<?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-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000008692</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9998"
                        y3="0.2462"
                        z3="-0.0565"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1640"
                        y3="-1.4080"
                        z3="0.6852"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.6366"
                        y3="-0.9658"
                        z3="-0.4891"/>
                  <atom elementType="O" id="a4" x3="0.1659" y3="2.3221" z3="0.4864"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.0689"
                        y3="-1.3001"
                        z3="-0.2317"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3210"
                        y3="-0.3726"
                        z3="-0.2878"/>
                  <atom elementType="C" id="a7" x3="2.3313" y3="0.7446" z3="0.0224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.7596"
                        y3="0.1228"
                        z3="-0.2190"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3232"
                        y3="0.5034"
                        z3="0.0867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0109"
                        y3="1.1452"
                        z3="0.1996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4007"
                        y3="1.2694"
                        z3="-0.3083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4438"
                        y3="-0.8396"
                        z3="0.3794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8019"
                        y3="-0.6903"
                        z3="-0.1247"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6538"
                        y3="0.6659"
                        z3="-0.4151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6968"
                        y3="-1.4431"
                        z3="0.2725"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.1070"
                        y3="-0.8291"
                        z3="-1.2599"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4551"
                        y3="1.5635"
                        z3="-0.6959"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4992"
                        y3="1.1253"
                        z3="1.0375"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.0091"
                        y3="0.5099"
                        z3="0.7745"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9455"
                        y3="0.9060"
                        z3="-0.9597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2972"
                        y3="2.3251"
                        z3="-0.5406"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.6023"
                        y3="-1.4445"
                        z3="0.7036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5072"
                        y3="1.2631"
                        z3="-0.7264"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.8000"
                        y3="-2.5001"
                        z3="0.5046"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3416"
                        y3="-1.0261"
                        z3="1.5618"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4566"
                        y3="-1.6560"
                        z3="0.1721"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1766"
                        y3="-2.2837"
                        z3="-0.0226"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.8703"
                        y3="-0.7551"
                        z3="-0.5210"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</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/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30312.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=000008692.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000008692</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 10 6 25 8 26 10 13 27 28 7 8 16 17 18 19 20 10 11 12 14 21 15 22 14 15 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4239 1.3608 1.4295 0.9725 1.4238 0.9726 1.2212 1.4102 1.0113 1.0114 1.5244 1.5231 1.0951 1.0963 1.0971 1.0951 1.0939 1.4847 1.3798 1.3798 1.3949 1.0859 1.3949 1.0859 1.3948 1.3949 1.0871 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 6 8 13 13 27 2 2 2 7 7 8 1 1 1 6 6 17 3 3 3 6 6 19 10 10 11 1 1 4 9 9 14 9 9 15 5 5 14 11 11 13 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 25 26 27 28 28 7 8 16 8 16 16 6 17 18 17 18 18 6 19 20 19 20 20 11 12 12 4 9 9 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">115.9689 108.0012 107.4346 120.0373 120.0395 119.9228 108.7244 107.9741 106.3093 111.448 111.0556 111.1173 109.8342 109.314 108.4119 109.9249 110.0744 109.2541 108.938 107.5808 108.318 111.7879 111.2731 108.8149 118.913 118.8904 122.1966 126.0605 110.6768 123.2626 118.8979 121.7714 119.3303 118.906 122.5341 118.5546 120.0035 120.0028 119.9936 120.0061 119.3039 120.6899 119.9998 119.314 120.6859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 10 10 7 7 25 25 25 26 26 26 27 27 28 28 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 9 9 21 21 9 9 22 22 5 5 15 15 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 7 7 10 10 6 6 6 8 8 8 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">6 17 18 4 9 7 8 16 6 19 20 14 15 14 15 1 17 18 1 17 18 1 17 18 3 19 20 3 19 20 3 19 20 1 4 1 4 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">179.9988 -59.3176 59.6911 -0.0101 -179.9412 -59.8904 61.1649 -179.5229 -58.4518 62.9044 -179.6264 179.9088 -0.1376 0.1385 -179.9078 -61.3289 178.3572 57.9655 179.774 59.4601 -60.9316 55.3008 -65.0131 174.5952 59.4602 -59.2943 178.8116 178.804 60.0495 -61.8446 -56.7574 -175.5119 62.594 -150.0612 30.0055 29.8909 -150.0424 179.9591 0.1845 0.0087 -179.766 -179.9537 0.8953 -0.0033 -179.1543 -0.0059 -179.9601 179.7743 -0.1799 -0.0048 -179.8048 179.1802 -0.6197 179.9517 -0.0948 -0.002 179.9516 -179.9463 -0.1491 0.0074 179.8046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 5912 LenP2D= 19604.</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= 176 RedAO= T EigKep= 5.55D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 32 out of a maximum of 144</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="78">0.00133 0.00259 0.00344 0.00694 0.00872 0.01293 0.01523 0.01557 0.01906 0.01979 0.02090 0.02157 0.02159 0.02203 0.02225 0.02244 0.02273 0.02334 0.04256 0.05208 0.05456 0.05761 0.05927 0.05963 0.06153 0.07545 0.11062 0.11634 0.13058 0.13908 0.14884 0.15844 0.15999 0.16000 0.16002 0.16023 0.16279 0.17424 0.18700 0.20384 0.21958 0.22193 0.22829 0.23144 0.23565 0.24495 0.24997 0.25090 0.26606 0.27918 0.30542 0.31587 0.33979 0.34038 0.34123 0.34373 0.34556 0.34993 0.35149 0.35252 0.35329 0.35731 0.38084 0.42052 0.42502 0.43237 0.43607 0.44458 0.45488 0.45743 0.45810 0.46470 0.48448 0.49322 0.50193 0.53167 0.53927 0.87365</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.07329225D-09.</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">0.00184848 0.00000163 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.81275 2.67702 2.79250 1.87174 2.76104 1.87839 2.37608 2.62438 1.92046 1.92053 2.88462 2.90416 2.09759 2.08964 2.08759 2.10035 2.08407 2.78838 2.68890 2.68801 2.64669 2.06961 2.64959 2.06682 2.70120 2.70080 2.07214 2.07239 2.01539 1.88861 1.85341 2.11135 2.11012 2.06172 1.92966 1.82036 1.90921 1.97369 1.91615 1.91218 1.83674 1.90801 1.90387 1.95726 1.95335 1.90284 1.92314 1.93876 1.85286 1.90601 1.93469 1.90811 2.06598 2.14527 2.07192 2.11959 1.95995 2.20364 2.11149 2.06564 2.10605 2.10828 2.08034 2.09452 2.10503 2.10554 2.07261 2.09991 2.09581 2.08747 2.10215 2.09478 2.08626 3.01236 -1.16547 0.91377 -0.01333 3.12756 0.92367 3.05041 -1.18851 -0.83153 1.28308 -2.92751 3.14132 0.00140 0.00145 -3.13847 -1.08361 3.12692 0.98200 -3.11739 1.09314 -1.05178 1.02444 -1.04822 3.09005 0.96657 -1.16748 3.01241 3.06399 0.92994 -1.17336 -1.07563 3.07350 0.97020 3.08369 -0.05864 -0.06405 3.07681 3.14031 -0.00150 0.00460 -3.13721 -3.13719 -0.00576 -0.00177 3.12967 -0.00361 3.13880 3.13820 -0.00257 -0.00202 3.13736 -3.13337 0.00601 -3.14017 0.00060 -0.00023 3.14055 -3.14022 0.00358 0.00302 -3.13637</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="134">0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -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 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00247 0.00256 0.00255 0.00011 0.00007 0.00025 0.00024 0.00027 0.00013 0.00015 0.00014 0.00000 0.00000 -0.00001 -0.00002 -0.00028 -0.00035 -0.00034 -0.00027 -0.00034 -0.00034 -0.00027 -0.00034 -0.00033 -0.00011 -0.00013 -0.00011 -0.00008 -0.00010 -0.00008 -0.00012 -0.00014 -0.00012 0.00045 0.00041 0.00049 0.00045 0.00003 0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00004 0.00003 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00013 0.00012 -0.00001 -0.00001 -0.00009 -0.00010 -0.00010 -0.00006 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00012 0.00013 0.00013 0.00005 0.00007 0.00005 0.00006 0.00009 0.00007 0.00003 0.00005 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00008 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00261 0.00269 0.00267 0.00010 0.00007 0.00016 0.00015 0.00017 0.00007 0.00006 0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00017 -0.00024 -0.00023 -0.00019 -0.00025 -0.00024 -0.00015 -0.00022 -0.00021 -0.00006 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00009 -0.00008 -0.00008 0.00041 0.00037 0.00046 0.00042 0.00004 0.00005 0.00000 0.00000 -0.00008 -0.00005 -0.00004 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.81275 2.67700 2.79251 1.87172 2.76104 1.87840 2.37609 2.62439 1.92046 1.92053 2.88459 2.90417 2.09759 2.08963 2.08760 2.10035 2.08407 2.78838 2.68890 2.68801 2.64669 2.06961 2.64959 2.06682 2.70119 2.70080 2.07214 2.07239 2.01532 1.88868 1.85343 2.11135 2.11011 2.06172 1.92971 1.82036 1.90922 1.97365 1.91610 1.91220 1.83674 1.90804 1.90383 1.95731 1.95331 1.90284 1.92314 1.93876 1.85286 1.90601 1.93470 1.90810 2.06597 2.14528 2.07192 2.11958 1.95998 2.20363 2.11149 2.06564 2.10605 2.10827 2.08035 2.09452 2.10503 2.10554 2.07262 2.09991 2.09581 2.08747 2.10215 2.09478 2.08626 3.01497 -1.16278 0.91644 -0.01323 3.12763 0.92382 3.05056 -1.18834 -0.83147 1.28314 -2.92746 3.14130 0.00138 0.00142 -3.13851 -1.08378 3.12668 0.98177 -3.11757 1.09289 -1.05202 1.02429 -1.04844 3.08984 0.96651 -1.16754 3.01235 3.06397 0.92993 -1.17337 -1.07572 3.07342 0.97012 3.08410 -0.05827 -0.06359 3.07723 