<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000000682</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5519"
                        y3="-1.1095"
                        z3="1.5042"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1155"
                        y3="-1.6256"
                        z3="-0.0567"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5170"
                        y3="-1.8883"
                        z3="-0.7258"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.8738"
                        y3="-0.0150"
                        z3="0.6484"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.7215"
                        y3="1.0443"
                        z3="-0.2706"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3622"
                        y3="1.0236"
                        z3="-0.9446"/>
                  <atom elementType="C" id="a7" x3="2.3701" y3="0.6879" z3="0.1588"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0403"
                        y3="0.6606"
                        z3="-0.5558"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5807"
                        y3="-0.5249"
                        z3="-0.8751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7822"
                        y3="1.6625"
                        z3="0.1850"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4072"
                        y3="-0.7938"
                        z3="0.4952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9672"
                        y3="-0.8291"
                        z3="-0.4668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0408"
                        y3="1.4890"
                        z3="0.6021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7264"
                        y3="0.2183"
                        z3="0.3019"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6297"
                        y3="0.4803"
                        z3="-1.8626"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4206"
                        y3="2.0881"
                        z3="-1.2089"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1545"
                        y3="1.2472"
                        z3="1.0767"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0391"
                        y3="-1.2827"
                        z3="-1.4294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2810"
                        y3="2.5993"
                        z3="0.4116"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7603"
                        y3="2.0421"
                        z3="-0.4766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9428"
                        y3="0.5723"
                        z3="-1.1471"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5742"
                        y3="2.2518"
                        z3="1.1555"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5773"
                        y3="-2.0665"
                        z3="1.7182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</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/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/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-27979.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=000000682.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">000000682</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 23 11 12 14 7 20 21 7 8 15 16 11 17 9 10 12 18 13 19 14 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3599 0.981 1.224 1.2212 1.2211 1.4621 1.0196 1.0198 1.5317 1.5 1.0998 1.0984 1.5199 1.0963 1.3414 1.4502 1.477 1.0839 1.3372 1.0863 1.5048 1.4747 1.0829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">11 7 7 20 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 8 8 12 8 8 13 1 1 2 3 3 9 10 10 14 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 20 21 21 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 2 7 7 9 14 14 14 22 22 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">111.8427 109.455 109.8874 105.7259 112.0555 109.4507 110.5344 108.9196 110.2811 105.3664 110.0734 106.2652 107.6569 112.9033 111.2192 108.4724 121.928 116.3313 121.7407 119.6289 122.5686 117.8025 123.4504 117.7945 118.7549 122.7347 112.0364 125.2285 122.8631 119.0076 118.1293 119.0693 122.1152 118.8155 119.0819 122.9366 117.9814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">23 23 20 20 20 21 21 21 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 3 3 9 9 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 7 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 1 2 1 2 1 2 12 18 12 18 13 19 13 19 3 14 3 14 14 22 14 22 4 13 4 13 4 12 4 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-0.2857 179.9281 59.5132 -177.9229 -61.8671 -56.1741 66.3898 -177.5543 179.3539 60.7922 -61.4172 58.4169 -60.1449 177.6457 -57.2017 -175.7634 62.0272 -93.2275 86.7917 28.0161 -151.9647 143.1858 -36.795 147.5317 -32.2482 -91.7113 88.5089 32.0265 -147.7533 -179.9775 -0.0696 0.0023 179.9102 179.9978 -0.1946 0.0169 179.8246 179.9986 -0.0281 0.0863 -179.9404 -0.0074 179.9059 -179.8133 0.0999 -0.0104 -179.9894 -179.9848 0.0363 -179.9971 -0.019 0.0868 -179.9351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4860 LenP2D= 16985.</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= 158 RedAO= T EigKep= 4.99D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 14 out of a maximum of 123</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="63">0.00096 0.00348 0.00354 0.00708 0.00895 0.01152 0.01466 0.01686 0.01817 0.02026 0.02206 0.02233 0.02303 0.03555 0.03951 0.04147 0.04206 0.05073 0.05276 0.05587 0.06299 0.09297 0.13005 0.15593 0.15777 0.15999 0.16002 0.16081 0.16389 0.17486 0.18223 0.21756 0.21996 0.23335 0.24553 0.24847 0.24974 0.25052 0.25455 0.26125 0.26542 0.30528 0.31483 0.32893 0.33687 0.33777 0.33870 0.34188 0.34474 0.35318 0.35565 0.35706 0.36984 0.38638 0.44411 0.45193 0.51016 0.54455 0.54961 0.57844 0.87305 0.94872 0.96458</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.31301558D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00144604 0.00000236 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">2.62805 1.88348 2.36247 2.39574 2.38973 2.74698 1.92634 1.93165 3.02375 2.85215 2.08707 2.09236 2.88739 2.08435 2.60903 2.78882 2.77880 2.07216 2.59140 2.07521 2.95277 2.79418 2.07011 1.92144 2.04898 2.01916 2.02557 1.99245 1.86814 1.83873 1.94204 1.92950 1.88712 1.98269 1.88079 1.92407 1.88485 1.89443 1.89491 2.13112 2.05748 2.09405 2.13000 2.11988 2.03330 2.14304 2.05103 2.08908 2.15326 1.95204 2.17739 2.13680 2.09786 2.04851 2.10964 2.13376 2.03978 2.10992 2.13221 2.04105 -0.03036 3.07859 1.15913 -3.03666 -0.97143 -1.33620 0.75120 2.81643 -3.12351 1.07459 -0.97661 1.00256 -1.08253 -3.13372 -1.00336 -3.08844 1.14355 -1.81527 1.29089 0.30144 -2.87558 2.39868 -0.77834 2.45408 -0.72070 -1.68068 1.42773 0.37021 -2.80457 3.09877 -0.04271 -0.00667 3.13503 -3.11060 0.04012 -0.00365 -3.13612 -3.13616 0.00781 0.00532 -3.13389 0.01221 -3.13250 -3.13870 -0.00023 0.00424 -3.13877 -3.13968 0.00050 3.12994 -0.01021 -0.00869 3.13434</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">-0.00014 0.00000 0.00007 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">-0.00015 -0.00003 0.00003 -0.00008 -0.00008 0.00015 0.00008 0.00010 0.00002 0.00006 -0.00002 -0.00002 0.00011 0.00001 -0.00002 -0.00002 0.00010 -0.00003 0.00001 0.00000 -0.00017 0.00011 -0.00002 -0.00001 -0.00019 -0.00049 -0.00055 -0.00017 0.00010 0.00014 0.00000 -0.00007 0.00003 0.00006 -0.00025 0.00021 0.00013 -0.00003 -0.00013 0.00004 -0.00010 0.00007 -0.00010 -0.00001 0.00011 0.00001 0.00004 -0.00005 0.00008 0.00003 -0.00011 -0.00006 0.00001 0.00005 -0.00008 0.00000 0.00008 0.00000 -0.00004 0.00004 0.00014 0.00003 -0.00394 -0.00391 -0.00410 -0.00188 -0.00186 -0.00205 0.00038 0.00057 0.00067 0.00042 0.00061 0.00071 0.00028 0.00047 0.00057 -0.00121 -0.00102 -0.00121 -0.00102 -0.00122 -0.00103 0.00130 0.00119 0.00130 0.00118 0.00126 0.00115 0.00022 0.00020 0.00003 0.00001 -0.00014 -0.00013 0.00005 0.00006 -0.00001 -0.00007 0.00001 -0.00005 -0.00008 -0.00009 -0.00009 -0.00010 -0.00016 -0.00003 -0.00010 0.00003 0.00018 0.00004 0.00018 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">-0.00016 0.00001 0.00005 0.00003 0.00002 -0.00008 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00020 -0.00011 -0.00010 0.00000 0.00006 0.00003 -0.00011 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00006 -0.00007 -0.00006 0.00008 0.00004 0.00000 -0.00004 0.00005 0.00003 -0.00008 0.00000 -0.00002 0.00002 -0.00003 0.00008 -0.00005 0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00002 -0.00013 0.00004 -0.00066 -0.00075 -0.00062 -0.00035 -0.00044 -0.00031 -0.00006 -0.00001 -0.00004 -0.00017 -0.00012 -0.00015 -0.00009 -0.00005 -0.00007 -0.00037 -0.00042 -0.00026 -0.00031 -0.00028 -0.00032 0.00058 0.00074 0.00053 0.00069 0.00046 0.00063 -0.00009 -0.00001 -0.00005 0.00004 0.00007 0.00008 0.00003 0.00004 0.00010 0.00006 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00006 -0.00009 0.00010 -0.00004 -0.00012 0.00003 -0.00016 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">-0.00030 -0.00002 0.00008 -0.00005 -0.00006 0.00007 0.00008 0.00010 0.00003 0.00008 -0.00001 0.00000 0.00011 0.00003 -0.00003 0.00002 0.00009 -0.00002 0.00000 0.00000 -0.00014 0.00010 -0.00002 0.00020 -0.00030 -0.00059 -0.00055 -0.00012 0.00013 0.00003 0.00004 -0.00007 0.00000 0.00004 -0.00024 0.00027 0.00006 -0.00009 -0.00005 0.00008 -0.00010 0.00003 -0.00005 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00005 0.00011 -0.00016 -0.00004 0.00001 0.00003 -0.00005 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00006 -0.00459 -0.00465 -0.00471 -0.00224 -0.00230 -0.00236 0.00032 0.00055 0.00063 0.00026 0.00049 0.00057 0.00019 0.00042 0.00050 -0.00159 -0.00144 -0.00147 -0.00133 -0.00150 -0.00136 0.00188 0.00193 0.00183 0.00188 0.00173 0.00178 0.00013 0.00019 -0.00001 0.00005 -0.00007 -0.00005 0.00007 0.00010 0.00009 -0.00001 0.00003 -0.00007 -0.00010 -0.00007 -0.00012 -0.00009 -0.00010 -0.00011 0.00000 -0.00001 0.00005 0.00007 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">2.62775 1.88346 2.36255 2.39569 2.38967 2.74705 1.92642 1.93175 3.02378 2.85223 2.08706 2.09235 2.88750 2.08438 2.60900 2.78884 2.77889 2.07213 2.59140 2.07521 2.95263 2.79428 2.07009 1.92163 2.04868 2.01857 2.02501 1.99234 1.86826 1.83876 1.94208 1.92943 1.88712 1.98273 1.88054 1.92434 1.88492 1.89435 1.89486 2.13119 2.05737 2.09408 2.12995 2.11990 2.03333 2.14305 2.05104 2.08906 2.15331 1.95215 2.17723 2.13676 2.09787 2.04855 2.10959 2.13380 2.03980 2.10993 2.13217 2.04108 -0.03034 3.07865 1.15454 -3.04131 -0.97614 -1.33843 0.74890 2.81408 -3.12319 1.07514 -0.97597 1.00281 -1.08204 -3.13316 -1.00317 -3.08802 1.14405 -1.81686 1.28945 0.29996 -2.87691 2.39718 -0.77969 2.45596 -0.71877 -1.67886 1.42961 0.37194 -2.80279 3.09890 -0.04252 -0.00668 3.13508 -3.11067 0.04008 -0.00358 -3.13602 -3.13607 0.00779 0.00536 -3.13396 0.01211 -3.13257 -3.13883 -0.00032 0.00413 -3.13889 -3.13968 0.00049 3.13000 -0.01015 -0.00867 3.13437</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">0.000142 0.000019 0.007463 0.001446</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.083688e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 23 11 12 14 7 20 21 7 8 15 16 11 17 9 10 12 18 13 19 14 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3907 0.9967 1.2502 1.2678 1.2646 1.4536 1.0194 1.0222 1.6001 1.5093 1.1044 1.1072 1.5279 1.103 1.3806 1.4758 1.4705 1.0965 1.3713 1.0982 1.5625 1.4786 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">11 7 7 20 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 8 8 12 8 8 13 1 1 2 3 3 9 10 10 14 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 20 21 21 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 2 7 7 9 14 14 14 22 22 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.0903 117.3978 115.6893 116.0564 114.1591 107.0363 105.3514 111.2709 110.5521 108.1242 113.5997 107.7611 110.2412 107.9942 108.5431 108.5704 122.104 117.8847 119.9802 122.0401 121.4601 116.4998 122.7871 117.5151 119.6957 123.3726 111.8435 124.7551 122.4298 120.1988 117.3712 120.8734 122.2556 116.8708 120.8897 122.1667 116.9435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">23 23 20 20 20 21 21 21 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 3 3 9 9 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">2 7 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 1 2 1 2 1 2 12 18 12 18 13 19 13 19 3 14 3 14 14 22 14 22 4 13 4 13 4 12 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-1.7395 176.3902 66.4132 -173.9877 -55.6587 -76.5584 43.0407 161.3697 -178.9641 61.5696 -55.9554 57.4422 -62.0241 -179.549 -57.4881 -176.9545 65.5206 -104.0075 73.9626 17.2711 -164.7588 137.4343 -44.5956 140.6082 -41.2929 -96.296 81.8029 21.2114 -160.6898 177.5466 -2.4472 -0.3821 179.6242 -178.2241 2.2989 -0.2092 -179.6862 -179.689 0.4473 0.3051 -179.5587 0.6996 -179.4791 -179.8344 -0.0131 0.2427 -179.8384 -179.8903 0.0285 179.3326 -0.5851 -0.498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.5519"
                                 y3="-1.1095"
                                 z3="1.5042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.1155"
                                 y3="-1.6256"
                                 z3="-0.0567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5170"
                                 y3="-1.8883"
                                 z3="-0.7258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.8738"
                                 y3="-0.0150"
                                 z3="0.6484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.7215"
                                 y3="1.0443"
                                 z3="-0.2706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3622"
                                 y3="1.0236"
                                 z3="-0.9446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.3701" y3="0.6879" z3="0.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0403"
                                 y3="0.6606"
                                 z3="-0.5558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5807"
                                 y3="-0.5249"
                                 z3="-0.8751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7822"
                                 y3="1.6625"
                                 z3="0.1850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4072"
                                 y3="-0.7938"
                                 z3="0.4952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9672"
                                 y3="-0.8291"
                                 z3="-0.4668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0408"
                                 y3="1.4890"
                                 z3="0.6021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7264"
                                 y3="0.2183"
                                 z3="0.3019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.6297"
                                 y3="0.4803"
                                 z3="-1.8626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.4206"
                                 y3="2.0881"
                                 z3="-1.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1545"
                                 y3="1.2472"
                                 z3="1.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0391"
                                 y3="-1.2827"
                                 z3="-1.4294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.2810"
                                 y3="2.5993"
                                 z3="0.4116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.7603"
                                 y3="2.0421"
                                 z3="-0.4766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.9428"
                                 y3="0.5723"
                                 z3="-1.1471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.5742"
                                 y3="2.2518"
                                 z3="1.1555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5773"
                                 y3="-2.0665"
