.21304 -9.98871 -9.98573 -9.98303 -9.97884 -9.97847 -9.97023 -1.11696 -0.98108 -0.97166 -0.96377 -0.95559 -0.94235 -0.93054 -0.76867 -0.73817 -0.69006 -0.64466 -0.59952 -0.56014 -0.55136 -0.51064 -0.49142 -0.48690 -0.48372 -0.47980 -0.46850 -0.45943 -0.44871 -0.43683 -0.42162 -0.41068 -0.39343 -0.38939 -0.37851 -0.36805 -0.32279 -0.31980 -0.31678 -0.31154 -0.30074 -0.27626 -0.27439 -0.25910 -0.25676 -0.25014 -0.24749 -0.24432 -0.23523</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.13095 -0.01162 0.01040 0.03350 0.04006 0.05199 0.06702 0.07455 0.08676 0.09199 0.09454 0.10096 0.10354 0.11802 0.12831 0.13104 0.14026 0.14779 0.15385 0.15641 0.17492 0.18682 0.19691 0.19776 0.22766 0.24046 0.25366 0.25905 0.27246 0.30531 0.31243 0.31401 0.33633 0.35168 0.36151 0.37467 0.37705 0.38884 0.41259 0.41588 0.43380 0.46158 0.48043 0.48623 0.51604 0.52967 0.54379 0.57904 0.59027 0.60096 0.61549 0.62216 0.64262 0.66909 0.68252 0.69594 0.70009 0.72844 0.73740 0.75625 0.76351 0.78344 0.79839 0.81738 0.82490 0.85349 0.86460 0.88130 0.88331 0.90754 0.91621 0.93125 0.94195 0.96253 0.98101 0.99658 1.01595 1.05713 1.07383 1.09500 1.11063 1.13430 1.15259 1.16603 1.17733 1.23213 1.26310 1.31908 1.41044 1.56872 1.58481 1.66298 1.68437 1.70040 1.71530 1.74304 22.38002 22.46376 22.54558 22.57285 22.60945 22.61744 31.25282 41.43360 41.43964 41.48721 41.49102 41.50257 41.51670 41.53521</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="166">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="166">-18.80992 -18.80812 -18.80308 -18.78563 -18.78531 -18.78318 -18.77753 -14.21304 -9.98871 -9.98573 -9.98303 -9.97884 -9.97847 -9.97023 -1.11696 -0.98108 -0.97166 -0.96377 -0.95559 -0.94235 -0.93054 -0.76867 -0.73817 -0.69006 -0.64466 -0.59952 -0.56014 -0.55136 -0.51064 -0.49142 -0.48690 -0.48372 -0.47980 -0.46850 -0.45943 -0.44871 -0.43683 -0.42162 -0.41068 -0.39343 -0.38939 -0.37851 -0.36805 -0.32279 -0.31980 -0.31678 -0.31154 -0.30074 -0.27626 -0.27439 -0.25910 -0.25676 -0.25014 -0.24749 -0.24432 -0.23523 -0.13095 -0.01162 0.01040 0.03350 0.04006 0.05199 0.06702 0.07455 0.08676 0.09199 0.09454 0.10096 0.10354 0.11802 0.12831 0.13104 0.14026 0.14779 0.15385 0.15641 0.17492 0.18682 0.19691 0.19776 0.22766 0.24046 0.25366 0.25905 0.27246 0.30531 0.31243 0.31401 0.33633 0.35168 0.36151 0.37467 0.37705 0.38884 0.41259 0.41588 0.43380 0.46158 0.48043 0.48623 0.51604 0.52967 0.54379 0.57904 0.59027 0.60096 0.61549 0.62216 0.64262 0.66909 0.68252 0.69594 0.70009 0.72844 0.73740 0.75625 0.76351 0.78344 0.79839 0.81738 0.82490 0.85349 0.86460 0.88130 0.88331 0.90754 0.91621 0.93125 0.94195 0.96253 0.98101 0.99658 1.01595 1.05713 1.07383 1.09500 1.11063 1.13430 1.15259 1.16603 1.17733 1.23213 1.26310 1.31908 1.41044 1.56872 1.58481 1.66298 1.68437 1.70040 1.71530 1.74304 22.38002 22.46376 22.54558 22.57285 22.60945 22.61744 31.25282 41.43360 41.43964 41.48721 41.49102 41.50257 41.51670 41.53521</array>
                        <matrix cols="166"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="166">0.00001 0.00001 -0.00004 0.58058 0.00046 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.04771 0.06929 0.00683 -0.01848 0.06125 0.06815 0.01842 0.02291 -0.02576 0.00237 -0.02102 0.00464 0.00072 -0.00784 -0.00502 0.00167 0.00781 0.00468 0.00010 -0.00109 -0.01336 -0.00441 -0.01628 0.00088 0.00091 0.02059 -0.00577 0.00654 -0.02941 0.00874 -0.00003 -0.02644 -0.00042 -0.00068 -0.00241 -0.00231 -0.00140 -0.00176 -0.00156 -0.00071 0.00440 0.00093 -0.01233 -0.04264 0.01574 -0.01304 0.00239 0.00339 -0.02395 0.00216 0.01802 -0.02024 -0.00728 0.01059 -0.00590 0.00812 -0.00393 0.00338 0.00370 -0.00301 -0.00411 -0.00057 -0.01121 0.01018 -0.00563 0.00710 -0.01023 -0.00393 0.00175 0.00471 0.00722 -0.00692 0.00339 -0.00303 -0.00021 0.00877 -0.00702 0.00401 0.00107 -0.00534 -0.00550 0.00976 -0.00960 -0.00020 0.00982 0.00530 -0.00566 -0.00196 -0.00347 -0.01091 0.00549 0.00211 0.00120 0.01598 -0.00001 0.00907 -0.01062 0.00148 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">1.13231 0.85952 0.93834 0.92808 1.13902 0.97753 1.32935 0.40324 0.26349 0.52024 1.13230 0.85953 0.93668 0.92784 1.01115 1.22100 1.21684 0.26529 0.46836 0.45878 1.13235 0.85945 0.94751 0.91351 1.33265 1.01138 1.09476 0.52430 0.22456 0.37922 1.13233 0.85950 0.94030 0.92545 0.98566 1.15858 1.29659 0.25845 0.41543 0.51001 1.13237 0.85949 0.94623 0.91269 1.12332 1.02590 1.28187 0.40830 0.26580 0.49883 1.13276 0.85883 0.99077 0.93327 1.32407 0.91011 1.05175 0.44229 0.21601 0.35889 1.13278 0.85881 0.99437 0.92975 0.96594 1.23412 1.08124 0.22591 0.39271 0.37266 1.15973 0.83056 0.90811 0.58659 0.97707 0.95660 0.95839 0.10954 0.08733 0.26099 1.17442 0.81404 0.74019 0.58483 0.89016 0.73736 0.92677 0.03857 0.01083 0.23002 1.17442 0.81400 0.74002 0.57223 0.81962 0.82949 0.90572 0.00908 0.12237 0.10762 1.17442 0.81407 0.74216 0.55569 0.86696 0.90967 0.78142 0.03450 0.16506 0.05665 