3.14035 -0.00145 0.00459 -3.13721 -3.13728 -0.00580 -0.00180 3.12967 -0.00357 3.13884 3.13824 -0.00254 -0.00198 3.13740 -3.13337 0.00601 -3.14022 0.00056 -0.00027 3.14051 -3.14020 0.00358 0.00303 -3.13637</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">0.000013 0.000002 0.006444 0.001848</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">-1.801481e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 10 6 25 8 26 10 13 27 28 7 8 16 17 18 19 20 10 11 12 14 21 15 22 14 15 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4884 1.4166 1.4777 0.9905 1.4611 0.994 1.2574 1.3888 1.0163 1.0163 1.5265 1.5368 1.11 1.1058 1.1047 1.1115 1.1028 1.4755 1.4229 1.4224 1.4006 1.0952 1.4021 1.0937 1.4294 1.4292 1.0965 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 6 8 13 13 27 2 2 2 7 7 8 1 1 1 6 6 17 3 3 3 6 6 19 10 10 11 1 1 4 9 9 14 9 9 15 5 5 14 11 11 13 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 25 26 27 28 28 7 8 16 8 16 16 6 17 18 17 18 18 6 19 20 19 20 20 11 12 12 4 9 9 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">115.4732 108.2092 106.1929 120.9714 120.9008 118.1277 110.5613 104.2992 109.3894 113.084 109.7872 109.56 105.2373 109.3208 109.0835 112.1428 111.9187 109.025 110.1879 111.0828 106.1612 109.2064 110.8497 109.3264 118.3718 122.9151 118.7123 121.4437 112.2968 126.2594 120.9797 118.3525 120.6678 120.7953 119.1948 120.0073 120.6093 120.6386 118.752 120.3159 120.0808 119.6032 120.4442 120.0218 119.5339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">10 10 10 7 7 25 25 25 26 26 26 27 27 28 28 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 9 9 21 21 9 9 22 22 5 5 15 15 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 7 10 10 6 6 6 8 8 8 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 17 18 4 9 7 8 16 6 19 20 14 15 14 15 1 17 18 1 17 18 1 17 18 3 19 20 3 19 20 3 19 20 1 4 1 4 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">172.5954 -66.7764 52.3552 -0.7638 179.1962 52.9222 174.7758 -68.0964 -47.6434 73.5149 -167.734 179.9843 0.0803 0.083 -179.821 -62.086 179.1593 56.2646 -178.6131 62.6322 -60.2625 58.6961 -60.0586 177.0467 55.3805 -66.8917 172.5984 175.5537 53.2815 -67.2285 -61.6292 176.0986 55.5886 176.6826 -3.3598 -3.6695 176.2881 179.9263 -0.086 0.2633 -179.749 -179.748 -0.33 -0.1012 179.3168 -0.2068 179.8402 179.8059 -0.1472 -0.1157 179.7574 -179.5289 0.3442 -179.9187 0.0346 -0.0129 179.9404 -179.9211 0.2052 0.1732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9998"
                                 y3="0.2462"
                                 z3="-0.0565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.1640"
                                 y3="-1.4080"
                                 z3="0.6852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.6366"
                                 y3="-0.9658"
                                 z3="-0.4891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.1659" y3="2.3221" z3="0.4864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.0689"
                                 y3="-1.3001"
                                 z3="-0.2317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.3210"
                                 y3="-0.3726"
                                 z3="-0.2878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.3313" y3="0.7446" z3="0.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.7596"
                                 y3="0.1228"
                                 z3="-0.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3232"
                                 y3="0.5034"
                                 z3="0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0109"
                                 y3="1.1452"
                                 z3="0.1996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4007"
                                 y3="1.2694"
                                 z3="-0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4438"
                                 y3="-0.8396"
                                 z3="0.3794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.8019"
                                 y3="-0.6903"
                                 z3="-0.1247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6538"
                                 y3="0.6659"
                                 z3="-0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6968"
                                 y3="-1.4431"
                                 z3="0.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.1070"
                                 y3="-0.8291"
                                 z3="-1.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.4551"
                                 y3="1.5635"
                                 z3="-0.6959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.4992"
                                 y3="1.1253"
                                 z3="1.0375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.0091"
                                 y3="0.5099"
                                 z3="0.7745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.9455"
                                 y3="0.9060"
                                 z3="-0.9597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2972"
                                 y3="2.3251"
                                 z3="-0.5406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.6023"
                                 y3="-1.4445"
                                 z3="0.7036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.5072"
                                 y3="1.2631"
                                 z3="-0.7264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.8000"
                                 y3="-2.5001"
                                 z3="0.5046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3416"
                                 y3="-1.0261"
                                 z3="1.5618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.4566"
                                 y3="-1.6560"
                                 z3="0.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.1766"
                                 y3="-2.2837"
                                 z3="-0.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.8703"
                                 y3="-0.7551"
                                 z3="-0.5210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.823165 0.000000 4.812068 2.772773 0.000000 2.302062 4.789757 6.456814 0.000000 6.265051 8.284503 10.713811 6.406179 0.000000 2.413376 1.429486 2.398835 4.220835 8.441198 0.000000 1.423910 2.401329 3.756609 2.718963 7.681688 1.524423 0.000000 3.765333 2.388905 1.423774 5.141652 9.930973 1.523064 2.518243 0.000000 2.341578 4.913921 7.136449 2.384292 4.169444 4.740909 3.663015 6.102357 0.000000 1.360776 4.086157 6.048068 1.221218 5.654191 3.673968 2.361384 4.875518 1.484748 0.000000 3.560020 6.254710 8.344279 2.885682 3.705063 5.952683 4.772484 7.252073 1.379778 2.467631 0.000000 2.709271 4.652786 7.134584 3.549497 3.704977 4.833897 4.109564 6.306066 1.379807 2.467369 2.415879 0.000000 4.892648 7.049453 9.449549 5.019107 1.410175 7.131847 6.300533 8.600541 2.759269 4.244016 2.416091 2.415997 0.000000 4.686228 7.210695 9.432892 4.259790 2.429259 7.052838 6.001585 8.433191 2.389541 3.746680 1.394947 2.789599 1.394828 0.000000 4.077601 5.875417 8.381730 4.734716 2.429305 6.137901 5.489114 7.634888 2.389594 3.746498 2.789742 1.394865 1.394891 2.415890 0.000000 2.654192 2.030219 2.647961 4.650774 8.253749 1.095065 2.173140 2.172711 4.818253 3.951435 5.970260 4.837065 7.002917 6.975466 6.034015 0.000000 2.064464 3.352579 4.069652 2.685841 8.063886 2.159817 1.096302 2.759306 4.001478 2.636477 4.880115 4.704528 6.675023 6.180873 6.043138 2.543149 0.000000 2.053741 2.642666 4.067737 2.679614 8.047954 2.162286 1.097065 2.773663 3.987671 2.625664 5.083401 4.454344 6.659653 6.338809 5.846394 3.076873 1.788474 0.000000 4.102997 2.662839 2.041600 5.179156 10.288568 2.181048 2.791299 1.095052 6.369547 5.071106 7.526914 6.604330 8.937716 8.745589 7.965369 3.090257 3.129707 2.597592 0.000000 4.101177 3.351721 2.050053 5.190484 10.280324 2.173768 2.797251 1.093891 6.368174 5.074591 7.383972 6.757475 8.930980 8.619872 8.089582 2.545736 2.589206 3.165641 1.779997 0.000000 3.927644 6.727803 8.589404 2.668633 4.573818 6.237441 4.923206 7.399458 2.158882 2.695809 1.085900 3.404411 3.395546 2.146872 3.875583 6.298551 4.815445 5.189930 7.642412 7.392306 0.000000 2.450090 3.766522 6.369895 3.850270 4.565759 4.186183 3.723198 5.661942 2.166697 2.708612 3.409316 1.085878 3.390035 3.875168 2.138406 4.241810 4.511581 4.041616 5.942434 6.250560 4.316318 0.000000 5.640027 8.244677 10.388503 4.942694 2.670249 8.009282 6.898886 9.350472 3.372852 4.613524 2.147601 3.876669 2.162236 1.087128 3.405711 7.914415 6.968844 7.226339 9.663332 9.462319 2.458956 4.962282 0.000000 4.721809 6.065855 8.632366 5.661317 2.670214 6.528460 6.090225 8.034348 3.372920 4.613285 3.876774 2.147607 2.162221 3.405639 1.087092 6.387359 6.750565 6.442750 8.373469 8.587110 4.962641 2.446176 4.311794 0.000000 3.117959 0.972531 3.078450 4.738354 8.603966 1.961761 2.554572 2.549891 5.125978 4.202820 6.460697 4.932839 7.347560 7.463687 6.188575 2.838281 3.548115 2.369188 2.399936 3.558577 6.888156 4.057821 8.489992 6.403874 0.000000 4.851153 2.362370 0.972606 6.626882 10.539254 2.533656 3.943703 1.950102 7.115897 6.123980 8.397971 6.951619 9.313457 9.419948 8.156797 2.873153 4.486380 4.150995 2.292218 2.847111 8.745199 6.085844 10.421409 8.306293 2.607924 0.000000 6.674538 8.416260 10.903200 7.072113 1.011331 8.713888 8.095751 10.225355 4.756949 6.222289 4.517938 4.022540 2.106929 3.342621 2.634976 8.500871 8.573046 8.465400 10.591886 10.654072 5.458966 4.706999 3.677393 2.443971 8.755091 10.653490 0.000000 6.958206 9.137821 11.508873 6.849797 1.011416 9.202211 8.355275 10.670365 4.757020 6.222453 4.022681 4.517938 2.107020 2.635020 3.342767 9.007961 8.644003 8.718564 11.029048 10.951404 4.717527 5.452224 2.444046 3.677448 9.448312 11.383790 1.751068 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6189260 0.2210363 0.1995612</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13229 0.85934 0.94672 0.87838 0.99319 1.20564 1.26580 0.13017 0.36788 0.44696 1.13230 0.85951 0.94534 0.90061 1.33692 1.14819 0.97845 0.52845 0.39856 0.18323 1.13228 0.85955 0.94409 0.88948 1.22381 1.02715 1.21646 0.46126 0.23898 0.42115 1.13245 0.85923 0.97122 0.84552 1.31031 1.06880 1.02773 0.43485 0.21730 0.36768 1.15903 0.83141 0.81066 0.75827 0.95996 