                                 z3="1.7182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3759358 0.4092011 0.3613337</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.16474 -0.06522 -0.05110 -0.04134 0.02721 0.03938 0.06695 0.07235 0.09082 0.09846 0.10538 0.12671 0.12944 0.14122 0.14292 0.15426 0.16134 0.17680 0.18428 0.19749 0.20406 0.20744 0.23161 0.24403 0.24917 0.27790 0.28595 0.29273 0.30361 0.31137 0.32014 0.32383 0.33144 0.33682 0.35467 0.36912 0.37743 0.38153 0.39856 0.41186 0.42900 0.44014 0.44599 0.46163 0.46813 0.48078 0.48946 0.50292 0.51201 0.51573 0.52944 0.54329 0.56828 0.58367 0.59620 0.63160 0.63647 0.65125 0.67883 0.70993 0.71833 0.72301 0.75369 0.76533 0.76999 0.79519 0.80068 0.80916 0.82762 0.85075 0.87239 0.89529 0.90491 0.93768 0.94505 0.97221 0.97820 0.99352 1.00726 1.02524 1.06858 1.08958 1.12430 1.16830 1.20089 1.30381 1.31616 1.41404 1.48369 1.60900 1.66556 1.68526 1.71322 22.26605 22.39650 22.50029 22.52339 22.56213 22.58971 22.64119 22.68805 22.74454 31.46351 41.44999 41.52344 41.52479 41.53825</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  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">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13230 0.85941 0.95207 0.87271 1.20702 1.10807 1.15963 0.43155 0.30328 0.37275 1.13250 0.85918 0.97696 0.83738 1.07490 1.18989 1.12964 0.31962 0.30807 0.37427 1.13251 0.85912 0.98240 0.84528 1.26867 1.09195 1.01677 0.36738 0.23449 0.33567 1.13252 0.85911 0.98354 0.84467 1.07356 1.29713 1.00398 0.20429 0.40049 0.32448 1.15941 0.83092 0.84838 0.79380 1.01484 0.96714 1.07776 0.30650 0.15254 0.33432 1.17423 0.81405 0.72519 0.69195 0.87203 0.93562 0.89441 0.10311 0.25563 0.15636 1.17431 0.81407 0.73877 0.56344 0.81889 0.87934 0.92505 0.02887 0.15629 0.14883 1.17439 0.81385 0.76360 0.36150 0.89576 0.91332 0.78644 -0.12593 -0.23940 0.06953 1.17433 0.81390 0.75057 0.58229 0.89417 0.92624 0.82189 0.16596 0.15862 0.23527 1.17439 0.81392 0.76144 0.52673 0.93255 0.91049 0.78038 0.06037 0.15886 0.17395 1.17459 0.81390 0.81229 0.19753 0.76446 0.92852 0.76623 0.12340 0.12559 0.11348 1.17450 0.81376 0.79498 0.33389 0.90834 0.85692 0.76132 0.08949 0.07163 0.14043 1.17438 0.81396 0.75844 0.53599 0.92696 0.89697 0.80557 0.05222 0.13325 0.20509 1.17451 0.81377 0.79656 0.35273 0.85835 0.90780 0.75800 0.07198 0.09124 0.14085 0.51335 0.24744 0.51454 0.25038 0.51649 0.19947 0.51500 0.20283 0.51999 0.23942 0.51091 0.22313 0.50514 0.22105 0.51440 0.21642 0.47565 0.13585</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3849 -3.4034 -5.7997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.3212 12.5178 10.8033 -1.3849 -3.4034 -5.7997</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.0739 13.0616 2.0285 9.8930 49.0481 -23.3731 4.8036 -9.7226 20.1678 -12.6011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3391.6701 -684.6926 -323.4153 0.6488 -22.8901 -19.6281 -29.8576 10.8976 -10.4635 -604.2720 -483.8141 -150.8492 -48.4988 -5.4597 -17.6163</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.6088"
                                 y3="-0.921131"
                                 z3="1.638625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.011433"
                                 y3="-1.614576"
                                 z3="-0.082273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.645864"
                                 y3="-1.918318"
                                 z3="-0.919157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.95779"
                                 y3="-0.04364"
                                 z3="0.779064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.78297"
                                 y3="1.106146"
                                 z3="-0.285483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.345373"
                                 y3="0.974419"
                                 z3="-1.044787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.426805"
                                 y3="0.771614"
                                 z3="0.116979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.07093"
                                 y3="0.654173"
                                 z3="-0.633097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.701407"
                                 y3="-0.511871"
                                 z3="-1.019117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.767545"
                                 y3="1.61281"
                                 z3="0.246489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.411356"
                                 y3="-0.700926"
                                 z3="0.524409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.062182"
                                 y3="-0.847157"
                                 z3="-0.573942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.041334"
                                 y3="1.405109"
                                 z3="0.709972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.787165"
                                 y3="0.178585"
                                 z3="0.355456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.665648"
                                 y3="0.349973"
                                 z3="-1.897579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.432375"
                                 y3="2.036888"
                                 z3="-1.344024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.125777"
                                 y3="1.379836"
                                 z3="0.986483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.208917"
                                 y3="-1.238055"
                                 z3="-1.676769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.230344"
                                 y3="2.529487"
                                 z3="0.52408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.981634"
                                 y3="2.083069"
                                 z3="-0.498283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.254768"
                                 y3="0.414062"
                                 z3="-0.871395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.553368"
                                 y3="2.126661"
                                 z3="1.355887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.570808"
                                 y3="-1.89526"
                                 z3="1.846062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.325883 0.000000 5.063477 5.726923 0.000000 5.700505 7.195819 2.849477 0.000000 3.541054 2.835294 7.132940 7.897761 0.000000 3.295937 3.225692 4.930891 5.699685 2.556516 0.000000 2.418661 2.464832 5.834491 6.470397 1.453641 1.600101 0.000000 3.234779 3.866729 3.651004 4.193903 3.895852 1.509292 2.610572 0.000000 3.545158 3.984824 2.401874 3.749230 4.823467 2.529630 3.567038 1.380642 0.000000 3.742448 4.980440 4.166015 3.633886 4.609435 2.557217 3.305791 1.475780 2.473944 0.000000 1.390706 1.250165 5.398278 6.408033 2.408892 2.530904 1.527943 3.055791 3.479585 3.941576 0.000000 4.286844 5.154827 1.267772 2.463654 6.169636 3.892463 4.821700 2.494509 1.470479 2.898384 4.608720 0.000000 4.426880 5.939411 3.750291 2.403424 5.916319 3.838549 4.551617 2.500046 2.908602 1.371312 4.929124 2.592599 0.000000 4.709608 6.085292 2.457968 1.264591 6.666172 4.435302 5.253003 2.929395 2.591634 2.479464 5.275103 1.562538 1.478616 0.000000 3.758148 2.994316 4.969064 6.240385 2.766533 1.104429 2.194445 2.169598 2.667849 3.480260 2.743446 4.133020 4.653424 4.993304 0.000000 4.204426 4.173563 5.697034 6.155483 2.740819 1.107227 2.173554 2.162693 3.339874 2.747584 3.456164 4.595941 4.084691 4.913862 1.790676 0.000000 2.446836 3.300474 6.105558 6.251327 2.106915 2.213470 1.102991 2.824031 3.948918 2.995527 2.150497 4.993338 4.176352 5.096882 3.096797 2.518687 0.000000 3.794255 3.613148 2.641107 4.638081 4.833851 2.776736 3.768730 2.165368 1.096538 3.484023 3.464032 2.191717 4.005072 3.575496 2.466695 3.678289 4.404209 0.000000 4.065886 5.296229 5.263140 4.536502 4.334511 2.713386 3.211898 2.209360 3.442850 1.098152 4.173026 3.995373 2.139736 3.477429 3.769549 2.548941 2.662109 4.363321 0.000000 4.384283 3.845379 7.753191 8.317990 1.019378 2.911639 2.125078 4.299209 5.379206 4.830168 3.355935 6.717117 6.180263 7.083260 3.213323 2.686286 2.478562 5.475346 4.357209 0.000000 3.883825 2.506785 7.284299 8.389256 1.022187 2.967936 2.108597 4.338906 5.044091 5.283019 2.567029 6.448490 6.566872 7.151884 2.785804 3.289809 2.986140 4.827277 5.151564 1.731878 0.000000 5.166490 6.858000 4.641792 2.648647 6.624555 4.721342 5.307839 3.505249 4.004029 2.164248 5.773654 3.578979 1.095455 2.202391 5.616205 4.814947 4.752747 5.100467 2.500122 6.793091 7.365086 0.000000 0.996694 2.423357 5.042548 5.927257 4.294832 4.079569 3.291606 3.916777 3.909729 4.509222 1.969701 4.489271 5.023017 5.051204 4.366339 5.065332 3.431197 4.001209 4.956830 5.209140 4.463316 5.781431 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3211340 0.3883270 0.3541949</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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4852 LenP2D= 16830.</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= 158 RedAO= T EigKep= 5.54D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 156 156 MxSgAt= 23 MxSgA2= 23.