1.17444 0.81410 0.74487 0.53555 0.75834 0.90309 0.88777 0.05244 0.12371 0.13310 1.17436 0.81405 0.74572 0.64002 0.81866 0.91997 0.89366 0.07540 0.19113 0.12729 1.17440 0.81422 0.74299 0.62206 0.85760 0.80915 0.92114 0.18709 0.13768 0.12166 0.51650 0.26037 0.51131 0.22894 0.51316 0.21664 0.51601 0.25293 0.50752 0.24836 0.50476 0.20671 0.51137 0.23034 0.51432 0.27683 0.46721 0.14509 0.46582 0.15007 0.47401 0.16624 0.46906 0.15713 0.48519 0.15847</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.491105 -0.497766 -0.419703 -0.482322 -0.454802 -0.218744 -0.188300 0.165091 -0.147180 -0.094565 -0.100599 -0.127416 -0.400242 -0.387992 0.223128 0.259755 0.270200 0.231065 0.244119 0.288526 0.258289 0.208855 0.387697 0.384116 0.359746 0.373808 0.356341</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.65993511e+00 -3.56539381e-01 8.75551861e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2191 -0.9062 2.2254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8554</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4270 7.2363 -0.0378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.3882 11.9507 4.4375 6.4270 7.2363 -0.0378</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.1293 -13.1562 -6.2911 -22.1518 20.4990 1.7150 9.3180 -4.2753 -18.9692 -16.3142</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3734.3391 -800.0284 -350.2554 -71.7857 71.9834 -0.1619 11.6783 -1.1784 3.1487 -717.5630 -618.7039 -211.4193 33.7324 31.9136 -33.2946</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-816.6975254</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.632E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.266E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.1842186,8.8850465,3.2991721,4.7783217,5.3800276,-0.0280709</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13N1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6599351 -0.3565394 0.8755519</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.21001171"
                        y3="2.29084323"
                        z3="0.80586708">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008972 0.000010138 -0.000010913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000722 -0.000004796 0.000013503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019539 0.000015317 0.000012535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000067922 0.000035016 -0.000020695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017205 0.000002887 -0.000016478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017725 0.000059941 0.000009969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001188 0.000019692 -0.000007815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024589 -0.000074111 -0.000036186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025246 -0.000005397 0.000027666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027745 -0.000027654 -0.000059308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005536 -0.000015554 -0.000016169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000072624 0.000014454 0.000060487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011090 0.000027078 0.000001468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000025339 -0.000004592 -0.000005290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001922 -0.000009734 -0.000003045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012917 0.000002391 0.000012736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005840 -0.000000959 0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000672 -0.000008505 0.000001529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000918 0.000000464 -0.000007457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007917 0.000003823 -0.000005139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019778 -0.000010700 0.000014732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013216 -0.000003949 0.000008443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007210 0.000013788 0.000007593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014800 -0.000014623 0.000006037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010764 0.000007588 -0.000013147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006983 -0.000022669 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001817 -0.000009334 0.000020557</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.37695797"
                        y3="1.71920523"
                        z3="0.48266253"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36390391"
                        y3="1.04741736"
                        z3="-1.35773241"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.42959024"
                        y3="-0.23009966"
                        z3="-1.01137184"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.27478158"
                        y3="-2.43780096"