0.98718 1.20538 0.21505 0.22641 0.54481 1.17437 0.81404 0.74742 0.51939 0.90454 0.81006 0.86642 0.05214 0.11132 0.14707 1.17430 0.81417 0.74632 0.58890 0.73365 0.92725 0.97439 -0.00888 0.11775 0.20852 1.17433 0.81422 0.74494 0.58306 0.83510 0.83178 0.95856 0.07818 0.10159 0.23795 1.17421 0.81389 0.75216 0.41076 0.89866 0.92730 0.84430 -0.06640 -0.21168 0.18591 1.17450 0.81383 0.80467 0.19814 0.89321 0.85354 0.75262 0.08878 0.10545 0.16794 1.17435 0.81398 0.75423 0.53973 0.91801 0.95033 0.76456 0.05839 0.18787 0.21490 1.17435 0.81396 0.75469 0.54619 0.94449 0.92471 0.76371 0.11929 0.07642 0.22501 1.17443 0.81406 0.77363 0.27855 0.84931 0.93055 0.79111 -0.08571 -0.19270 0.14199 1.17427 0.81411 0.74504 0.52396 0.93239 0.90417 0.82293 0.19119 0.05862 0.25577 1.17427 0.81410 0.74487 0.52185 0.91387 0.92527 0.82007 0.07660 0.18370 0.24832 0.51548 0.21835 0.51535 0.25921 0.51711 0.27336 0.52176 0.29448 0.51858 0.25629 0.51638 0.21943 0.51598 0.21339 0.51914 0.25207 0.51927 0.25239 0.49971 0.17015 0.49245 0.16063 0.49743 0.19707 0.49745 0.19737</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2016 -1.2368 1.0882</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6006</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.8292 -90.4279 -87.3543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.1035 13.4981 -6.9245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.7079 -7.8908 -4.8172 12.1035 13.4981 -6.9245</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-267.6439 -29.3542 6.8863 -35.0024 0.4685 39.5850 17.5273 2.1067 -5.3752 -7.1689</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5539.1575 -780.7298 -168.5601 280.9783 442.7336 33.2824 -23.3917 4.5085 2.4674 -917.8816 -997.8559 -160.8797 -97.3940 -2.6433 -15.0043</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="1.109087"
                                 y3="0.232705"
                                 z3="-0.185336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.255029"
                                 y3="-1.022627"
                                 z3="1.183136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.77446"
                                 y3="-1.05872"
                                 z3="0.115498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.232902"
                                 y3="2.393555"
                                 z3="-0.089591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.127765"
                                 y3="-1.305503"
                                 z3="-0.004284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.435487"
                                 y3="-0.335109"
                                 z3="-0.112408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.467597"
                                 y3="0.838817"
                                 z3="-0.235751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.910171"
                                 y3="0.097453"
                                 z3="-0.110393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.278574"
                                 y3="0.478283"
                                 z3="-0.090778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.033685"
                                 y3="1.15241"
                                 z3="-0.118601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.446952"
                                 y3="1.278415"
                                 z3="0.048315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.42562"
                                 y3="-0.931992"
                                 z3="-0.204001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.868088"
                                 y3="-0.721499"
                                 z3="-0.03287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.720196"
                                 y3="0.695785"
                                 z3="0.079593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.69551"
                                 y3="-1.525754"
                                 z3="-0.177297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.260467"
                                 y3="-1.054884"
                                 z3="-0.939082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.590695"
                                 y3="1.381891"
                                 z3="-1.191096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.576026"
                                 y3="1.552313"
                                 z3="0.600634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.063419"
                                 y3="0.870404"
                                 z3="0.67344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.19955"
                                 y3="0.510034"
                                 z3="-1.091361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.327166"
                                 y3="2.363905"
                                 z3="0.130823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.533554"
                                 y3="-1.553579"
                                 z3="-0.322572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.610543"
                                 y3="1.326245"
                                 z3="0.189963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.794421"
                                 y3="-2.614039"
                                 z3="-0.269609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.296692"
                                 y3="-1.253286"
                                 z3="1.280279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.387305"
                                 y3="-1.547149"
                                 z3="0.889831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.2393"
                                 y3="-2.312475"
                                 z3="-0.084024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.964381"
                                 y3="-0.737198"
                                 z3="0.09554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.837894 0.000000 4.850153 2.736546 0.000000 2.333696 4.735333 6.532160 0.000000 6.426288 8.471199 10.905675 6.513605 0.000000 2.395803 1.477728 2.458932 4.207455 8.618738 0.000000 1.488443 2.469466 3.828755 2.726249 7.895645 1.526476 0.000000 3.804228 2.380607 1.461081 5.210505 10.136060 1.536817 2.555681 0.000000 2.402119 4.942585 7.221511 2.439842 4.243306 4.783770 3.766271 6.200483 0.000000 1.416616 4.099068 6.156329 1.257366 5.717951 3.712817 2.456826 4.989300 1.475549 0.000000 3.713962 6.252616 8.547416 2.905886 3.723728 6.101835 4.942341 7.452994 1.422907 2.489438 0.000000 2.789553 4.882708 7.208279 3.717936 3.726295 4.898472 4.277138 6.419562 1.422434 2.545898 2.447996 0.000000 5.070111 7.232437 9.649584 5.150233 1.388763 7.314222 6.528144 8.816719 2.854543 4.329287 2.454766 2.457488 0.000000 4.858663 7.268048 9.655469 4.305582 2.448150 7.232110 6.197474 8.653170 2.457204 3.786742 1.400566 2.827573 1.429411 0.000000 4.191324 6.124772 8.487888 4.893288 2.448327 6.245876 5.679109 7.777253 2.455882 3.824200 2.824189 1.402100 1.429204 2.459921 0.000000 2.618101 2.122470 2.726227 4.666852 8.443879 1.109999 2.170120 2.176265 4.865502 3.994678 6.244507 4.744982 7.193655 7.268576 6.022931 0.000000 2.127756 3.443838 4.219020 2.792125 8.258646 2.196664 1.105787 2.863157 4.122918 2.782302 5.188905 4.739114 6.890691 6.474005 6.117691 2.539681 0.000000 2.123917 2.725926 4.157262 2.583471 8.239018 2.193049 1.104705 2.840847 4.060730 2.672212 5.060670 4.778324 6.862810 6.375542 6.153760 3.104297 1.799876 0.000000 4.096449 2.667139 2.130352 5.122118 10.442897 2.172782 2.750621 1.111456 6.399895 5.099517 7.547379 6.791624 9.099717 8.805398 8.164943 3.091536 3.138865 2.580198 0.000000 4.198771 3.362075 2.061072 5.405440 10.541885 2.187357 2.881620 1.102842 6.555018 5.295759 7.769058 6.838108 9.211902 8.998195 8.204383 2.496437 2.752490 3.291211 1.806356 0.000000 4.055836 6.613385 8.794938 2.569710 4.618026 6.368046 5.044801 7.587756 2.168922 2.665249 1.095192 3.433342 3.452674 2.173887 3.919192 6.637353 5.186249 4.992063 7.559478 7.847421 0.000000 2.430620 4.111257 6.342542 4.027604 4.611899 4.157178 3.839011 5.692546 2.176521 2.772316 3.437853 1.093714 3.448971 3.921232 2.167010 3.876000 4.374043 4.490920 6.180116 6.141499 4.332354 0.000000 5.835311 8.268665 10.655604 4.967521 2.689116 8.221322 7.107664 9.604382 3.449619 4.657713 2.168750 3.924102 2.189555 1.096530 3.454870 8.300441 7.332684 7.201842 9.696756 9.927029 2.508795 5.017760 0.000000 4.832021 6.421752 8.717399 5.854322 2.688337 6.635510 6.293822 8.169350 3.448511 4.712443 3.920842 2.169608 2.188724 3.454553 1.096663 6.288150 6.768757 6.852555 8.647331 8.621988 5.015835 2.497779 4.362951 0.000000 2.401375 0.990480 3.672798 4.408539 7.534944 2.019773 2.589296 3.254035 4.202458 3.586843 5.516285 4.020189 6.325478 6.437660 5.207767 2.427712 3.624678 2.900230 3.540211 4.142530 5.982088 3.266435 7.453366 5.493016 0.000000 4.756786 2.215345 0.994004 6.561729 10.555782 2.506614 3.935031 1.983134 7.035476 6.079951 8.370636 6.927542 9.337847 9.414554 8.152982 2.847927 4.553082 4.194472 2.448733 2.862233 8.682482 6.043719 10.426082 8.332058 3.129009 0.000000 6.840338 8.684644 11.086687 7.217462 1.016264 8.897344 8.327661 10.431693 4.845176 6.309596 4.550738 4.057621 2.100963 3.374030 2.664301 8.634738 8.728275 8.745551 10.809741 10.860519 5.513187 4.772512 3.702795 2.470388 7.731389 10.698545 0.000000 7.145177 9.287726 11.743261 6.945661 1.016299 9.410763 8.584395 10.908481 4.844471 6.292319 4.054286 4.552804 2.100281 2.662717 3.373690 9.288121 8.907037 8.856384 11.159334 11.295914 4.779898 5.507738 2.469735 3.701961 8.361536 11.408230 1.743412 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6106785 0.2127208 0.1920260</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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 5881 LenP2D= 19451.</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= 176 RedAO= T EigKep= 6.04D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28.