</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">-702.763652253927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.853789958744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090137704817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.950800468651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097010509907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.277181883726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.673618584926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.017899122487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.740717238762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067367003590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049467881102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.077789969972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010422966382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079773804607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001983834636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079933521187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159716580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079946899622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013378434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079950239593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003339971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969421672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019182079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969599033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969604147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969640023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969658126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969658913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969658994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969659032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.079969659011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-703.079969659</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.010259154958e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.380472856129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.108817960236e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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">1.41424853e+00 1.92617177e+00 -2.07489102e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017202729 0.009865045 0.018665705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021861793 -0.025005890 -0.021393600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027147092 -0.059426788 -0.016373500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061810560 -0.008288414 0.020759938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008769124 0.008260017 -0.003116378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017651108 -0.007393557 -0.011196007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016080238 0.003832030 0.006352193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016849884 0.023775299 -0.005848023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021086766 -0.020840238 -0.001384077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018476239 0.012170551 0.000647293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009310244 0.019267264 0.002859688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043085649 0.028451418 -0.002009903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023150962 -0.006942690 0.006274804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034633358 0.027749777 -0.001723096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004871948 -0.004376290 -0.001962009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002969899 0.006015828 0.003989431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004569445 0.000887503 0.003788646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002763593 -0.006000716 -0.004916371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005632281 0.006474928 0.000511021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172265 0.012177139 0.004543632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007429998 -0.012590226 -0.004277373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006349085 0.004229169 0.004038476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681721 -0.012291157 0.001769508</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061810560</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017461571</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">-703.102208388008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263444534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055056526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102262815164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000629370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263724153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000908990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263835766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263912081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263914273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263914409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263914473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263914475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102263914472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-703.102263914</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.999202811085e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.346457036683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.092610555340e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.835329 -18.790640 -18.781835 -18.776079 -14.006999 -10.060392 -10.006234 -10.001994 -9.983271 -9.964212 -9.956357 -9.941338 -9.939412 -9.933404 -1.041652 -0.978317 -0.962107 -0.954322 -0.844332 -0.802511 -0.731658 -0.698908 -0.667049 -0.625394 -0.570293 -0.567141 -0.536904 -0.510634 -0.468910 -0.463407 -0.454357 -0.440974 -0.427772 -0.420079 -0.410941 -0.400409 -0.396149 -0.381273 -0.379406 -0.366665 -0.359542 -0.352422 -0.340013 -0.338868 -0.313446 -0.297117 -0.258911 -0.243802 -0.241213 -0.210184 -0.205292 -0.168466 -0.075579 -0.054588 -0.053287 0.019951 0.040424 0.061033 0.066237 0.089114 0.097396 0.101780 0.120069 0.123284 0.134246 0.141299 0.149291 0.157233 0.163869 0.171514 0.180849 0.191269 0.202785 0.219490 0.236924 0.243543 0.260344 0.275339 0.289982 0.301308 0.305899 0.316230 0.319845 0.324612 0.333169 0.341769 0.360222 0.369950 0.372053 0.399273 0.407800 0.413550 0.432521 0.437119 0.443161 0.458903 0.462628 0.471638 0.490830 0.495320 0.500300 0.510857 0.514674 0.554381 0.580124 0.585909 0.597122 0.622434 0.662217 0.668500 0.691813 0.712310 0.718530 0.755530 0.761451 0.774078 0.791065 0.795105 0.810106 0.815279 0.833613 0.867602 0.881072 0.895527 0.940963 0.946122 0.962628 0.973668 0.992770 0.999787 1.034037 1.059743 1.077723 1.119222 1.174713 1.191673 1.260910 1.303370 1.387480 1.432096 1.616135 1.655537 1.689710 1.705049 22.257829 22.384323 22.503565 22.514587 22.537504 22.577217 22.623673 22.669997 22.714958 31.449668 41.442483 41.515434 41.517927 41.537579</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.115754 29.117014 29.116806 29.116923 22.048851 15.956846 15.955397 15.955302 15.959254 15.955606 15.954623 15.953723 15.955840 15.952966 2.513952 2.569062 2.844665 2.756763 1.774496 1.556505 1.598270 1.683906 1.738280 1.718951 1.477890 1.806189 1.648628 1.264962 1.334731 1.319569 1.384916 2.228405 1.608920 1.531265 1.577166 1.364093 1.809834 1.557356 2.093651 1.634674 1.975976 1.998135 1.526422 1.724515 1.468498 2.303473 2.390263 1.557863 2.432990 1.848933 2.221068 1.935522 2.323357 1.764293 1.740590 1.581775 1.266805 1.901564 1.299326 1.311690 1.372631 1.737409 1.508451 1.452991 1.483991 1.906374 1.426645 1.672481 1.850400 1.610714 1.931816 1.461146 1.347286 1.534154 1.637841 1.451956 1.652267 1.720758 1.837159 2.020431 1.366237 1.682822 1.738172 2.229175 1.885150 2.024101 1.911621 2.134002 1.721413 1.599064 2.125255 2.100766 2.145331 1.842075 2.524728 2.074663 2.532049 2.681888 1.978425 2.531757 2.135606 2.352874 2.287688 2.327358 2.542026 2.427042 2.131164 2.339824 2.241531 2.688332 2.458186 2.265292 2.410686 2.570184 2.404105 2.842258 2.498528 2.708186 2.606787 2.607902 2.639173 2.782711 2.782784 3.017974 2.876375 2.711636 3.004071 3.049739 2.724559 2.936211 2.854152 2.892956 2.967464 2.597116 2.790057 2.786818 3.022825 2.757531 2.929666 3.233133 4.800089 5.141213 5.200492 5.174549 57.417953 57.407369 57.414030 57.403609 57.385501 57.391318 57.387868 57.402832 57.384451 80.072866 105.853307 105.841554 105.843901 105.841470</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.999202811085D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1844.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T03:40:32.