                        z3="0.55872356"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.12277683"
                        y3="-1.75959977"
                        z3="-0.24336604"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.56497018"
                        y3="-0.01917142"
                        z3="0.07867896"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.40922266"
                        y3="-0.56875921"
                        z3="0.15868756"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15358464"
                        y3="0.8840534"
                        z3="0.57309167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44898435"
                        y3="0.84899563"
                        z3="-0.25831589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06105618"
                        y3="0.27536501"
                        z3="-0.157479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0977837"
                        y3="-0.53778065"
                        z3="-0.45832904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27779206"
                        y3="0.22844559"
                        z3="0.79227916"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.28749726"
                        y3="-1.36721088"
                        z3="0.82963881"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.32234499"
                        y3="0.37893112"
                        z3="1.54712819"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.25020242"
                        y3="1.27922507"
                        z3="-1.26096567"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.84717409"
                        y3="-0.74972738"
                        z3="-0.50641944"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.51293943"
                        y3="-1.12035501"
                        z3="-1.20158448"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.02889161"
                        y3="-0.29951656"
                        z3="1.73003968"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66594905"
                        y3="1.23278876"
                        z3="1.01302748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.74730235"
                        y3="-0.7516143"
                        z3="1.61955576"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.33154873"
                        y3="-1.79049293"
                        z3="1.19523025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64096961"
                        y3="2.77839011"
                        z3="0.9770396"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.27059709"
                        y3="1.5819346"
                        z3="0.06458912"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.31726857"
                        y3="2.00635002"
                        z3="-1.08954286"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00186726"
                        y3="-1.02357108"
                        z3="-0.81672541"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.82586525"
                        y3="-3.20864534"
                        z3="0.12819267"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.0666999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13NO7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.21001"
                        y3="2.29084"
                        z3="0.80587"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.37696"
                        y3="1.71921"
                        z3="0.48266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.3639"
                        y3="1.04742"
                        z3="-1.35773"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.42959"
                        y3="-0.2301"
                        z3="-1.01137"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.27478"
                        y3="-2.4378"
                        z3="0.55872"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.12278"
                        y3="-1.7596"
                        z3="-0.24337"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.56497"
                        y3="-0.01917"
                        z3="0.07868"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.40922"
                        y3="-0.56876"
                        z3="0.15869"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15359"
                        y3="0.88405"
                        z3="0.57309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44898"
                        y3="0.8490"
                        z3="-0.25832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06106"
                        y3="0.27537"
                        z3="-0.15748"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09778"
                        y3="-0.53778"
                        z3="-0.45833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27779"
