<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.12777"
                        y3="1.17389"
                        z3="-0.80142"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.97753"
                        y3="3.12459"
                        z3="-0.33295"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.25515"
                        y3="-1.95492"
                        z3="-0.62997"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6004"
                        y3="-1.82039"
                        z3="1.50263"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.10017"
                        y3="-1.44066"
                        z3="0.46098"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.20898"
                        y3="-0.96384"
                        z3="-0.10175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.09518"
                        y3="-0.22422"
                        z3="-0.50848"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.87683"
                        y3="-0.17909"
                        z3="1.04928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.12606"
                        y3="-1.02808"
                        z3="-1.33221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88277"
                        y3="-2.38862"
                        z3="0.36308"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1543"
                        y3="1.27211"
                        z3="0.67078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21303"
                        y3="-0.22601"
                        z3="0.55238"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.07869"
                        y3="1.93902"
                        z3="-0.13707"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4912"
                        y3="-0.59611"
                        z3="-1.48976"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.23782"
                        y3="-0.21944"
                        z3="1.95436"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.82412"
                        y3="-0.67516"
                        z3="1.34185"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.12606"
                        y3="-1.39103"
                        z3="-1.07091"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.24501"
                        y3="-0.0471"
                        z3="-1.80884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.72915"
                        y3="-1.70689"
                        z3="-2.0977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.36724"
                        y3="-2.41912"
                        z3="1.3287"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.79711"
                        y3="-2.98513"
                        z3="0.47938"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.25571"
                        y3="-2.92213"
                        z3="-0.36495"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.34745"
                        y3="1.88062"
                        z3="1.58292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.10177"
                        y3="1.34276"
                        z3="0.08535"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.81199"
                        y3="-0.1349"
                        z3="1.58684"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.84446"
                        y3="0.68876"
                        z3="0.39989"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C8H13NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</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/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/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-26438.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=000223661.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000223661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 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="26">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 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="26">0 0 0 0 2 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 13 13 5 5 12 7 8 9 10 12 14 11 15 16 17 18 19 20 21 22 13 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4458 1.3896 1.2059 1.216 1.2163 1.5069 1.5535 1.5449 1.536 1.5338 1.5411 1.1216 1.5252 1.1087 1.1086 1.0955 1.0971 1.0974 1.095 1.0979 1.099 1.5014 1.1134 1.116 1.1132 1.1219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 3 3 4 7 7 7 8 8 9 1 1 1 6 6 12 6 6 6 11 11 15 6 6 6 17 17 18 6 6 6 20 20 21 8 8 8 13 13 23 5 5 5 7 7 25 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">13 4 12 12 8 9 10 9 10 10 6 12 14 12 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 24 23 24 24 7 25 26 25 26 26 2 