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.398780 -0.202402 -0.134251 -0.123782 -0.485614 -0.622580 -0.247868 0.586933 -0.523252 -0.293073 0.180017 0.054740 -0.302825 0.034212 0.239206 0.235084 0.284038 0.282165 0.240589 0.265963 0.273802 0.269179 0.388499</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="46">-10.06039 -10.00623 -10.00199 -9.98327 -9.96421 -9.95636 -9.94134 -9.93941 -9.93340 -1.04165 -0.97832 -0.96211 -0.95432 -0.84433 -0.80251 -0.73166 -0.69891 -0.66705 -0.62539 -0.57029 -0.56714 -0.53690 -0.51063 -0.46891 -0.46341 -0.45436 -0.44097 -0.42777 -0.42008 -0.41094 -0.40041 -0.39615 -0.38127 -0.37941 -0.36667 -0.35954 -0.35242 -0.34001 -0.33887 -0.31345 -0.29712 -0.25891 -0.24380 -0.24121 -0.21018 -0.20529</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.16847 -0.07558 -0.05459 -0.05329 0.01995 0.04042 0.06103 0.06624 0.08911 0.09740 0.10178 0.12007 0.12328 0.13425 0.14130 0.14929 0.15723 0.16387 0.17151 0.18085 0.19127 0.20278 0.21949 0.23692 0.24354 0.26034 0.27534 0.28998 0.30131 0.30590 0.31623 0.31985 0.32461 0.33317 0.34177 0.36022 0.36995 0.37205 0.39927 0.40780 0.41355 0.43252 0.43712 0.44316 0.45890 0.46263 0.47164 0.49083 0.49532 0.50030 0.51086 0.51467 0.55438 0.58012 0.58591 0.59712 0.62243 0.66222 0.66850 0.69181 0.71231 0.71853 0.75553 0.76145 0.77408 0.79106 0.79510 0.81011 0.81528 0.83361 0.86760 0.88107 0.89553 0.94096 0.94612 0.96263 0.97367 0.99277 0.99979 1.03404 1.05974 1.07772 1.11922 1.17471 1.19167 1.26091 1.30337 1.38748 1.43210 1.61614 1.65554 1.68971 1.70505 22.25783 22.38432 22.50356 22.51459 22.53750 22.57722 22.62367 22.67000 22.71496 31.44967 41.44248 41.51543 41.51793 41.53758</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.83533 -18.79064 -18.78184 -18.77608 -14.00700 -10.06039 -10.00623 -10.00199 -9.98327 -9.96421 -9.95636 -9.94134 -9.93941 -9.93340 -1.04165 -0.97832 -0.96211 -0.95432 -0.84433 -0.80251 -0.73166 -0.69891 -0.66705 -0.62539 -0.57029 -0.56714 -0.53690 -0.51063 -0.46891 -0.46341 -0.45436 -0.44097 -0.42777 -0.42008 -0.41094 -0.40041 -0.39615 -0.38127 -0.37941 -0.36667 -0.35954 -0.35242 -0.34001 -0.33887 -0.31345 -0.29712 -0.25891 -0.24380 -0.24121 -0.21018 -0.20529 -0.16847 -0.07558 -0.05459 -0.05329 0.01995 0.04042 0.06103 0.06624 0.08911 0.09740 0.10178 0.12007 0.12328 0.13425 0.14130 0.14929 0.15723 0.16387 0.17151 0.18085 0.19127 0.20278 0.21949 0.23692 0.24354 0.26034 0.27534 0.28998 0.30131 0.30590 0.31623 0.31985 0.32461 0.33317 0.34177 0.36022 0.36995 0.37205 0.39927 0.40780 0.41355 0.43252 0.43712 0.44316 0.45890 0.46263 0.47164 0.49083 0.49532 0.50030 0.51086 0.51467 0.55438 0.58012 0.58591 0.59712 0.62243 0.66222 0.66850 0.69181 0.71231 0.71853 0.75553 0.76145 0.77408 0.79106 0.79510 0.81011 0.81528 0.83361 0.86760 0.88107 0.89553 0.94096 0.94612 0.96263 0.97367 0.99277 0.99979 1.03404 1.05974 1.07772 1.11922 1.17471 1.19167 1.26091 1.30337 1.38748 1.43210 1.61614 1.65554 1.68971 1.70505 22.25783 22.38432 22.50356 22.51459 22.53750 22.57722 22.62367 22.67000 22.71496 31.44967 41.44248 41.51543 41.51793 41.53758</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="158">1.13238 0.85934 0.95621 0.88682 1.20416 1.10737 1.13252 0.44487 0.31971 0.36059 1.13255 0.85914 0.97833 0.85143 1.06247 1.16862 1.14196 0.34828 0.30356 0.38159 1.13260 0.85905 0.98555 0.86735 1.24279 1.04838 1.04868 0.37695 0.25223 0.35214 1.13260 0.85904 0.98663 0.86528 1.04293 1.26401 1.03244 0.22426 0.40544 0.33835 1.15916 0.83135 0.82034 0.75421 0.97296 0.96823 1.17361 0.25859 0.16842 0.47913 1.17430 0.81408 0.72479 0.70742 0.85395 0.93363 0.87958 0.08038 0.26698 0.16097 1.17438 0.81413 0.73673 0.57674 0.81015 0.87330 0.90480 0.01707 0.13115 0.12721 1.17447 0.81393 0.76363 0.40025 0.88567 0.88184 0.79037 -0.10708 -0.18677 0.02534 1.17438 0.81396 0.75110 0.58958 0.88396 0.89979 0.83276 0.16696 0.15907 0.23719 1.17445 0.81397 0.76055 0.55814 0.91333 0.88810 0.78629 0.07175 0.16078 0.15478 1.17469 0.81389 0.81391 0.23066 0.73831 0.92228 0.75898 0.13851 0.11547 0.10279 1.17461 0.81383 0.79102 0.38116 0.88550 0.82423 0.76603 0.07591 0.07238 0.12955 1.17442 0.81401 0.75833 0.55341 0.90716 0.87817 0.81799 0.05152 0.13219 0.20242 1.17463 0.81382 0.79310 0.40290 0.83516 0.87364 0.75994 0.06779 0.08789 0.13573 0.51028 0.24631 0.51001 0.26448 0.51468 0.22092 0.50881 0.21819 0.51408 0.25279 0.49904 0.21353 0.49101 0.19887 0.50863 0.22916 0.46963 0.14277</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.403970 -0.227929 -0.165729 -0.150998 -0.585996 -0.596085 -0.165653 0.558361 -0.508746 -0.282154 0.190510 0.085787 -0.289614 0.055402 0.243409 0.225511 0.264403 0.273002 0.233130 0.287432 0.310120 0.262209 0.387599</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">2.07708083e+00 1.96650126e+00 -8.11262904e-02</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">5.2794 4.9983 -0.2062</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2731</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4465 -76.5163 -78.6577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5455 -3.6227 -5.8453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.9064 10.0239 7.8825 -1.5455 -3.6227 -5.8453</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.8656 15.0253 5.7619 15.1081 52.9551 -24.2319 5.3515 -11.0187 22.1014 -10.8817</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3266.1473 -670.8211 -393.3042 -31.9297 -34.5560 -40.2160 -43.6184 9.5871 -25.5853 -613.5295 -536.0502 -158.4629 -56.5833 -12.7355 -38.2032</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">-703.1022639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.517E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.956E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.3129341,7.4525208,5.8604133,-1.1490289,-2.6934034,-4.3458273</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0770808 1.9665013 -0.0811263</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.60880001"
                        y3="-0.92113143"
                        z3="1.63862482">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000089231 -0.000002382 -0.000127597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000047964 -0.000034660 -0.000051458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016715 0.000017482 0.000002718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029092 0.000007977 -0.000011100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011607 -0.000003109 0.000057945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005847 0.000027844 -0.000024417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035106 0.000046045 -0.000027276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007408 -0.000038736 0.000007173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024833 0.000004544 -0.000014283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004389 0.000000783 0.000005237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000146449 0.000004060 0.000182684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050311 0.000008503 0.000012575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008665 0.000031549 0.000019154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026237 -0.000054021 -0.000028612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000022 -0.000000884 0.000005043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000172 -0.000003777 -0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009154 -0.000006966 0.000008527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000387 0.000003828 0.000001201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001139 0.000002370 -0.000000550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002890 -0.000008083 -0.000019853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002293 0.000000219 -0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001735 -0.000006719 -0.000000809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007817 0.000004133 0.000010464</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.01143282"
                        y3="-1.6145764"
                        z3="-0.08227284"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.64586431"
                        y3="-1.9183179"
                        z3="-0.91915676"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.95778985"
                        y3="-0.04363972"
                        z3="0.77906428"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.78297028"
                        y3="1.10614586"
                        z3="-0.28548317"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.34537308"
                        y3="0.97441923"
                        z3="-1.04478667"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.4268046"
                        y3="0.77161383"
                        z3="0.11697926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07093021"
                        y3="0.65417324"
                        z3="-0.63309682"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70140721"
                        y3="-0.5118705"