                        y3="0.22845"
                        z3="0.79228"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2875"
                        y3="-1.36721"
                        z3="0.82964"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.32235"
                        y3="0.37893"
                        z3="1.54713"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2502"
                        y3="1.27923"
                        z3="-1.26097"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.84717"
                        y3="-0.74973"
                        z3="-0.50642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.51294"
                        y3="-1.12035"
                        z3="-1.20158"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.02889"
                        y3="-0.29952"
                        z3="1.73004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66595"
                        y3="1.23279"
                        z3="1.01303"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7473"
                        y3="-0.75161"
                        z3="1.61956"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.33155"
                        y3="-1.79049"
                        z3="1.19523"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64097"
                        y3="2.77839"
                        z3="0.97704"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2706"
                        y3="1.58194"
                        z3="0.06459"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.31727"
                        y3="2.00635"
                        z3="-1.08954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00187"
                        y3="-1.02357"
                        z3="-0.81673"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.82587"
                        y3="-3.20865"
                        z3="0.12819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 13 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.0666999999999</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/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;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-23450.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=000103026-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 16 14 12 12 12 12 12 12 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="27">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">0 0 0 0 0 0 0 2 0 0 0 0 0 0 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="27">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">0.000140 0.000045 0.047402 0.021297</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.219670e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">995.8696555455</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="0.210012"
                                 y3="2.290843"
                                 z3="0.805867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.376958"
                                 y3="1.719205"
                                 z3="0.482663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.363904"
                                 y3="1.047417"
                                 z3="-1.357732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.42959"
                                 y3="-0.2301"
                                 z3="-1.011372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.274782"
                                 y3="-2.437801"
                                 z3="0.558724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.122777"
                                 y3="-1.7596"
                                 z3="-0.243366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.56497"
                                 y3="-0.019171"
                                 z3="0.078679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.409223"
                                 y3="-0.568759"
                                 z3="0.158688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.153585"
                                 y3="0.884053"
                                 z3="0.573092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.448984"
                                 y3="0.848996"
                                 z3="-0.258316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.061056"
                                 y3="0.275365"
                                 z3="-0.157479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.097784"
                                 y3="-0.537781"
                                 z3="-0.458329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.277792"
                                 y3="0.228446"
                                 z3="0.792279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.287497"