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">122.7592 125.7233 118.0565 116.2202 108.4297 108.1445 110.0639 111.1001 109.7553 109.3244 112.5821 104.6227 101.4091 115.3509 111.5685 110.2273 112.1518 109.9127 109.7982 110.0033 109.6213 105.1163 111.5806 112.0471 111.6371 107.5119 106.9548 106.8135 113.1566 111.0813 111.8096 106.4715 107.5778 106.3552 115.2034 110.3826 110.1738 108.8028 107.3277 104.3521 112.7189 109.5372 108.5209 112.2264 108.2836 105.2079 113.9704 120.1911 125.7458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">13 13 13 7 7 3 3 3 4 4 4 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 14 14 14 6 6 6 15 15 15 16 16 16 8 8 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 7 13 13 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">6 12 14 2 11 7 25 26 7 25 26 1 12 14 1 12 14 1 12 14 11 15 16 11 15 16 11 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 5 25 26 5 25 26 5 25 26 13 23 24 13 23 24 13 23 24 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">33.793 -92.2042 153.1396 167.7351 -15.5687 29.8109 155.523 -90.1196 -150.1274 -24.4154 89.942 -52.9066 67.0665 -166.1582 67.6586 -172.3682 -45.5929 -172.973 -52.9998 73.7755 56.5406 -66.1632 178.6741 -62.1725 175.1237 59.9611 176.7993 54.0955 -61.0671 -170.6881 -50.0709 69.6901 -51.8036 68.8136 -171.4254 69.4775 -169.9052 -50.1443 70.6604 -169.6447 -51.0039 -48.6004 71.0945 -170.2646 -170.6929 -50.998 67.6428 -148.4358 87.3187 -28.3685 87.3172 -36.9284 -152.6155 -40.1349 -164.3805 79.9324 -39.6218 -163.3245 81.9525 83.0307 -40.672 -155.395 -161.856 74.4413 -40.2817 17.9785 -165.7417 142.5112 -41.209 -105.1222 71.1577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5196 LenP2D= 18225.</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= 156 RedAO= T EigKep= 2.76D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 12 out of a maximum of 156</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="72">0.00130 0.00280 0.00327 0.00401 0.00548 0.00759 0.01064 0.02682 0.02940 0.03895 0.03948 0.04223 0.04551 0.04710 0.04922 0.05049 0.05144 0.05329 0.05433 0.05558 0.05586 0.05651 0.05984 0.07014 0.08212 0.08304 0.08571 0.08867 0.10019 0.11298 0.12718 0.12953 0.14972 0.15754 0.15970 0.16000 0.16002 0.16016 0.16043 0.17165 0.21071 0.22536 0.23144 0.24559 0.25724 0.26353 0.27448 0.28681 0.28849 0.29134 0.29306 0.29938 0.31326 0.31459 0.31523 0.32012 0.32225 0.32270 0.32744 0.32810 0.33729 0.33913 0.33940 0.34022 0.34177 0.34279 0.34820 0.35421 0.46174 0.71164 0.96715 1.01016</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.06861988D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00163319 0.00000135 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000059 0.00000059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.83893 2.67126 2.35147 2.42984 2.42877 2.88902 2.93744 2.93475 2.93647 2.92961 2.92334 2.08732 2.91348 2.09343 2.08965 2.08884 2.08665 2.08884 2.08867 2.08866 2.08880 2.88429 2.08584 2.09292 2.07864 2.08659 2.14769 2.18238 2.05296 2.04764 1.89428 1.88956 1.92832 1.93921 1.91417 1.89836 1.96879 1.82196 1.80628 2.04593 1.92353 1.87925 1.95782 1.91366 1.90818 1.91626 1.91230 1.85263 1.92732 1.96420 1.92613 1.88908 1.88061 1.87369 1.96412 1.90818 1.94925 1.87196 1.88935 1.87744 2.01390 1.95110 1.92561 1.86906 1.84627 1.84767 1.96437 1.85321 1.84262 1.99972 1.88255 1.91503 2.05170 2.06850 2.16068 0.55466 -1.68513 2.63327 2.93537 -0.27643 0.75136 2.95246 -1.29801 -2.41091 -0.20981 1.82291 -0.89439 1.22264 -2.90357 1.21232 -2.95384 -0.79687 -2.99375 -0.87672 1.28025 1.01622 -1.11763 3.14120 -1.05949 3.08985 1.06549 3.12435 0.99050 -1.03386 -3.01426 -0.90114 1.19151 -0.93572 1.17740 -3.01314 1.17296 -2.99710 -0.90445 1.16197 -3.04303 -0.96730 -0.92544 1.15275 -3.05471 -3.04945 -0.97126 1.10446 -2.63444 1.52911 -0.60888 1.45681 -0.66282 -2.80081 -0.72251 -2.84214 1.30306 -0.76164 -2.90289 1.32919 1.37074 -0.77052 -2.82162 -2.88425 1.25768 -0.79342 0.37217 -2.84434 2.55650 -0.66001 -1.76168 1.30499</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00018 0.00017 0.00000 0.00026 -0.00004 -0.00006 -0.00007 -0.00007 0.00005 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00008 -0.00001 -0.00014 0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00021 -0.00006 0.00004 0.00000 0.00008 0.00024 -0.00010 -0.00008 -0.00006 0.00006 -0.00013 0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00003 0.00013 -0.00011 -0.00017 0.00005 0.00005 0.00004 0.00000 0.00003 -0.00008 0.00000 0.00011 -0.00017 0.00006 0.00011 -0.00009 -0.00007 0.00000 0.00005 0.00007 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00006 -0.00001 0.00006 -0.00002 0.00001 -0.00010 -0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00006 -0.00005 0.00004 -0.00011 0.00011 0.00007 0.00007 -0.00019 0.00013 0.00000 -0.00015 -0.00013 0.00013 -0.00003 0.00059 0.00054 