                        z3="-1.0191173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7675448"
                        y3="1.61281031"
                        z3="0.24648865"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.41135593"
                        y3="-0.70092602"
                        z3="0.52440866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06218235"
                        y3="-0.84715662"
                        z3="-0.57394164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.04133425"
                        y3="1.4051086"
                        z3="0.7099722"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.78716525"
                        y3="0.17858491"
                        z3="0.35545568"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.66564797"
                        y3="0.34997312"
                        z3="-1.89757934"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.43237492"
                        y3="2.0368879"
                        z3="-1.3440237"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.12577723"
                        y3="1.37983572"
                        z3="0.98648301"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.20891707"
                        y3="-1.23805465"
                        z3="-1.67676898"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.23034406"
                        y3="2.52948708"
                        z3="0.52408002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.98163395"
                        y3="2.08306945"
                        z3="-0.49828266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.25476847"
                        y3="0.41406237"
                        z3="-0.87139538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.55336756"
                        y3="2.12666114"
                        z3="1.35588686"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57080764"
                        y3="-1.89525955"
                        z3="1.84606185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000000682</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6088"
                        y3="-0.92113"
                        z3="1.63863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.01143"
                        y3="-1.61458"
                        z3="-0.08227"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.64586"
                        y3="-1.91832"
                        z3="-0.91916"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.95779"
                        y3="-0.04364"
                        z3="0.77906"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.78297"
                        y3="1.10615"
                        z3="-0.28548"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.34537"
                        y3="0.97442"
                        z3="-1.04479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.42681"
                        y3="0.77161"
                        z3="0.11698"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07093"
                        y3="0.65417"
                        z3="-0.6331"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70141"
                        y3="-0.51187"
                        z3="-1.01912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.76755"
                        y3="1.61281"
                        z3="0.24649"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.41136"
                        y3="-0.70093"
                        z3="0.52441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06218"
                        y3="-0.84716"
                        z3="-0.57394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.04133"
                        y3="1.40511"
                        z3="0.70997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.78717"
                        y3="0.17859"
                        z3="0.35546"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.66565"
                        y3="0.34997"
                        z3="-1.89758"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.43238"
                        y3="2.03689"
                        z3="-1.34402"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.12578"
                        y3="1.37984"
                        z3="0.98648"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.20892"
                        y3="-1.23806"
                        z3="-1.67677"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.23034"
                        y3="2.52949"
                        z3="0.52408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.98163"
                        y3="2.08307"
                        z3="-0.49828"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.25477"
                        y3="0.41406"
                        z3="-0.8714"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.55337"
                        y3="2.12666"
                        z3="1.35589"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57081"
                        y3="-1.89526"
                        z3="1.84606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</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/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/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-23837.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=000000682-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">000000682</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000226 0.000052 0.032624 0.009756</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.290267e-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">850.8239358300</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.6088"
                                 y3="-0.921131"
                                 z3="1.638625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.011433"
                                 y3="-1.614576"
                                 z3="-0.082273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.645864"
                                 y3="-1.918318"
                                 z3="-0.919157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.95779"
                                 y3="-0.04364"
                                 z3="0.779064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.78297"
                                 y3="1.106146"
                                 z3="-0.285483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.345373"
                                 y3="0.974419"
                                 z3="-1.044787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.426805"
                                 y3="0.771614"
                                 z3="0.116979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.07093"
                                 y3="0.654173"
                                 z3="-0.633097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.701407"
                                 y3="-0.511871"
                                 z3="-1.019117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.767545"
                                 y3="1.61281"
                                 z3="0.246489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.411356"
                                 y3="-0.700926"
                                 z3="0.524409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.062182"
                                 y3="-0.847157"
                                 z3="-0.573942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.041334"
                                 y3="1.405109"
                                 z3="0.709972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.787165"
                                 y3="0.178585"
                                 z3="0.355456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.665648"
                                 y3="0.349973"
                                 z3="-1.897579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.432375"
                                 y3="2.036888"
                                 z3="-1.344024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.125777"
                                 y3="1.379836"
                                 z3="0.986483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.208917"
                                 y3="-1.238055"
                                 z3="-1.676769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.230344"
                                 y3="2.529487"
                                 z3="0.52408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.981634"