                                 y3="-1.367211"
                                 z3="0.829639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.322345"
                                 y3="0.378931"
                                 z3="1.547128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.250202"
                                 y3="1.279225"
                                 z3="-1.260966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.847174"
                                 y3="-0.749727"
                                 z3="-0.506419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.512939"
                                 y3="-1.120355"
                                 z3="-1.201584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.028892"
                                 y3="-0.299517"
                                 z3="1.73004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.665949"
                                 y3="1.232789"
                                 z3="1.013027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.747302"
                                 y3="-0.751614"
                                 z3="1.619556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.331549"
                                 y3="-1.790493"
                                 z3="1.19523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.64097"
                                 y3="2.77839"
                                 z3="0.97704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.270597"
                                 y3="1.581935"
                                 z3="0.064589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.317269"
                                 y3="2.00635"
                                 z3="-1.089543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.001867"
                                 y3="-1.023571"
                                 z3="-0.816725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.825865"
                                 y3="-3.208645"
                                 z3="0.128193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.0666999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.669016 0.000000 2.749315 4.222843 0.000000 4.785835 2.672071 4.972886 0.000000 5.879196 4.253536 6.110397 2.713505 0.000000 5.098154 6.547999 3.494966 6.772202 6.483214 0.000000 4.983034 7.167672 3.667112 8.071288 8.218389 2.283140 0.000000 4.339483 6.230540 3.015773 6.946445 6.951926 1.289109 1.282263 0.000000 1.471545 2.376772 2.461207 3.805795 4.558157 4.288362 4.829598 3.869883 0.000000 2.442064 1.472226 3.026619 2.377886 3.847613 5.263648 6.085632 5.078001 1.539652 0.000000 2.390494 3.783437 1.458900 4.598970 5.164659 2.898129 3.524193 2.515233 1.542591 2.576727 0.000000 3.863318 2.461177 3.912168 1.474528 2.455565 5.365940 6.704448 5.541552 2.620181 1.544052 3.275666 0.000000 2.920510 4.897440 2.475571 6.003135 6.163968 2.395597 2.408676 1.522205 2.527738 3.921440 1.544244 4.614844 0.000000 4.429388 3.107146 4.893644 2.446777 1.481313 5.529591 7.024063 5.791400 3.112489 2.607360 3.858143 1.543634 4.836257 0.000000 2.118556 2.674108 3.424693 4.070849 4.198548 4.432612 5.118660 4.092735 1.110124 2.179428 2.197774 2.830972 2.711670 2.725000 0.000000 2.725325 2.122122 2.626147 2.662723 4.607220 5.421523 6.107103 5.209674 2.173131 1.109017 2.750878 2.159660 4.215056 3.528489 3.091414 0.000000 3.372408 4.179586 2.054622 4.337707 4.579808 2.503479 3.833805 2.653151 2.199113 2.808881 1.103775 2.952967 2.165665 3.463019 2.618912 3.014129 0.000000 4.316792 3.412670 3.605530 2.121859 2.817524 4.776681 6.308142 5.136368 3.002494 2.184534 3.108640 1.110794 4.490478 2.187863 3.349745 2.414651 2.488122 0.000000 3.297330 5.004268 3.433770 6.108616 5.837225 2.687519 3.039289 2.108780 2.739082 4.167525 2.197709 4.677091 1.104578 4.536729 2.453989 4.710732 2.569221 4.670413 0.000000 2.682167 5.093996 2.711122 6.587399 6.997993 3.277439 2.459002 2.127893 2.874879 4.323920 2.205091 5.290837 1.099136 5.597344 3.153449 4.528735 3.089827 5.282508 1.807736 0.000000 4.320225 2.744927 5.385422 2.767540 2.060783 6.240540 7.508668 6.330116 3.240040 2.788187 4.326214 2.187511 5.186181 1.101975 2.676527 3.829233 4.176126 3.101363 4.798815 5.797329 0.000000 4.380105 3.730766 4.672988 3.421359 2.144831 4.680976 6.257252 5.004195 2.987951 3.015541 3.438335 2.211484 4.155217 1.107547 2.418414 3.932262 2.953919 2.495337 3.715050 5.015319 1.806565 0.000000 0.995577 2.092830 3.530856 4.558640 5.858379 6.020676 5.977894 5.317628 1.997306 2.429311 3.232516 3.896098 3.880145 4.463047 2.486750 2.761762 4.106438 4.550488 4.143511 3.650464 4.160576 4.625927 0.000000 3.628592 0.996102 4.877223 2.113396 4.049996 7.220521 7.997490 7.018143 3.234405 1.989910 4.529863 2.478332 5.757264 3.201445 3.512454 2.435308 4.766418 3.463369 5.864996 6.021961 