0.00033 0.00037 0.00016 0.00014 0.00018 -0.00003 -0.00038 -0.00058 -0.00050 -0.00040 -0.00060 -0.00052 -0.00030 -0.00050 -0.00042 0.00053 0.00057 0.00057 0.00055 0.00059 0.00058 0.00048 0.00052 0.00052 -0.00073 -0.00079 -0.00082 -0.00088 -0.00094 -0.00097 -0.00084 -0.00090 -0.00093 -0.00097 -0.00106 -0.00101 -0.00078 -0.00088 -0.00082 -0.00085 -0.00095 -0.00089 -0.00050 -0.00044 -0.00030 -0.00027 -0.00021 -0.00008 -0.00033 -0.00027 -0.00013 -0.00015 -0.00013 -0.00009 -0.00025 -0.00023 -0.00019 -0.00014 -0.00012 -0.00008 -0.00039 -0.00043 -0.00037 -0.00041 -0.00041 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00077 0.00045 -0.00005 0.00020 -0.00017 -0.00049 0.00001 -0.00016 0.00023 -0.00007 0.00022 0.00005 0.00013 -0.00006 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00009 -0.00001 -0.00001 -0.00002 -0.00007 -0.00021 0.00011 -0.00009 -0.00001 -0.00010 -0.00011 -0.00006 -0.00033 0.00029 0.00030 -0.00004 0.00021 0.00046 -0.00030 -0.00023 0.00000 -0.00028 0.00025 -0.00007 0.00003 -0.00003 0.00013 -0.00003 -0.00007 0.00000 0.00008 -0.00011 0.00013 -0.00012 0.00018 -0.00011 0.00019 -0.00003 -0.00010 0.00003 -0.00002 0.00003 -0.00003 -0.00023 0.00022 0.00011 0.00005 0.00007 -0.00032 -0.00016 0.00028 -0.00002 -0.00026 0.00023 0.00147 0.00172 0.00146 -0.00102 -0.00159 -0.00190 -0.00219 -0.00181 -0.00198 -0.00227 -0.00189 -0.00085 -0.00083 -0.00126 -0.00138 -0.00136 -0.00178 -0.00111 -0.00109 -0.00151 0.00020 0.00017 -0.00008 0.00059 0.00056 0.00031 0.00023 0.00020 -0.00005 0.00086 0.00090 0.00101 0.00047 0.00051 0.00062 0.00082 0.00086 0.00097 0.00037 0.00066 0.00058 0.00036 0.00064 0.00056 0.00039 0.00068 0.00060 -0.00094 -0.00086 -0.00089 -0.00086 -0.00078 -0.00081 -0.00033 -0.00025 -0.00028 -0.00040 -0.00037 -0.00065 -0.00025 -0.00022 -0.00051 -0.00010 -0.00007 -0.00035 0.00104 0.00041 0.00102 0.00039 0.00115 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00056 0.00040 -0.00001 0.00020 -0.00009 -0.00024 -0.00009 -0.00024 0.00017 -0.00001 0.00009 0.00006 0.00014 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00021 0.00008 0.00004 -0.00012 -0.00028 -0.00005 -0.00001 -0.00029 0.00029 0.00033 -0.00012 0.00022 0.00057 -0.00047 -0.00016 0.00012 -0.00037 0.00018 -0.00007 0.00009 0.00004 0.00016 -0.00002 -0.00011 0.00001 0.00005 -0.00005 0.00012 -0.00006 0.00016 -0.00010 0.00010 -0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00006 -0.00017 0.00017 0.00015 -0.00006 0.00018 -0.00025 -0.00008 0.00010 0.00012 -0.00025 0.00009 0.00133 0.00185 0.00142 -0.00042 -0.00105 -0.00157 -0.00182 -0.00165 -0.00184 -0.00209 -0.00192 -0.00124 -0.00142 -0.00176 -0.00177 -0.00195 -0.00230 -0.00141 -0.00159 -0.00193 0.00073 0.00074 0.00049 0.00114 0.00115 0.00090 0.00072 0.00073 0.00048 0.00013 0.00010 0.00019 -0.00041 -0.00044 -0.00035 -0.00002 -0.00004 0.00004 -0.00059 -0.00040 -0.00043 -0.00043 -0.00024 -0.00026 -0.00046 -0.00027 -0.00030 -0.00144 -0.00129 -0.00119 -0.00113 -0.00099 -0.00088 -0.00066 -0.00052 -0.00042 -0.00054 -0.00050 -0.00074 -0.00050 -0.00045 -0.00070 -0.00024 -0.00019 -0.00044 0.00065 -0.00002 0.00065 -0.00002 0.00074 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.83837 2.67166 2.35146 2.43003 2.42868 2.88878 2.93735 2.93451 2.93664 2.92960 2.92343 2.08737 2.91361 2.09343 2.08966 2.08886 2.08667 2.08884 2.08867 2.08864 2.08880 2.88423 2.08582 2.09293 2.07863 2.08656 2.14748 2.18246 2.05300 2.04752 1.89401 1.88950 1.92831 1.93892 1.91446 1.89870 1.96867 1.82218 1.80685 2.04546 1.92337 1.87936 1.95746 1.91384 1.90811 1.91634 1.91234 1.85279 1.92730 1.96409 1.92614 1.88913 1.88056 1.87381 1.96406 1.90834 1.94915 1.87205 1.88931 1.87739 2.01391 1.95113 1.92564 1.86900 1.84610 1.84784 1.96452 1.85315 1.84279 1.99948 1.88247 1.91513 2.05181 2.06825 2.16077 0.55599 -1.68328 2.63470 2.93495 -0.27748 0.74980 2.95064 -1.29966 -2.41274 -0.21190 1.82098 -0.89562 1.22123 -2.90533 1.21055 -2.95579 -0.79916 -2.99516 -0.87831 1.27832 1.01695 -1.11689 -3.14150 -1.05835 3.09100 1.06638 3.12507 0.99123 -1.03338 -3.01414 -0.90104 1.19170 -0.93614 1.17696 -3.01348 1.17294 -2.99715 -0.90441 1.16137 -3.04343 -0.96773 -0.92586 1.15252 -3.05497 -3.04991 -0.97154 1.10417 -2.63587 1.52782 -0.61007 1.45568 -0.66381 -2.80170 -0.72317 -2.84266 1.30264 -0.76218 -2.90339 1.32845 1.37023 -0.77097 -2.82232 -2.88449 1.25749 -0.79386 0.37282 -2.84436 2.55715 -0.66003 -1.76094 1.30507</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">0.000263 0.000039 0.006463 0.001633</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.240969e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 13 13 5 5 12 7 8 9 10 12 14 11 15 16 17 18 19 20 21 22 13 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5023 1.4136 1.2443 1.2858 1.2852 1.5288 1.5544 1.553 1.5539 1.5503 1.547 1.1046 1.5417 1.1078 1.1058 1.1054 1.1042 1.1054 1.1053 1.1053 1.1053 