                                 y3="2.083069"
                                 z3="-0.498283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.254768"
                                 y3="0.414062"
                                 z3="-0.871395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.553368"
                                 y3="2.126661"
                                 z3="1.355887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.570808"
                                 y3="-1.89526"
                                 z3="1.846062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.325884 0.000000 5.063477 5.726923 0.000000 5.700505 7.195819 2.849477 0.000000 3.541053 2.835294 7.132940 7.897761 0.000000 3.295937 3.225691 4.930891 5.699685 2.556516 0.000000 2.418662 2.464831 5.834491 6.470398 1.453641 1.600102 0.000000 3.234779 3.866729 3.651003 4.193903 3.895852 1.509291 2.610572 0.000000 3.545158 3.984823 2.401874 3.749230 4.823467 2.529629 3.567038 1.380642 0.000000 3.742448 4.980440 4.166015 3.633886 4.609435 2.557217 3.305791 1.475781 2.473945 0.000000 1.390706 1.250165 5.398278 6.408034 2.408892 2.530904 1.527944 3.055791 3.479584 3.941577 0.000000 4.286844 5.154827 1.267771 2.463655 6.169636 3.892463 4.821700 2.494509 1.470478 2.898384 4.608720 0.000000 4.426880 5.939411 3.750291 2.403425 5.916319 3.838549 4.551618 2.500046 2.908602 1.371311 4.929124 2.592599 0.000000 4.709608 6.085291 2.457968 1.264591 6.666172 4.435302 5.253003 2.929395 2.591634 2.479464 5.275102 1.562539 1.478616 0.000000 3.758148 2.994316 4.969063 6.240385 2.766533 1.104429 2.194444 2.169598 2.667849 3.480260 2.743446 4.133020 4.653423 4.993304 0.000000 4.204426 4.173563 5.697034 6.155484 2.740819 1.107227 2.173554 2.162694 3.339875 2.747585 3.456164 4.595941 4.084691 4.913862 1.790676 0.000000 2.446835 3.300474 6.105558 6.251327 2.106915 2.213470 1.102991 2.824030 3.948918 2.995527 2.150497 4.993338 4.176351 5.096881 3.096797 2.518687 0.000000 3.794255 3.613148 2.641107 4.638081 4.833851 2.776735 3.768731 2.165368 1.096538 3.484023 3.464033 2.191716 4.005072 3.575496 2.466695 3.678289 4.404209 0.000000 4.065886 5.296229 5.263140 4.536502 4.334510 2.713386 3.211898 2.209361 3.442850 1.098152 4.173026 3.995373 2.139735 3.477428 3.769549 2.548941 2.662108 4.363321 0.000000 4.384283 3.845378 7.753190 8.317990 1.019377 2.911639 2.125078 4.299208 5.379206 4.830169 3.355935 6.717117 6.180263 7.083260 3.213323 2.686286 2.478562 5.475346 4.357209 0.000000 3.883824 2.506784 7.284298 8.389256 1.022187 2.967936 2.108596 4.338906 5.044090 5.283019 2.567028 6.448489 6.566871 7.151883 2.785804 3.289809 2.986140 4.827277 5.151563 1.731877 0.000000 5.166490 6.858000 4.641792 2.648647 6.624555 4.721343 5.307840 3.505250 4.004030 2.164248 5.773655 3.578980 1.095455 2.202390 5.616205 4.814948 4.752747 5.100467 2.500122 6.793092 7.365086 0.000000 0.996695 2.423357 5.042548 5.927257 4.294832 4.079569 3.291607 3.916777 3.909728 4.509222 1.969701 4.489271 5.023018 5.051205 4.366339 5.065333 3.431198 4.001210 4.956831 5.209140 4.463315 5.781431 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.456827"
                                 y3="0.878995"
                                 z3="1.721747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.843954"
                                 y3="1.754921"
                                 z3="0.072999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.812174"
                                 y3="1.859308"
                                 z3="-0.818609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.053742"
                                 y3="-0.187975"
                                 z3="0.726274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.742792"
                                 y3="-0.906847"
                                 z3="-0.309063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.309875"
                                 y3="-0.832951"
                                 z3="-1.090875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.368407"
                                 y3="-0.663482"
                                 z3="0.097029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.124015"
                                 y3="-0.607205"
                                 z3="-0.677407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.803709"
                                 y3="0.553249"
                                 z3="-0.989711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.784741"
                                 y3="-1.656064"
                                 z3="0.123385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.280459"
                                 y3="0.774493"
                                 z3="0.606053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.183186"
                                 y3="0.794149"
                                 z3="-0.541026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.071613"
                                 y3="-1.539634"
                                 z3="0.582621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.869666"
                                 y3="-0.326375"
                                 z3="0.304373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.609882"
                                 y3="-0.136105"
                                 z3="-1.893473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.449157"
                                 y3="-1.866661"
                                 z3="-1.462355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.086697"
                                 y3="-1.344463"
                                 z3="0.917695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.338458"
                                 y3="1.345567"
                                 z3="-1.588183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.208622"
                                 y3="-2.564635"
                                 z3="0.343664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.988733"
                                 y3="-1.85632"
                                 z3="-0.58681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.188196"
                                 y3="-0.1545"
                                 z3="-0.838643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.556477"
                                 y3="-2.327399"
                                 z3="1.169439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.371563"
                                 y3="1.833367"
                                 z3="1.996166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3211340 0.3883271 0.3541950</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= 5253 NPrTT= 27349 LenC2= 4852 LenP2D= 16830.</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= 158 RedAO= T EigKep= 5.54D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23.</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">-702.784782554143</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.810239264101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025456709958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.073389480412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.736849783689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.820860790602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.747471310190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.064313156543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243452365941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.080522750772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016209594229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.097236293305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016713542533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.101673343642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004437050337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102100518588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427174946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102138365399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037846811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102146831143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008465744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102147793288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000962145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264569564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116776276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264536151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264578179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264721710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264742014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264744798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264744973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264745010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.102264745023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-703.102264745</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">6.999202979947e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.346457007732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.092610509162e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   402653184 MDV=   323661900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661900 LenY=   323636495</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652792 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=80912349.