</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">-743.261403294480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.260925810222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000477484258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.475503756109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214577945887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.423507637414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051996118695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.557789398548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134281761134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568481814073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010692415525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568859536006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377721933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568939755528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080219522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568946431274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006675745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930235565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016195709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568929843769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000391796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930531961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930578921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930599715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930602003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930602089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.568930602098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-743.568930602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.412098301046e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.657479753471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.214189393553e+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=124200906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      114702 IEndB=      114702 NGot=  2818572288 MDV=  2697143911</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2697143911 LenY=  2697112494</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=  15576 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">-1.25961503e+00 -4.86611008e-01 4.28131369e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488674 -0.024293622 -0.007620341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872689 -0.035547018 0.001644110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023854506 -0.003776866 -0.019834752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019459843 0.052910480 0.008927301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013813036 0.006859700 0.001060584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011509602 0.021443020 0.000923634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022242493 0.007838171 -0.005503984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002646912 0.005795876 -0.006754313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044271884 0.014467686 0.002160396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044949331 -0.029819064 -0.005125414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024490423 0.010494193 -0.005038680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011605409 -0.029116445 0.003606309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037850049 -0.018801219 -0.003294647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215886 0.020839900 -0.005267955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013540228 -0.013648895 0.006952973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519284 -0.002394136 -0.003438508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001486758 0.008203832 -0.002064692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004283666 0.006642505 0.006289302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005039037 0.011385111 0.011816236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003493775 0.002518898 -0.004987823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010799 0.005224162 0.000426418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006622686 0.000675401 -0.000629461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005848506 0.002034422 -0.001980151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383803 -0.006007872 0.001310490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105565 0.004618457 0.018862412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004116752 -0.015357362 0.008088968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002468445 -0.003246509 0.000271014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985226 0.000057191 -0.000799426</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052910480</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014887301</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598416888832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598532636240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115747408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598531397537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001238703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598533521369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002123832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560140627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026619258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598559926263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000214364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560323595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560446813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560453111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560453334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560453403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598560453416</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">-743.598560453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.400990645405e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.625846362906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.199066975158e+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=124200906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      114702 IEndB=      114702 NGot=  2818572288 MDV=  2697143911</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2697143911 LenY=  2697112494</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.805704 -18.767422 -18.753953 -18.746112 -14.031361 -10.024245 -9.973195 -9.959686 -9.958661 -9.942725 -9.920819 -9.920073 -9.918364 -9.916257 -9.915465 -1.002007 -0.942792 -0.922962 -0.909201 -0.863470 -0.780059 -0.716742 -0.689984 -0.688111 -0.631688 -0.582023 -0.571522 -0.545532 -0.518212 -0.495491 -0.491106 -0.482151 -0.461758 -0.436914 -0.428341 -0.409254 -0.405024 -0.392789 -0.389154 -0.384070 -0.368429 -0.360944 -0.359088 -0.350860 -0.344855 -0.318687 -0.306099 -0.295515 -0.283986 -0.270818 -0.257563 -0.238961 -0.231354 -0.226526 -0.208190 -0.194120 -0.076611 -0.047708 0.010847 0.019460 0.040665 0.064402 0.077083 0.087731 0.092984 0.102049 0.105110 0.116642 0.131799 0.132904 0.145114 0.150063 0.155555 0.159379 0.169546 0.177129 0.184629 0.196901 0.206084 0.210068 0.216039 0.229003 0.247240 0.254995 0.271418 0.276890 0.279574 0.290106 0.297933 0.307082 0.321671 0.325206 0.343786 0.346879 0.348672 0.356117 0.364506 0.373101 0.379339 0.382382 0.390371 0.397121 0.406253 0.408501 0.420467 0.424069 0.430447 0.453456 0.465419 0.476927 0.485315 0.489060 0.524696 0.528051 0.540965 0.616972 0.623213 0.636680 0.644970 0.653790 0.655278 0.685895 0.704456 0.723496 0.732484 0.771633 0.796230 0.797132 0.826382 0.846578 0.848890 0.883180 0.892280 0.899204 0.906115 0.920383 0.928271 0.945665 0.959190 0.980472 1.007711 1.033768 1.041054 1.054018 1.063199 1.073683 1.084615 1.128315 1.143594 1.183255 1.194445 1.198421 1.264379 1.305224 1.372847 1.400534 1.461448 1.647918 1.653450 1.675756 1.764635 22.262053 22.451042 22.478498 22.561525 22.567869 22.574060 22.608328 22.660982 22.704666 22.769461 31.470244 41.481704 41.503647 41.515321 41.560625</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.115982 29.118961 29.117160 29.118944 22.046798 15.956471 15.957970 15.959044 15.957841 15.958880 15.954548 15.953701 15.954776 15.954904 15.954889 2.464856 2.453041 2.774744 2.659819 1.860790 1.573769 1.703138 1.614538 1.723821 1.764632 1.695521 1.423580 1.619655 1.684505 1.227012 1.405846 1.437438 1.516261 1.658584 1.515468 1.727199 1.350216 1.670030 1.442470 1.665709 1.192282 1.545887 1.463837 1.446074 1.520789 1.718556 1.867416 2.097329 1.401221 2.140388 2.252536 1.185920 2.237151 2.452245 2.244747 1.569641 1.916870 1.377328 1.933394 2.049219 1.283940 1.810600 1.626201 1.189819 1.226757 1.584135 1.687485 1.741616 1.406113 1.272626 1.354767 1.404289 1.631587 1.909814 2.399975 1.876540 1.477304 1.543565 1.167917 1.237070 1.558529 1.714199 1.473799 1.532653 1.431951 1.830593 1.425400 1.566966 1.265122 1.374276 1.320041 1.450383 1.795385 2.010515 1.839093 1.658656 1.891347 2.018079 1.664900 1.802966 1.951900 1.783394 1.983398 1.717960 2.474025 2.287746 2.425929 2.015391 2.116045 2.045703 1.670386 1.984510 1.949518 2.323826 2.432979 3.217030 2.498880 2.422063 2.235636 2.318358 2.338738 2.449394 2.603218 2.626786 2.599093 2.583218 2.643405 2.625585 2.640460 2.965121 2.779564 3.087098 3.051173 2.934229 2.930546 2.876051 2.925014 2.894853 2.989558 3.020141 2.783364 2.686285 3.059987 2.908187 2.798259 2.807925 2.605276 2.590592 2.638646 2.940668 2.663157 2.733266 3.074964 2.814739 3.009747 3.392690 3.073588 4.934523 4.708530 4.974879 5.368262 57.410895 57.413015 57.408996 57.404922 57.399048 57.398379 57.376425 57.391950 57.398785 57.381417 80.071081 105.851871 105.850798 105.849160 105.840035</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.400990645405D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5449.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T06:12:15.