2.852580 4.051114 3.029688 0.000000 2.213489 4.025121 0.996821 5.247903 6.599560 4.261250 4.001880 3.544790 2.487432 3.111682 1.982599 4.305069 2.761304 5.297029 3.505547 2.673949 2.856043 4.218876 3.711264 2.614983 5.609485 5.162600 2.949832 4.749807 0.000000 5.599828 3.442609 5.776952 0.997489 2.102513 7.185474 8.671866 7.488828 4.514410 3.214893 5.268304 1.997491 6.602315 2.401597 4.592787 3.615505 4.866670 2.520366 6.586374 7.273165 2.753790 3.430267 5.382205 2.846073 6.127647 0.000000 6.318240 4.960935 6.154364 3.245739 0.990497 6.133851 8.049822 6.770986 4.908074 4.302283 5.227627 2.829775 6.188854 2.042730 4.599097 4.955144 4.465448 2.802327 5.881973 7.118236 2.875298 2.320065 6.429533 4.811599 6.770865 2.655259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13NO7</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="0.360791"
                                 y3="-2.244076"
                                 z3="-0.745119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.256075"
                                 y3="-1.829488"
                                 z3="-0.422979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.436602"
                                 y3="-0.93479"
                                 z3="1.419861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.424956"
                                 y3="0.051929"
                                 z3="1.071661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.402596"
                                 y3="2.265946"
                                 z3="-0.497014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.023787"
                                 y3="1.973772"
                                 z3="0.308153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.568348"
                                 y3="0.323567"
                                 z3="-0.014159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.381639"
                                 y3="0.802601"
                                 z3="-0.094465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.086991"
                                 y3="-0.861887"
                                 z3="-0.511691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.382572"
                                 y3="-0.905442"
                                 z3="0.319032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.088414"
                                 y3="-0.181615"
                                 z3="0.219911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.113818"
                                 y3="0.439615"
                                 z3="0.519531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.300597"
                                 y3="-0.060896"
                                 z3="-0.729155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.352487"
                                 y3="1.256934"
                                 z3="-0.768038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.285373"
                                 y3="-0.367226"
                                 z3="-1.485513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.158748"
                                 y3="-1.323556"
                                 z3="1.32153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.813004"
                                 y3="0.828512"
                                 z3="0.569354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.565499"
                                 y3="1.055881"
                                 z3="1.263457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.020828"
                                 y3="0.451716"
                                 z3="-1.666732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.748651"
                                 y3="-1.039897"
                                 z3="-0.9503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.77398"
                                 y3="0.615265"
                                 z3="-1.558578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.423582"
                                 y3="1.737254"
                                 z3="-1.132852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.459195"
                                 y3="-2.781881"
                                 z3="-0.917051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.156571"
                                 y3="-1.746555"
                                 z3="-0.00531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.447942"
                                 y3="-1.89462"
                                 z3="1.151066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.043884"
                                 y3="0.809617"
                                 z3="0.877183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.001139"