1.5263 1.1038 1.1075 1.1 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 3 3 4 7 7 7 8 8 9 1 1 1 6 6 12 6 6 6 11 11 15 6 6 6 17 17 18 6 6 6 20 20 21 8 8 8 13 13 23 5 5 5 7 7 25 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">13 4 12 12 8 9 10 9 10 10 6 12 14 12 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 24 23 24 24 7 25 26 25 26 26 2 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">123.0536 125.0414 117.6257 117.3211 108.5343 108.2638 110.4844 111.1083 109.6738 108.7682 112.8034 104.3906 103.4924 117.2231 110.2104 107.6728 112.175 109.6448 109.3307 109.7934 109.567 106.148 110.4273 112.5404 110.359 108.236 107.751 107.3547 112.5357 109.3309 111.6838 107.2551 108.2515 107.5696 115.3881 111.7898 110.3296 107.089 105.7834 105.8635 112.5501 106.181 105.5741 114.5756 107.8623 109.7233 117.5535 118.5162 123.7978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">13 13 13 7 7 3 3 3 4 4 4 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 14 14 14 6 6 6 15 15 15 16 16 16 8 8 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 7 13 13 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 12 14 2 11 7 25 26 7 25 26 1 12 14 1 12 14 1 12 14 11 15 16 11 15 16 11 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 5 25 26 5 25 26 5 25 26 13 23 24 13 23 24 13 23 24 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">31.7795 -96.5506 150.8755 168.1845 -15.8385 43.0499 169.1634 -74.3706 -138.1347 -12.0213 104.4448 -51.2447 70.0523 -166.3624 69.4607 -169.2424 -45.657 -171.5292 -50.2323 73.353 58.2252 -64.0354 -180.0228 -60.7042 177.0352 61.0478 179.0121 56.7515 -59.2359 -172.7046 -51.6317 68.2684 -53.6129 67.4599 -172.6399 67.2058 -171.7214 -51.8213 66.5758 -174.3528 -55.4224 -53.0236 66.0479 -175.0218 -174.7207 -55.6493 63.2811 -150.9421 87.6118 -34.886 83.4692 -37.9769 -160.4747 -41.3965 -162.8426 74.6596 -43.6386 -166.3235 76.1572 78.5373 -44.1475 -161.6668 -165.2555 72.0596 -45.4597 21.3237 -162.9688 146.4767 -37.8158 -100.9369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.127766"
                                 y3="1.173889"
                                 z3="-0.801424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.977531"
                                 y3="3.124586"
                                 z3="-0.332952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.255148"
                                 y3="-1.954916"
                                 z3="-0.629967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.600396"
                                 y3="-1.820386"
                                 z3="1.502628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.100165"
                                 y3="-1.440657"
                                 z3="0.460984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.208982"
                                 y3="-0.96384"
                                 z3="-0.101751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.095177"
                                 y3="-0.224222"
                                 z3="-0.508481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.876833"
                                 y3="-0.179092"
                                 z3="1.049281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.126057"
                                 y3="-1.028085"
                                 z3="-1.332212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.882774"
                                 y3="-2.38862"
                                 z3="0.363082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.154297"
                                 y3="1.272106"
                                 z3="0.670781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.213033"
                                 y3="-0.226008"
                                 z3="0.552382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.078687"
                                 y3="1.939022"
                                 z3="-0.13707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.491203"
                                 y3="-0.596113"
                                 z3="-1.489764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.237821"
                                 y3="-0.219437"
                                 z3="1.954363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.82412"
                                 y3="-0.675162"
                                 z3="1.341845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.126057"
                                 y3="-1.391034"
                                 z3="-1.070906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.245014"
                                 y3="-0.047104"
                                 z3="-1.808841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.729145"