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.226362 -0.411554 -0.414210 -0.235087 -0.698158 -0.146768 -0.276371 -0.359700 0.270885 0.147332 -0.376337 -0.342814 0.524781 -0.422448 -0.422912 0.266176 0.225438 0.209535 0.183758 0.225127 0.264189 0.270629 0.228793 0.228340 0.330138 0.346918 0.305507 0.305173</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.02425 -9.97319 -9.95969 -9.95866 -9.94272 -9.92082 -9.92007 -9.91836 -9.91626 -9.91546 -1.00201 -0.94279 -0.92296 -0.90920 -0.86347 -0.78006 -0.71674 -0.68998 -0.68811 -0.63169 -0.58202 -0.57152 -0.54553 -0.51821 -0.49549 -0.49111 -0.48215 -0.46176 -0.43691 -0.42834 -0.40925 -0.40502 -0.39279 -0.38915 -0.38407 -0.36843 -0.36094 -0.35909 -0.35086 -0.34485 -0.31869 -0.30610 -0.29552 -0.28399 -0.27082 -0.25756 -0.23896 -0.23135 -0.22653 -0.20819 -0.19412</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07661 -0.04771 0.01085 0.01946 0.04066 0.06440 0.07708 0.08773 0.09298 0.10205 0.10511 0.11664 0.13180 0.13290 0.14511 0.15006 0.15556 0.15938 0.16955 0.17713 0.18463 0.19690 0.20608 0.21007 0.21604 0.22900 0.24724 0.25499 0.27142 0.27689 0.27957 0.29011 0.29793 0.30708 0.32167 0.32521 0.34379 0.34688 0.34867 0.35612 0.36451 0.37310 0.37934 0.38238 0.39037 0.39712 0.40625 0.40850 0.42047 0.42407 0.43045 0.45346 0.46542 0.47693 0.48531 0.48906 0.52470 0.52805 0.54096 0.61697 0.62321 0.63668 0.64497 0.65379 0.65528 0.68590 0.70446 0.72350 0.73248 0.77163 0.79623 0.79713 0.82638 0.84658 0.84889 0.88318 0.89228 0.89920 0.90612 0.92038 0.92827 0.94566 0.95919 0.98047 1.00771 1.03377 1.04105 1.05402 1.06320 1.07368 1.08461 1.12832 1.14359 1.18326 1.19444 1.19842 1.26438 1.30522 1.37285 1.40053 1.46145 1.64792 1.65345 1.67576 1.76464 22.26205 22.45104 22.47850 22.56153 22.56787 22.57406 22.60833 22.66098 22.70467 22.76946 31.47024 41.48170 41.50365 41.51532 41.56062</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.80570 -18.76742 -18.75395 -18.74611 -14.03136 -10.02425 -9.97319 -9.95969 -9.95866 -9.94272 -9.92082 -9.92007 -9.91836 -9.91626 -9.91546 -1.00201 -0.94279 -0.92296 -0.90920 -0.86347 -0.78006 -0.71674 -0.68998 -0.68811 -0.63169 -0.58202 -0.57152 -0.54553 -0.51821 -0.49549 -0.49111 -0.48215 -0.46176 -0.43691 -0.42834 -0.40925 -0.40502 -0.39279 -0.38915 -0.38407 -0.36843 -0.36094 -0.35909 -0.35086 -0.34485 -0.31869 -0.30610 -0.29552 -0.28399 -0.27082 -0.25756 -0.23896 -0.23135 -0.22653 -0.20819 -0.19412 -0.07661 -0.04771 0.01085 0.01946 0.04066 0.06440 0.07708 0.08773 0.09298 0.10205 0.10511 0.11664 0.13180 0.13290 0.14511 0.15006 0.15556 0.15938 0.16955 0.17713 0.18463 0.19690 0.20608 0.21007 0.21604 0.22900 0.24724 0.25499 0.27142 0.27689 0.27957 0.29011 0.29793 0.30708 0.32167 0.32521 0.34379 0.34688 0.34867 0.35612 0.36451 0.37310 0.37934 0.38238 0.39037 0.39712 0.40625 0.40850 0.42047 0.42407 0.43045 0.45346 0.46542 0.47693 0.48531 0.48906 0.52470 0.52805 0.54096 0.61697 0.62321 0.63668 0.64497 0.65379 0.65528 0.68590 0.70446 0.72350 0.73248 0.77163 0.79623 0.79713 0.82638 0.84658 0.84889 0.88318 0.89228 0.89920 0.90612 0.92038 0.92827 0.94566 0.95919 0.98047 1.00771 1.03377 1.04105 1.05402 1.06320 1.07368 1.08461 1.12832 1.14359 1.18326 1.19444 1.19842 1.26438 1.30522 1.37285 1.40053 1.46145 1.64792 1.65345 1.67576 1.76464 22.26205 22.45104 22.47850 22.56153 22.56787 22.57406 22.60833 22.66098 22.70467 22.76946 31.47024 41.48170 41.50365 41.51532 41.56062</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="176">0.58055 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09610 -0.01733 0.07864 -0.02225 0.00059 0.00508 0.01461 0.00105 0.01715 -0.00791 0.02007 0.01089 -0.00700 -0.03257 -0.00738 -0.00185 0.00104 0.01031 -0.01554 0.01041 0.00712 0.00237 -0.01256 0.00860 0.01195 0.00168 -0.00337 -0.01552 0.00558 -0.00191 0.02481 0.02311 0.00190 0.00085 -0.00764 0.00055 -0.00022 -0.00104 0.00654 -0.00332 0.00012 -0.00023 -0.00099 0.01393 -0.04225 -0.00138 -0.02327 -0.02784 -0.00185 0.01120 -0.01386 -0.00396 0.01001 -0.00522 -0.00021 -0.00508 -0.00258 -0.00469 0.02611 -0.00057 0.02100 0.00545 -0.00618 0.00702 0.00160 0.00003 -0.01407 -0.00837 0.00853 -0.00586 -0.00050 0.00405 0.00061 -0.00015 -0.00068 0.00005 -0.00038 0.00242 0.00056 -0.00430 -0.00279 -0.00707 -0.00545 -0.00150 0.00174 0.00313 0.00500 0.00362 -0.00120 0.00099 0.01087 0.01252 -0.00474 -0.00462 0.00340 0.00137 0.00673 0.00407 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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.320688 -0.489635 -0.445169 -0.260146 -0.682084 -0.103433 -0.272447 -0.304609 0.233411 0.186770 -0.332843 -0.327237 0.501984 -0.403976 -0.399053 0.225985 0.224731 0.244107 0.192652 0.206963 0.266414 0.257161 0.224043 0.222273 0.366357 0.361309 0.313299 0.313859</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">-2.81299822e+00 -9.11406415e-01 -8.02699952e-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">-7.1499 -2.3166 -0.2040</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5186</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.7173 -86.9110 -91.1642</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.7662 -1.7820 -0.5537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8802 -1.3135 -5.5667 14.7662 -1.7820 -0.5537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-403.5129 -42.0748 -3.6871 -42.1766 18.1630 6.9185 10.2291 2.8018 2.7388 -11.1795</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5980.9782 -783.7642 -173.1033 465.8821 -25.1785 12.8277 26.6962 -70.2647 18.0759 -968.0961 -1058.2815 -159.9176 -28.0667 3.4311 -20.7788</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">-743.5985605</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.977E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.057E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1152861,-0.9765618,-4.1387243,10.9782828,-1.3248974,-0.4116768</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8129982 -0.9114064 -0.08027</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="1.10908703"
                        y3="0.23270481"
                        z3="-0.1853358">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004661 -0.000011074 -0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006324 0.000010951 0.000000931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001426 0.000001764 0.000011072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005468 -0.000003303 -0.000013990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002207 -0.000004134 0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000813 -0.000007071 0.000015515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007598 0.000000572 -0.000001301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000513 0.000006568 -0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006669 0.000000901 -0.000004330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003511 0.000012866 -0.000006817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005944 -0.000000185 -0.000010936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004705 -0.000001927 0.000001918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003915 0.000000450 -0.000000942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003618 -0.000003327 -0.000009267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001266 -0.000002160 0.000005165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001060 -0.000002183 0.000007078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002179 -0.000004365 -0.000006596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002272 0.000001765 -0.000006233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001426 0.000005195 0.000000148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002449 -0.000003591 0.000002502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002324 -0.000000389 -0.000016579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001725 -0.000002195 0.000007596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000478 -0.000000695 -0.000013757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001413 -0.000002691 0.000010513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002282 0.000005696 0.000011481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000858 0.000006776 0.000014418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001534 -0.000002490 0.000005867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000723 -0.000001724 -0.000002926</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.25502907"
                        y3="-1.02262703"
                        z3="1.18313583"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.77445985"
                        y3="-1.05871985"
                        z3="0.11549816"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.23290234"
                        y3="2.39355465"
                        z3="-0.08959074"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.12776463"
                        y3="-1.3055032"
                        z3="-0.00428404"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.43548748"
                        y3="-0.33510926"
                        z3="-0.11240774"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.46759702"
                        y3="0.83881719"
                        z3="-0.23575096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.91017129"
                        y3="0.09745289"
                        z3="-0.11039312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27857409"
                        y3="0.47828332"
                        z3="-0.09077786"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03368509"
                        y3="1.15240987"
                        z3="-0.11860132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44695222"
                        y3="1.27841462"
                        z3="0.04831543"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42562"
                        y3="-0.93199247"
                        z3="-0.20400128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86808841"
                        y3="-0.72149931"
                        z3="-0.0328697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.72019643"
                        y3="0.69578534"
                        z3="0.07959283"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.69550987"
                        y3="-1.52575351"
                        z3="-0.17729732"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.26046697"
                        y3="-1.0548838"
                        z3="-0.93908163"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.59069525"
                        y3="1.38189115"
                        z3="-1.19109561"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57602572"
                        y3="1.55231292"
                        z3="0.60063366"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.06341852"
                        y3="0.87040427"
                        z3="0.67344045"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19954958"
                        y3="0.51003396"
                        z3="-1.09136093"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.32716559"
                        y3="2.36390537"
                        z3="0.13082338"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.53355443"
                        y3="-1.55357857"
                        z3="-0.32257186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61054341"
                        y3="1.32624469"
                        z3="0.18996273"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.794421"