                                 y3="3.062153"
                                 z3="-0.065771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.0666999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,5,3,4,1,2,6,7/E:(13,14)/CRV:13.1,14.1/rA:27OOOOOO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0475265 0.3325208 0.2822520</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= 6105 NPrTT= 31209 LenC2= 5559 LenP2D= 18704.</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= 166 RedAO= T EigKep= 1.92D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 162 163 163 163 163 MxSgAt= 27 MxSgA2= 27.</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">-816.297769544159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.358059936916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060290392757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.504317053248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146257116332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.933015243090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.571301810157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.573590281766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.640575038676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.594746473501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021156191734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.558834250340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035912223161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.668463379887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109629129547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.694684943456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026221563569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697305108734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002620165278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697499424021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194315287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697512740480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013316459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498106906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014633574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697497161916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000944990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498132043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000970127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498182553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498413869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498428812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498429171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498429192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.697498429199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-816.697498429</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.132426106255e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.909987139631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.284177375031e+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=98502779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103540 IEndB=      103540 NGot=   402653184 MDV=   306479054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479054 LenY=   306451057</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=  13861 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652744 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=98407262.</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= 13861 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.33D-15 1.19D-09 XBig12= 1.59D+02 7.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.33D-15 1.19D-09 XBig12= 2.80D+02 6.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.33D-15 1.19D-09 XBig12= 4.17D-01 6.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.33D-15 1.19D-09 XBig12= 2.07D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.33D-15 1.19D-09 XBig12= 1.82D-08 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.33D-15 1.19D-09 XBig12= 1.27D-12 1.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.33D-15 1.19D-09 XBig12= 3.90D-16 1.61D-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 384 with 84 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 98.00 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">118.101 -4.638 100.826 -0.959 3.566 75.083</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">197.184 -38.231 197.933 -4.352 15.798 127.264</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">PT1199.