                                 y3="-1.706889"
                                 z3="-2.097699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.367242"
                                 y3="-2.419121"
                                 z3="1.328695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.797107"
                                 y3="-2.985131"
                                 z3="0.479377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.255707"
                                 y3="-2.922126"
                                 z3="-0.364953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.347451"
                                 y3="1.880624"
                                 z3="1.582917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.101774"
                                 y3="1.342756"
                                 z3="0.085348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.811991"
                                 y3="-0.134904"
                                 z3="1.586841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.844455"
                                 y3="0.688763"
                                 z3="0.399894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2414394 0.5790774 0.4856161</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="156">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  H  1S|2S|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13234 0.85929 0.94900 0.87872 1.19656 1.03394 1.21689 0.35683 0.18849 0.40234 1.13246 0.85919 0.97622 0.83234 1.20820 1.08872 1.10968 0.40355 0.19973 0.37149 1.13260 0.85892 0.98239 0.91251 1.16383 1.17905 1.00644 0.37612 0.35599 0.21620 1.13261 0.85891 0.98354 0.91072 1.09584 1.21562 1.03478 0.33556 0.37311 0.23505 1.15954 0.83063 0.91286 0.50839 0.99738 1.01282 0.96364 0.23097 0.20544 0.02238 1.17433 0.81405 0.72574 0.47048 0.85074 0.86883 0.86912 -0.02645 -0.03237 -0.07758 1.17444 0.81396 0.74236 0.59113 0.89652 0.71883 0.93548 0.03654 0.03508 0.16179 1.17426 0.81418 0.71958 0.64162 0.91832 0.86357 0.89016 0.26287 0.07469 0.13895 1.17420 0.81423 0.72274 0.72186 0.90482 0.93512 0.88935 0.20169 0.23573 0.16664 1.17419 0.81425 0.72138 0.73071 0.93190 0.87412 0.92682 0.22880 0.13812 0.23757 1.17419 0.81422 0.72383 0.63977 0.89397 0.89504 0.91598 0.16496 0.10146 0.22098 1.17432 0.81404 0.73880 0.67755 0.86132 0.82550 0.95476 0.13201 0.13313 0.16674 1.17455 0.81397 0.80457 0.23449 0.81967 0.86908 0.78744 0.13303 0.02733 0.15545 0.50448 0.21144 0.51564 0.26692 0.51198 0.24886 0.51388 0.26131 0.51471 0.24755 0.51266 0.25441 0.51661 0.25416 0.51213 0.25770 0.51124 0.24467 0.50340 0.23770 0.50243 0.23268 0.50502 0.23290 0.49478 0.20327</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9114 -1.9203 1.6128</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6462</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.2364 -96.2331 -78.5842</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5552 -2.7062 5.8358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7815 -12.2152 5.4337 10.5552 -2.7062 5.8358</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.8653 15.6938 -17.9771 9.4423 45.0176 -9.6765 7.6952 25.7146 2.3849 2.5517</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1366.3928 -1505.8919 -416.7344 280.2033 -94.8661 314.5232 76.0753 -83.4193 62.1237 -494.3788 -323.6127 -295.9359 31.8235 -36.9540 87.9717</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.128558"
                                 y3="1.252506"
                                 z3="-0.761841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.076567"
                                 y3="3.254185"
                                 z3="-0.243712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.414643"
                                 y3="-1.914993"
                                 z3="-0.739973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.483781"
                                 y3="-2.042026"
                                 z3="1.536426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.110807"
                                 y3="-1.49279"
                                 z3="0.435929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.204162"
                                 y3="-0.953726"
                                 z3="-0.084435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.099323"
                                 y3="-0.205695"
                                 z3="-0.481448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.897844"
                                 y3="-0.164013"
                                 z3="1.058795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.117232"
                                 y3="-1.040371"
                                 z3="-1.338807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.879636"