                        y3="-2.61403874"
                        z3="-0.26960881"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2966916"
                        y3="-1.25328647"
                        z3="1.28027888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.38730517"
                        y3="-1.5471491"
                        z3="0.88983103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.23930048"
                        y3="-2.31247547"
                        z3="-0.08402409"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.9643814"
                        y3="-0.73719825"
                        z3="0.0955404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000008692</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.10909"
                        y3="0.23271"
                        z3="-0.18534"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.25503"
                        y3="-1.02263"
                        z3="1.18314"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.77446"
                        y3="-1.05872"
                        z3="0.1155"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.2329"
                        y3="2.39356"
                        z3="-0.08959"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.12777"
                        y3="-1.3055"
                        z3="-0.00428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.43549"
                        y3="-0.33511"
                        z3="-0.11241"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.4676"
                        y3="0.83882"
                        z3="-0.23575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.91017"
                        y3="0.09745"
                        z3="-0.11039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27857"
                        y3="0.47828"
                        z3="-0.09078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03369"
                        y3="1.15241"
                        z3="-0.1186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44695"
                        y3="1.27842"
                        z3="0.04832"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42562"
                        y3="-0.93199"
                        z3="-0.2040"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86809"
                        y3="-0.7215"
                        z3="-0.03287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7202"
                        y3="0.69579"
                        z3="0.07959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.69551"
                        y3="-1.52575"
                        z3="-0.1773"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.26047"
                        y3="-1.05488"
                        z3="-0.93908"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5907"
                        y3="1.38189"
                        z3="-1.1911"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57603"
                        y3="1.55231"
                        z3="0.60063"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.06342"
                        y3="0.8704"
                        z3="0.67344"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19955"
                        y3="0.51003"
                        z3="-1.09136"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.32717"
                        y3="2.3639"
                        z3="0.13082"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.53355"
                        y3="-1.55358"
                        z3="-0.32257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61054"
                        y3="1.32625"
                        z3="0.18996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.79442"
                        y3="-2.61404"
                        z3="-0.26961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.29669"
                        y3="-1.25329"
                        z3="1.28028"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.38731"
                        y3="-1.54715"
                        z3="0.88983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2393"
                        y3="-2.31248"
                        z3="-0.08402"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.96438"
                        y3="-0.7372"
                        z3="0.09554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</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/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4094.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=000008692-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000008692</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000179 0.000040 0.096233 0.032682</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.066266e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">943.0817561029</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.109087"
                                 y3="0.232705"
                                 z3="-0.185336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.255029"
                                 y3="-1.022627"
                                 z3="1.183136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.77446"
                                 y3="-1.05872"
                                 z3="0.115498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.232902"
                                 y3="2.393555"
                                 z3="-0.089591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.127765"
                                 y3="-1.305503"
                                 z3="-0.004284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.435487"
                                 y3="-0.335109"
                                 z3="-0.112408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.467597"
                                 y3="0.838817"
                                 z3="-0.235751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.910171"
                                 y3="0.097453"
                                 z3="-0.110393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.278574"
                                 y3="0.478283"
                                 z3="-0.090778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.033685"
                                 y3="1.15241"
                                 z3="-0.118601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.446952"
                                 y3="1.278415"
                                 z3="0.048315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.42562"
                                 y3="-0.931992"
                                 z3="-0.204001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.868088"
                                 y3="-0.721499"
                                 z3="-0.03287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.720196"
                                 y3="0.695785"
                                 z3="0.079593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.69551"
                                 y3="-1.525754"
                                 z3="-0.177297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.260467"
                                 y3="-1.054884"
                                 z3="-0.939082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.590695"
                                 y3="1.381891"
                                 z3="-1.191096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.576026"
                                 y3="1.552313"
                                 z3="0.600634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.063419"
                                 y3="0.870404"
                                 z3="0.67344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.19955"
                                 y3="0.510034"
                                 z3="-1.091361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.327166"
                                 y3="2.363905"
                                 z3="0.130823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.533554"
                                 y3="-1.553579"
                                 z3="-0.322572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.610543"
                                 y3="1.326245"
                                 z3="0.189963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.794421"
                                 y3="-2.614039"
                                 z3="-0.269609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.296692"
                                 y3="-1.253286"
                                 z3="1.280279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.387305"
                                 y3="-1.547149"
                                 z3="0.889831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.2393"
                                 y3="-2.312475"
                                 z3="-0.084024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.964381"
                                 y3="-0.737198"