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T07:12:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.80992 -18.80811 -18.80308 -18.78563 -18.78530 -18.78318 -18.77753 -14.21304 -9.98872 -9.98572 -9.98302 -9.97883 -9.97846 -9.97023 -1.11696 -0.98108 -0.97166 -0.96377 -0.95559 -0.94235 -0.93054 -0.76868 -0.73817 -0.69006 -0.64466 -0.59952 -0.56015 -0.55136 -0.51063 -0.49142 -0.48690 -0.48372 -0.47980 -0.46850 -0.45943 -0.44871 -0.43683 -0.42162 -0.41068 -0.39343 -0.38939 -0.37851 -0.36805 -0.32279 -0.31980 -0.31678 -0.31154 -0.30074 -0.27626 -0.27439 -0.25910 -0.25676 -0.25013 -0.24749 -0.24432 -0.23523</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.13095 -0.01160 0.01040 0.03350 0.04005 0.05200 0.06702 0.07455 0.08676 0.09199 0.09454 0.10096 0.10354 0.11802 0.12831 0.13104 0.14026 0.14779 0.15384 0.15641 0.17491 0.18682 0.19691 0.19776 0.22767 0.24046 0.25366 0.25905 0.27246 0.30530 0.31244 0.31401 0.33633 0.35168 0.36151 0.37467 0.37708 0.38882 0.41260 0.41588 0.43383 0.46158 0.48043 0.48624 0.51604 0.52968 0.54379 0.57905 0.59028 0.60097 0.61549 0.62216 0.64264 0.66909 0.68252 0.69594 0.70009 0.72844 0.73741 0.75625 0.76351 0.78345 0.79839 0.81739 0.82490 0.85350 0.86461 0.88129 0.88331 0.90754 0.91622 0.93125 0.94195 0.96253 0.98101 0.99658 1.01595 1.05712 1.07383 1.09499 1.11063 1.13430 1.15259 1.16603 1.17732 1.23214 1.26309 1.31909 1.41044 1.56872 1.58481 1.66297 1.68437 1.70040 1.71530 1.74304 22.38002 22.46376 22.54558 22.57286 22.60945 22.61745 31.25283 41.43360 41.43964 41.48721 41.49103 41.50257 41.51670 41.53521</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O N C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.491139 -0.497799 -0.419645 -0.482343 -0.454803 -0.218745 -0.188309 0.165137 -0.146887 -0.094531 -0.100923 -0.127396 -0.400276 -0.387933 0.223053 0.259728 0.270278 0.231043 0.244145 0.288548 0.258270 0.208820 0.387697 0.384116 0.359742 0.373812 0.356339</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O O O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.103442 -0.113683 -0.059903 -0.108532 -0.098463 -0.218745 -0.188309 0.165137 0.076166 0.165197 0.169355 0.103647 0.132418 0.079157</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67791551e+00 2.56441037e-01 -8.76302912e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18101391e+02 -4.63846671e+00 1.00826211e+02 -9.58653275e-01 3.56631303e+00 7.50829710e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-18.0835 -7.6771 -0.0006 -0.0002 0.0008 5.9922 23.9862 35.2239 54.8383</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">23.6171 34.9565 54.8340 64.1428 82.0202 109.6745 118.3566 138.9558 201.3098 215.9617 254.3383 283.0789 297.7655 304.3819 325.9849 382.7450 410.7369 477.8219 478.1671 515.8535 530.2207 536.4509 571.0221 606.6462 610.6992 626.8376 683.5110 737.7289 828.7983 851.9209 856.3613 895.6213 908.5521 952.4936 993.6044 1022.5486 1025.8135 1042.2846 1065.4965 1083.3100 1087.6823 1142.2075 1155.5007 1192.0129 1219.6062 1233.9406 1246.1907 1265.2305 1298.2712 1305.0567 1312.0149 1320.7481 1328.6421 1331.7957 1345.1774 1371.3151 1378.8585 1396.9044 1401.2371 1430.3031 1439.7247 1454.7426 2963.8235 2970.0014 2996.4456 3001.1529 3033.0777 3055.4777 3099.0007 3138.0561 3462.5796 3482.6785 3491.5466 3500.6210 3570.5970</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.2723 9.4735 8.2251 4.5496 4.4242 6.6364 3.4738 5.4531 6.0423 6.8032 5.3865 5.6338 3.6624 3.5558 1.2295 4.5520 3.0546 3.0840 3.0440 1.7479 2.1093 1.1111 1.2067 2.8017 1.3996 3.5448 3.8955 4.6894 3.2000 3.6492 7.0174 2.8507 2.5067 5.6442 3.0359 2.1621 3.6912 2.3308 3.0272 2.5297 3.1168 1.2608 1.1749 1.1797 1.4124 2.9783 1.1705 1.2573 1.1955 1.3238 1.2877 1.2683 1.4087 1.3214 1.1690 1.4689 1.2951 1.5567 1.7043 2.0261 1.6322 1.0822 1.0838 1.0825 1.0660 1.0853 1.0621 1.0855 1.1010 1.1023 1.0647 1.0646 1.0645 1.0651 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0021 0.0068 0.0146 0.0110 0.0175 0.0470 0.0287 0.0620 0.1443 0.1869 0.2053 0.2660 0.1913 0.1941 0.0770 0.3929 0.3036 0.4149 0.4101 0.2740 0.3494 0.1884 0.2318 0.6075 0.3076 0.8206 1.0723 1.5037 1.2951 1.5604 3.0321 1.3473 1.2191 3.0170 1.7659 1.3320 2.2885 1.4919 2.0249 1.7492 2.1725 0.9692 0.9243 0.9876 1.2378 2.6718 1.0710 1.1859 1.1872 1.3284 1.3060 1.3035 1.4651 1.3809 1.2464 1.6275 1.4508 1.7898 1.9716 2.4421 1.9934 1.3494 5.6094 5.6261 5.6390 5.7594 5.7570 5.9709 6.2297 6.3953 7.5208 7.6081 7.6456 7.6903 8.0122</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">5.4989 0.8569 1.3133 4.2038 6.6351 3.4453 7.1053 3.8127 5.5104 0.9897 7.9176 20.6319 24.7557 41.1603 54.7744 12.1995 2.4626 18.1188 19.5368 59.0407 69.8246 128.9027 162.5304 118.8693 140.7761 27.7652 27.8822 25.9064 6.5530 32.3585 29.5521 1.9082 17.8306 96.5176 71.6771 14.0656 109.1325 22.2444 84.5983 20.6255 12.0509 41.3674 34.7651 77.1521 14.6512 95.6305 25.5556 11.1949 15.9017 20.9067 22.2711 30.9406 9.9903 4.6836 10.9727 74.7904 31.0570 38.6774 5.3921 132.1932 39.8673 5.8905 30.7213 27.6512 47.4295 45.8061 7.8450 14.1390 11.5642 1.9569 60.4562 32.2296 63.2305 34.3569 14.4473</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