                                 y3="-2.391338"
                                 z3="0.39654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.225171"
                                 y3="1.285826"
                                 z3="0.64916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.263855"
                                 y3="-0.224025"
                                 z3="0.536701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.11892"
                                 y3="2.018279"
                                 z3="-0.105366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.485879"
                                 y3="-0.595124"
                                 z3="-1.440078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.249648"
                                 y3="-0.162763"
                                 z3="1.957158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.828167"
                                 y3="-0.685157"
                                 z3="1.351535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.107765"
                                 y3="-1.4491"
                                 z3="-1.067476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.268786"
                                 y3="-0.058481"
                                 z3="-1.820671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.670538"
                                 y3="-1.712779"
                                 z3="-2.093905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.308391"
                                 y3="-2.402646"
                                 z3="1.342682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.822893"
                                 y3="-2.938603"
                                 z3="0.576508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.305785"
                                 y3="-2.955687"
                                 z3="-0.361082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.489823"
                                 y3="1.908231"
                                 z3="1.521455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.109446"
                                 y3="1.307041"
                                 z3="-0.017342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.952862"
                                 y3="-0.14584"
                                 z3="1.588888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.945385"
                                 y3="0.60799"
                                 z3="0.286759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.274620 0.000000 4.062192 6.257414 0.000000 4.791690 6.625316 2.280989 0.000000 3.739794 5.758041 1.285814 1.285249 0.000000 2.546226 4.212857 3.801252 4.172830 3.398586 0.000000 1.502299 3.661968 2.889506 3.623474 2.558176 1.554427 0.000000 2.907166 3.749013 4.989894 4.791002 4.268828 1.553002 2.522451 0.000000 3.089498 4.552519 4.654187 5.517209 4.607676 1.553916 2.518901 2.562154 0.000000 3.896610 5.685124 3.517221 3.568464 3.122770 1.550284 2.550737 2.536987 2.523526 0.000000 2.527414 2.447641 5.805413 5.834044 5.154307 2.568310 2.984323 1.541745 3.061839 3.923750 0.000000 2.409392 4.264337 2.411137 2.406823 1.528805 2.647524 1.546964 3.205077 3.951670 3.051466 3.803367 0.000000 1.413571 1.244345 5.325357 5.671068 4.801223 2.973302 2.563516 2.593144 3.445773 4.444535 1.526300 3.334336 0.000000 2.061863 4.323160 2.439741 3.865840 2.639242 2.196042 1.104560 3.480281 2.642855 2.909327 3.905468 2.156529 3.344654 0.000000 3.263860 4.068085 4.875639 4.200849 3.921195 2.189930 2.787178 1.107797 3.519415 2.745721 2.181952 2.887758 3.004670 3.839297 0.000000 3.938119 4.596883 5.777020 5.485623 5.087639 2.184383 3.487105 1.105797 2.805271 2.760405 2.177547 4.197766 3.514635 4.334063 1.769575 0.000000 4.033332 5.188954 5.551695 6.196552 5.430988 2.198970 3.489255 2.763401 1.105367 2.827670 3.347481 4.815107 4.111433 3.712463 3.775669 2.552136 0.000000 2.724039 3.857712 5.152578 6.147475 5.131308 2.224726 2.724542 2.905178 1.104206 3.505422 2.812318 4.250196 2.928720 2.832140 3.914270 3.281542 1.790254 0.000000 3.597918 5.333549 4.308449 5.526850 4.554890 2.198099 2.829086 3.519923 1.105369 2.699682 4.101665 4.212735 4.263727 2.515308 4.357844 3.777190 1.785694 1.780242 0.000000 4.221551 5.925072 3.462683 2.822022 2.739080 2.222260 2.884488 2.760150 3.509713 1.105276 4.214243 2.804986 4.722116 3.412002 2.506117 3.049445 3.815051 4.398303 3.760518 0.000000 4.714589 6.291295 4.553858 4.502526 4.193345 2.181607 3.504707 2.817191 2.712628 1.105270 4.244162 4.110782 5.052842 3.858619 3.152791 2.586360 2.563630 3.773644 2.942271 1.779885 0.000000 4.230946 6.258625 2.937232 3.495281 2.935168 2.211665 2.782275 3.513423 2.811711 1.105345 4.763934 