                                 z3="0.09554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.837894 0.000000 4.850153 2.736546 0.000000 2.333697 4.735334 6.532161 0.000000 6.426289 8.471199 10.905676 6.513606 0.000000 2.395802 1.477728 2.458932 4.207455 8.618738 0.000000 1.488443 2.469466 3.828755 2.726249 7.895645 1.526475 0.000000 3.804228 2.380607 1.461081 5.210505 10.136060 1.536817 2.555681 0.000000 2.402119 4.942585 7.221511 2.439842 4.243306 4.783769 3.766271 6.200482 0.000000 1.416616 4.099068 6.156330 1.257366 5.717952 3.712817 2.456826 4.989300 1.475549 0.000000 3.713962 6.252615 8.547417 2.905886 3.723729 6.101834 4.942341 7.452994 1.422907 2.489437 0.000000 2.789553 4.882708 7.208279 3.717936 3.726295 4.898471 4.277138 6.419561 1.422434 2.545898 2.447995 0.000000 5.070111 7.232437 9.649584 5.150233 1.388763 7.314221 6.528143 8.816718 2.854543 4.329286 2.454766 2.457487 0.000000 4.858663 7.268047 9.655468 4.305581 2.448150 7.232109 6.197474 8.653169 2.457204 3.786741 1.400566 2.827572 1.429410 0.000000 4.191324 6.124772 8.487888 4.893288 2.448328 6.245876 5.679110 7.777253 2.455882 3.824201 2.824189 1.402101 1.429204 2.459921 0.000000 2.618101 2.122470 2.726227 4.666853 8.443879 1.109999 2.170120 2.176265 4.865502 3.994679 6.244507 4.744982 7.193654 7.268576 6.022931 0.000000 2.127756 3.443839 4.219020 2.792126 8.258646 2.196663 1.105788 2.863157 4.122918 2.782302 5.188905 4.739114 6.890690 6.474005 6.117692 2.539681 0.000000 2.123917 2.725925 4.157262 2.583472 8.239019 2.193049 1.104705 2.840847 4.060730 2.672212 5.060670 4.778324 6.862809 6.375542 6.153760 3.104297 1.799876 0.000000 4.096449 2.667139 2.130352 5.122119 10.442898 2.172782 2.750621 1.111455 6.399896 5.099518 7.547379 6.791624 9.099717 8.805398 8.164944 3.091536 3.138866 2.580199 0.000000 4.198771 3.362075 2.061072 5.405440 10.541885 2.187358 2.881620 1.102842 6.555018 5.295760 7.769058 6.838108 9.211902 8.998195 8.204384 2.496437 2.752491 3.291211 1.806356 0.000000 4.055836 6.613385 8.794938 2.569710 4.618026 6.368046 5.044801 7.587756 2.168922 2.665249 1.095192 3.433341 3.452673 2.173886 3.919192 6.637353 5.186249 4.992063 7.559479 7.847422 0.000000 2.430620 4.111256 6.342541 4.027605 4.611900 4.157177 3.839011 5.692545 2.176522 2.772317 3.437854 1.093714 3.448971 3.921232 2.167010 3.876000 4.374043 4.490920 6.180117 6.141500 4.332354 0.000000 5.835310 8.268665 10.655604 4.967521 2.689117 8.221321 7.107664 9.604381 3.449619 4.657712 2.168750 3.924102 2.189555 1.096530 3.454870 8.300441 7.332684 7.201842 9.696756 9.927030 2.508794 5.017760 0.000000 4.832021 6.421753 8.717399 5.854322 2.688337 6.635510 6.293822 8.169350 3.448511 4.712444 3.920843 2.169609 2.188724 3.454553 1.096663 6.288150 6.768757 6.852555 8.647331 8.621988 5.015835 2.497779 4.362951 0.000000 2.401375 0.990480 3.672797 4.408540 7.534945 2.019772 2.589295 3.254034 4.202458 3.586843 5.516285 4.020189 6.325478 6.437660 5.207768 2.427713 3.624678 2.900229 3.540211 4.142530 5.982088 3.266435 7.453366 5.493017 0.000000 4.756786 2.215345 0.994004 6.561729 10.555782 2.506615 3.935030 1.983134 7.035475 6.079951 8.370636 6.927542 9.337846 9.414553 8.152982 2.847927 4.553082 4.194471 2.448732 2.862233 8.682482 6.043719 10.426081 8.332058 3.129008 0.000000 6.840338 8.684643 11.086687 7.217461 1.016263 8.897343 8.327660 10.431693 4.845176 6.309595 4.550738 4.057620 2.100963 3.374030 2.664301 8.634738 8.728274 8.745551 10.809740 10.860519 5.513185 4.772512 3.702795 2.470388 7.731389 10.698544 0.000000 7.145177 9.287726 11.743260 6.945661 1.016298 9.410762 8.584395 10.908480 4.844471 6.292318 4.054286 4.552804 2.100281 2.662717 3.373689 9.288121 8.907036 8.856384 11.159334 11.295914 4.779897 5.507738 2.469735 3.701961 8.361536 11.408229 1.743411 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.888161"
                                 y3="0.257873"
                                 z3="-0.205489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.052487"
                                 y3="-1.128555"
                                 z3="0.997487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.54629"
                                 y3="-1.091168"
                                 z3="-0.128671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.035679"
                                 y3="2.408938"
                                 z3="0.098377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.357712"
                                 y3="-1.241599"
                                 z3="-0.010974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.209929"
                                 y3="-0.33225"
                                 z3="-0.237337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.251048"
                                 y3="0.855466"
                                 z3="-0.235242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.688451"
                                 y3="0.086986"
                                 z3="-0.232705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.494175"
                                 y3="0.512886"
                                 z3="-0.03338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.176338"
                                 y3="1.176626"
                                 z3="-0.033627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.651135"
                                 y3="1.306947"
                                 z3="0.202361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.657631"
                                 y3="-0.880981"
                                 z3="-0.265186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.093344"
                                 y3="-0.667161"
                                 z3="-0.018564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.928991"
                                 y3="0.733748"
                                 z3="0.213073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.932347"
                                 y3="-1.464897"
                                 z3="-0.260076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.008929"
                                 y3="-0.97591"
                                 z3="-1.119039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.357532"
                                 y3="1.4787"
                                 z3="-1.142439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.385638"
                                 y3="1.492545"
                                 z3="0.657165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.867226"
                                 y3="0.787519"
                                 z3="0.611466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.959294"
                                 y3="0.581162"
                                 z3="-1.1807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.518827"
                                 y3="2.38016"
                                 z3="0.376005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.77467"
                                 y3="-1.496815"
                                 z3="-0.458426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.810334"
                                 y3="1.359121"
                                 z3="0.398876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.04404"
                                 y3="-2.540204"
                                 z3="-0.444221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.09441"
                                 y3="-1.359321"
                                 z3="1.096912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.172217"
                                 y3="-1.642144"
                                 z3="0.609257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.480937"
                                 y3="-2.236901"
                                 z3="-0.175234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.186194"
                                 y3="-0.677643"
                                 z3="0.157652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6106783 0.2127209 0.1920260</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= 6786 NPrTT= 34807 LenC2= 5881 LenP2D= 19451.</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= 176 RedAO= T EigKep= 6.04D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28.</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">-743.310713382836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.398130785972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087417403136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.453801277883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055670491912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.971354003531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.482447274353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.560321145704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.588967142173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.595764996288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035443850584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598444183164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002679186877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598574159898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129976733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598583767467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009607569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598586049545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002282078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538366556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047682989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538557994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538495690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538624944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538639308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538639619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538639716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.598538639708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-743.598538640</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.400990836421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.625846389279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.199067010894e+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=124200494.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      114290 IEndB=      114290 NGot=  2818572288 MDV=  2697144323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2697144323 LenY=  2697112906</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=  15576 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 2818571828 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=124094566.</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= 15576 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 5.02D+02 1.86D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.43D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 6.12D-01 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.72D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.22D-08 1.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.16D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 7.90D-16 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 87 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 139.83 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">215.362 21.211 133.085 -6.443 4.487 71.047</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.369 61.070 286.308 -13.052 16.182 112.727</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">PT847.