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 1.54D+03 2.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.95D+02 3.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 5.37D-01 8.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 4.52D-04 3.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.03D-07 3.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 9.64D-12 4.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.71D-15 6.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 340 with 72 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 134.50 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">207.677 22.500 114.743 15.868 -12.958 81.068</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">485.404 98.141 278.536 44.726 -62.062 157.029</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">PT939.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T03:44:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.83533 -18.79064 -18.78184 -18.77608 -14.00700 -10.06039 -10.00623 -10.00199 -9.98327 -9.96422 -9.95636 -9.94134 -9.93941 -9.93341 -1.04165 -0.97832 -0.96211 -0.95432 -0.84433 -0.80251 -0.73166 -0.69891 -0.66705 -0.62539 -0.57029 -0.56714 -0.53691 -0.51063 -0.46891 -0.46341 -0.45436 -0.44097 -0.42777 -0.42008 -0.41094 -0.40041 -0.39615 -0.38127 -0.37941 -0.36666 -0.35954 -0.35242 -0.34001 -0.33887 -0.31345 -0.29712 -0.25891 -0.24380 -0.24122 -0.21019 -0.20529</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.16847 -0.07558 -0.05459 -0.05329 0.01995 0.04042 0.06103 0.06623 0.08911 0.09739 0.10179 0.12007 0.12328 0.13425 0.14130 0.14929 0.15723 0.16387 0.17151 0.18084 0.19128 0.20277 0.21948 0.23693 0.24354 0.26035 0.27535 0.28998 0.30131 0.30590 0.31624 0.31984 0.32462 0.33316 0.34178 0.36022 0.36996 0.37206 0.39925 0.40780 0.41354 0.43253 0.43711 0.44316 0.45891 0.46263 0.47165 0.49083 0.49532 0.50029 0.51087 0.51467 0.55438 0.58012 0.58592 0.59713 0.62243 0.66222 0.66851 0.69183 0.71232 0.71853 0.75553 0.76145 0.77407 0.79107 0.79512 0.81010 0.81529 0.83361 0.86759 0.88107 0.89552 0.94096 0.94612 0.96264 0.97366 0.99277 0.99979 1.03404 1.05974 1.07769 1.11921 1.17471 1.19168 1.26090 1.30338 1.38749 1.43209 1.61613 1.65554 1.68972 1.70504 22.25783 22.38433 22.50357 22.51458 22.53750 22.57722 22.62367 22.67000 22.71496 31.44967 41.44248 41.51543 41.51793 41.53758</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.403970 -0.227952 -0.165713 -0.150980 -0.586019 -0.596052 -0.165650 0.558270 -0.508659 -0.282256 0.190550 0.085772 -0.289524 0.055348 0.243421 0.225516 0.264411 0.272985 0.233155 0.287433 0.310124 0.262196 0.387593</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 N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.016377 -0.227952 -0.165713 -0.150980 0.011538 -0.127115 0.098761 0.558270 -0.235674 -0.049100 0.190550 0.085772 -0.027328 0.055348</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">-2.16663235e+00 -1.85940937e+00 -1.89470542e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07677180e+02 2.24995807e+01 1.14742914e+02 1.58682505e+01 -1.29576180e+01 8.10684291e+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">-8.3605 -4.7329 -0.0011 -0.0011 -0.0009 5.0580 28.7381 34.6685 44.9926</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">28.6373 34.6277 44.9467 59.9833 97.1158 151.9523 226.3535 231.6304 271.7648 296.1348 312.3365 319.7789 336.2290 415.3768 455.1208 461.0102 467.1255 527.1115 573.8847 577.2328 599.7075 624.0520 657.3491 722.3371 758.8239 766.8741 782.3665 823.7630 894.8119 901.5031 935.8375 965.6603 996.3965 1058.2003 1100.2122 1107.2540 1134.1336 1162.4228 1183.2010 1190.0086 1258.6767 1260.6364 1274.2890 1312.8921 1327.2391 1397.9301 1401.3933 1462.7324 1538.1883 1571.4579 1577.9830 1608.4414 1632.7139 1671.8761 2994.1225 3048.5390 3074.1195 3115.4175 3139.4259 3159.8982 3501.5122 3503.0214 3647.1547</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">6.7810 9.5403 7.7448 6.4218 4.9440 5.9906 1.7597 4.5014 3.2578 2.2150 3.7363 2.6191 8.0404 5.6809 2.4933 3.1369 2.0855 4.6248 4.9313 3.2292 3.3389 1.5553 4.6004 4.2837 2.5807 3.5310 2.7527 2.0240 2.2241 3.0329 3.2859 1.9398 1.3192 2.5437 1.5724 2.4281 1.4365 2.4554 1.4017 1.9851 2.5030 1.7574 1.3543 1.3877 1.3461 2.1682 1.9485 1.1124 9.5785 8.6499 10.8950 1.2649 6.0625 4.3583 1.0611 1.0879 1.1010 1.0883 1.0927 1.0973 1.0601 1.0486 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0033 0.0067 0.0092 0.0136 0.0275 0.0815 0.0531 0.1423 0.1418 0.1144 0.2147 0.1578 0.5355 0.5775 0.3043 0.3928 0.2681 0.7571 0.9569 0.6339 0.7075 0.3569 1.1712 1.3169 0.8755 1.2235 0.9927 0.8092 1.0492 1.4522 1.6955 1.0657 0.7716 1.6782 1.1214 1.7539 1.0886 1.9548 1.1562 1.6562 2.3364 1.6455 1.2957 1.4093 1.3971 2.4964 2.2546 1.4023 13.3527 12.5854 15.9839 1.9280 9.5219 7.1776 5.6045 5.9569 6.1300 6.2237 6.3453 6.4551 7.6578 7.5814 8.6278</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.3695 2.4539 2.1299 0.5287 0.4442 2.3811 49.5637 13.1277 27.9927 39.5581 5.0271 2.8321 2.6687 21.6831 90.0608 10.2054 218.8315 52.6808 4.3351 1.1802 9.6511 177.3012 25.7815 35.0895 1.0187 5.2966 0.2003 33.9814 30.1706 2.1388 115.7765 18.1436 0.8542 202.4645 18.1724 24.6567 20.8800 5.8029 21.3428 3.9750 59.0283 24.9153 17.5872 8.4131 0.4625 22.2640 15.5232 12.2021 338.2631 24.8112 44.6089 166.3372 25.5776 138.4860 25.1974 9.2488 15.5954 10.4630 2.9954 6.5767 20.8329 76.2334 17.4074</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.12 -0.22 0.01 -0.04 -0.02 0.25 0.11 -0.10 -0.27 -0.07 0.09 0.14 -0.03 0.08 -0.15 0.00 0.04 -0.05 -0.03 -0.02 -0.08 -0.01 0.04 -0.02 0.05 -0.02 -0.13 -0.07 0.10 0.11 0.01 -0.08 0.08 0.05 -0.03 -0.12 -0.08 0.11 0.15 -0.04 0.06 0.07 0.02 0.07 -0.04 0.02 0.06 -0.10 -0.09 -0.12 -0.13 0.09 -0.07 -0.23 -0.10 0.14 0.18 -0.04 0.13 -0.34 0.00 0.19 -0.02 -0.13 0.16 0.26 0.16 -0.25 0.11 -0.05 -0.20 0.19 0.52 0.08 -0.15 -0.19 0.06 -0.01 -0.09 0.16 0.04 -0.05 0.17 -0.02 -0.04 -0.15 0.00 -0.02 -0.02 -0.01 -0.04 -0.10 -0.02 -0.10 -0.06 -0.02 0.02 -0.06 -0.01 0.19 -0.03 0.00 -0.12 0.02 -0.01 0.00 0.02 0.00 -0.07 0.07 0.01 -0.04 -0.20 -0.05 -0.05 -0.18 0.08 -0.13 -0.06 -0.01 -0.15 -0.09 -0.03 0.07 -0.09 -0.01 -0.20 0.18 0.08 0.11 0.18 -0.14 0.05 0.06 0.01 0.09 -0.21 0.20 0.43 0.07 -0.27 -0.05 -0.01 0.09 -0.14 0.05 0.13 -0.14 0.09 0.18 0.00 0.04 0.10 -0.03 -0.07 -0.04 0.03 0.01 0.02 -0.02 -0.08 -0.09 -0.05 -0.05 -0.04 0.00 -0.09 -0.12 0.12 0.02 -0.04 -0.09 0.00 0.05 -0.03 -0.05 -0.06 -0.09 0.02 0.06 -0.05 -0.10 -0.05 -0.08 -0.09 0.01 0.06 0.02 0.02 -0.07 -0.05 -0.02 0.04 -0.13 -0.19 -0.04 0.06 0.07 -0.05 0.09 0.20 -0.01 -0.05 -0.07 0.50 0.08 -0.33 -0.12 0.06 0.12 0.03 -0.01 -0.05 0.13 -0.10 -0.15 -0.15 0.08 0.31 0.06 -0.12 0.20 -0.02 0.10 -0.06 0.09 0.00 0.04 0.00 0.05 -0.11 0.02 0.06 -0.04 0.00 -0.04 -0.22 0.01 0.02 0.03 0.04 -0.02 -0.06 -0.02 -0.07 -0.16 -0.05 0.00 0.04 -0.07 0.17 0.02 -0.05 0.13 -0.14 0.23 0.03 0.02 0.04 0.10 0.01 0.00 -0.07 -0.34 0.09 -0.17 0.35 -0.02 -0.22 0.13 -0.04 -0.11 -0.21 -0.20 0.07 0.12 0.04 -0.03 0.01 0.10 -0.04 -0.05 0.00 0.06 0.14 -0.02 -0.13 -0.10 0.06 -0.14 0.16 -0.02 0.07 -0.13 0.10 -0.03 -0.02 -0.02 0.07 -0.12 0.05 0.01 -0.18 -0.15 0.13 0.06 0.08 -0.03 -0.02 0.00 0.02 -0.01 -0.19 0.11 0.16 -0.07 0.00 0.02 -0.07 0.13 -0.06 -0.01 0.10 -0.19 0.24 -0.02 -0.06 0.13 -0.02 -0.27 -0.22 0.18 0.11 0.08 -0.18 0.29 -0.03 -0.22 0.12 -0.27 0.14 0.28 0.02 -0.03 0.02 -0.14 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                        z3="1.355887"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.570808"
                        y3="-1.89526"
                        z3="1.846062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,13H,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,6,9,8,7,14,12,11,5,4,3,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:23OO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s1s2s7;s3s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