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T06:14:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.80569 -18.76744 -18.75395 -18.74610 -14.03136 -10.02424 -9.97320 -9.95968 -9.95866 -9.94272 -9.92082 -9.92007 -9.91837 -9.91626 -9.91547 -1.00200 -0.94280 -0.92296 -0.90920 -0.86347 -0.78006 -0.71674 -0.68998 -0.68811 -0.63169 -0.58202 -0.57152 -0.54553 -0.51821 -0.49549 -0.49111 -0.48215 -0.46176 -0.43691 -0.42834 -0.40925 -0.40502 -0.39279 -0.38915 -0.38407 -0.36843 -0.36094 -0.35909 -0.35086 -0.34486 -0.31869 -0.30610 -0.29552 -0.28399 -0.27082 -0.25756 -0.23896 -0.23136 -0.22653 -0.20819 -0.19412</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07661 -0.04771 0.01085 0.01946 0.04066 0.06440 0.07709 0.08773 0.09298 0.10206 0.10512 0.11664 0.13180 0.13290 0.14511 0.15007 0.15555 0.15938 0.16955 0.17713 0.18464 0.19691 0.20608 0.21007 0.21604 0.22901 0.24727 0.25499 0.27143 0.27691 0.27956 0.29010 0.29792 0.30710 0.32167 0.32521 0.34379 0.34687 0.34868 0.35614 0.36452 0.37310 0.37935 0.38238 0.39036 0.39710 0.40626 0.40851 0.42046 0.42408 0.43045 0.45346 0.46540 0.47692 0.48533 0.48907 0.52472 0.52807 0.54098 0.61699 0.62322 0.63668 0.64495 0.65379 0.65528 0.68592 0.70447 0.72352 0.73251 0.77164 0.79623 0.79714 0.82641 0.84658 0.84892 0.88318 0.89229 0.89920 0.90611 0.92038 0.92827 0.94567 0.95919 0.98047 1.00771 1.03378 1.04102 1.05403 1.06320 1.07368 1.08462 1.12832 1.14360 1.18323 1.19444 1.19840 1.26439 1.30524 1.37288 1.40055 1.46145 1.64792 1.65347 1.67576 1.76467 22.26205 22.45105 22.47850 22.56152 22.56787 22.57406 22.60833 22.66098 22.70466 22.76946 31.47024 41.48169 41.50365 41.51533 41.56063</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.320764 -0.489641 -0.445173 -0.260198 -0.682071 -0.103325 -0.272384 -0.304688 0.233432 0.186878 -0.332869 -0.327172 0.501965 -0.403946 -0.399082 0.225953 0.224708 0.244053 0.192672 0.206967 0.266419 0.257131 0.224038 0.222271 0.366357 0.361315 0.313295 0.313860</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.320764 -0.123284 -0.083858 -0.260198 -0.054916 0.122628 0.196376 0.094950 0.233432 0.186878 -0.066451 -0.070041 0.501965 -0.179908 -0.176811</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">-2.82285811e+00 -8.79039074e-01 -9.23981010e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.15361820e+02 2.12114497e+01 1.33084731e+02 -6.44325587e+00 4.48713309e+00 7.10470112e+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">-16.1767 -6.3900 -0.0009 -0.0003 0.0004 4.4716 20.1191 36.2574 51.5008</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">18.7408 36.1908 51.4425 70.7440 97.8083 109.0232 149.5169 162.2407 221.7841 249.6253 289.7118 298.1856 360.2743 388.4048 389.7438 411.2684 419.5230 429.1125 454.5652 496.1712 506.3181 510.8591 528.5444 611.1731 633.9862 676.5843 754.8205 772.9817 820.5875 823.5559 834.6077 843.7720 907.6589 911.9148 969.9186 983.3930 987.0826 997.6768 1017.6340 1025.6653 1052.2576 1073.0729 1103.2926 1132.3911 1159.1892 1180.8208 1208.1659 1239.4956 1247.5059 1287.2962 1309.5873 1320.9114 1329.1488 1354.9496 1377.3214 1392.7012 1398.6218 1451.1767 1452.9773 1465.3982 1518.4431 1569.6902 1619.5752 1633.3741 1648.3569 2957.1065 2985.8900 3008.8465 3075.4884 3083.6928 3125.7850 3128.5463 3159.8880 3171.9924 3522.8625 3559.2612 3573.1125 3698.5864</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.1954 4.3046 6.3477 5.1671 6.3127 3.1695 4.7012 4.0437 5.3065 5.1975 4.9105 3.5699 4.4440 1.4609 2.1834 1.5839 1.4608 1.2244 2.4236 1.3152 2.7375 3.1065 3.6899 5.9257 6.8958 4.0725 4.4324 6.3915 4.4198 1.2823 4.3174 1.8341 3.0886 2.0098 1.3653 1.3580 4.5288 3.3281 1.6420 2.2416 3.5112 1.9582 3.1317 1.2153 1.1901 1.1430 1.1302 1.2795 1.9794 1.4921 1.3164 1.2979 2.8795 1.3111 1.4047 4.6448 1.4132 3.8556 1.1166 1.0877 3.2056 7.1642 10.2074 3.1101 1.4744 1.0692 1.0833 1.0573 1.0997 1.1026 1.0895 1.0892 1.0955 1.0949 1.0650 1.0452 1.0658 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0009 0.0033 0.0099 0.0152 0.0356 0.0222 0.0619 0.0627 0.1538 0.1908 0.2428 0.1870 0.3399 0.1299 0.1954 0.1578 0.1515 0.1328 0.2951 0.1908 0.4135 0.4777 0.6073 1.3041 1.6330 1.0984 1.4879 2.2500 1.7535 0.5124 1.7719 0.7694 1.4992 0.9847 0.7567 0.7738 2.5998 1.9518 1.0019 1.3894 2.2906 1.3285 2.2460 0.9182 0.9422 0.9390 0.9720 1.1582 1.8150 1.4569 1.3302 1.3343 2.9972 1.4182 1.5701 5.3080 1.6288 4.7839 1.3889 1.3761 4.3546 10.4003 15.7750 4.8888 2.3602 5.5087 5.6905 5.6398 6.1286 6.1776 6.2717 6.2810 6.4447 6.4907 7.7874 7.8010 8.0169 8.8978</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.0544 0.2964 1.0708 6.0737 3.5398 2.5016 4.0250 4.3078 1.8033 11.0155 9.5161 7.3863 2.1989 122.5825 44.7763 4.4348 16.1305 298.4088 15.2864 135.2066 27.2478 43.9350 20.2328 6.2961 2.3477 26.7054 11.1481 26.5018 5.6606 2.8129 42.8206 68.9748 12.6946 6.5666 0.5062 1.0903 136.3167 29.2945 66.1314 210.6781 196.0048 21.1202 21.4816 14.1242 5.5289 194.0351 1.3019 145.6549 195.6841 57.9752 2.5364 24.9566 104.7528 2.7906 49.9225 10.6172 15.1630 6.6269 4.4460 7.0990 67.2561 25.6953 470.6930 59.7000 291.3222 42.2836 51.1339 27.2262 3.6400 51.1922 13.3663 19.6731 9.3325 4.4419 14.9414 118.6032 13.0463 24.7247</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.37" size="3">-0.000030776 0.000014281 -0.000013351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003434 -0.000006392 -0.000009909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000171 -0.000011839 0.000034468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000018881 -0.000047345 -0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000014917 0.000006094 -0.000037277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000458 0.000001637 0.000008574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000037814 0.000065322 0.000005927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000023395 0.000002248 -0.000020121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000040832 -0.000124301 0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003901 0.000008877 0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000022190 -0.000024495 0.000015615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000011790 0.000003167 0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000006932 -0.000004603 -0.000015135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000000784 0.000014054 -0.000007473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000002765 0.000003620 0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000019972 -0.000059435 0.000072896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000016000 -0.000031483 0.000009434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000008107 -0.000005145 -0.000005784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000000676 -0.000015125 -0.000009935</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.255029"
                        y3="-1.022627"
                        z3="1.183136"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.77446"
                        y3="-1.05872"
                        z3="0.115498"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.232902"
                        y3="2.393555"
                        z3="-0.089591"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.127765"
                        y3="-1.305503"
                        z3="-0.004284"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.435487"
                        y3="-0.335109"
                        z3="-0.112408"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.467597"
                        y3="0.838817"
                        z3="-0.235751"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.910171"
                        y3="0.097453"
                        z3="-0.110393"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.278574"
                        y3="0.478283"
                        z3="-0.090778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.033685"
                        y3="1.15241"
                        z3="-0.118601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.446952"
                        y3="1.278415"
                        z3="0.048315"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42562"
                        y3="-0.931992"
                        z3="-0.204001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.868088"
                        y3="-0.721499"
                        z3="-0.03287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.720196"
                        y3="0.695785"
                        z3="0.079593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.69551"
                        y3="-1.525754"
                        z3="-0.177297"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.260467"
                        y3="-1.054884"
                        z3="-0.939082"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.590695"
                        y3="1.381891"
                        z3="-1.191096"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.576026"
                        y3="1.552313"
                        z3="0.600634"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.063419"
                        y3="0.870404"
                        z3="0.67344"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19955"
                        y3="0.510034"
                        z3="-1.091361"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.327166"
                        y3="2.363905"
                        z3="0.130823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.533554"
                        y3="-1.553579"
                        z3="-0.322572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.610543"
                        y3="1.326245"
                        z3="0.189963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.794421"
                        y3="-2.614039"
                        z3="-0.269609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.296692"
                        y3="-1.253286"
                        z3="1.280279"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.387305"
                        y3="-1.547149"
                        z3="0.889831"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2393"
                        y3="-2.312475"
                        z3="-0.084024"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.964381"
                        y3="-0.737198"
                        z3="0.09554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,8,7,9,13,6,10,5,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:28OOOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;;s1s4s9;s9;s9;s5;s11s13;s12s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