3.275936 5.046476 2.713525 3.750405 3.801417 3.258818 3.791778 2.531807 1.791277 1.783532 0.000000 3.349475 2.631482 6.617015 6.351495 5.823324 3.524571 3.896662 2.204243 4.124824 4.726989 1.103778 4.427906 2.130266 4.887971 2.452934 2.620880 4.284400 3.884149 5.182062 4.834694 4.982922 5.654349 0.000000 3.072938 2.824041 6.435780 6.701838 5.941006 2.957309 3.577704 2.188619 2.870732 4.338359 1.107528 4.666572 2.115610 4.309150 3.085097 2.433474 2.949423 2.413163 3.937243 4.843280 4.475866 5.113661 1.764443 0.000000 2.941219 4.363161 3.269603 2.437619 2.117646 2.847005 2.240179 2.899629 4.335557 3.134008 3.610076 1.099966 3.441829 3.097509 2.233150 3.826666 5.024286 4.691667 4.785445 2.597027 4.065619 3.644422 4.009468 4.603606 0.000000 2.411680 4.051659 2.764024 2.978947 2.112556 3.535023 2.158743 3.995302 4.675940 4.121743 4.240794 1.104176 3.395974 2.561173 3.686805 5.058930 5.621379 4.758643 4.912070 3.906201 5.182876 4.264652 4.783949 5.111992 1.802471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2250062 0.5489240 0.4652604</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= 154 154 155 155 155 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5178 LenP2D= 18109.</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= 156 RedAO= T EigKep= 2.71D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 155 155 MxSgAt= 26 MxSgA2= 26.</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">-666.952770608359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.974481977563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021711369204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.518886085250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.455595892313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.125034416585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.606148331335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.231215811374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106181394789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.140823533989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090392277385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.345621419350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204797885360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.373301286629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027679867279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.375454020116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002152733488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376035102074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000581081958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376049625619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014523545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376051589437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001963817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376106145398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054555962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376097841285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008304113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376107674452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009833167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376107971485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376107942553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376108035076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376108039430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376108039567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.376108039594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-667.376108040</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.652928593759e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.322750309399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.109120500276e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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">-1.53885544e+00 -7.55496125e-01 6.34529217e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 7 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">0.000767639 0.004318076 -0.008221911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005955597 0.068754030 -0.002882909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013233568 -0.039192152 -0.088193325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041222984 -0.029919467 0.084382074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042222616 0.056841321 0.008840257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025871 -0.002262478 0.000328259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008133181 -0.015499709 -0.008141312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002410439 -0.007671748 0.006260521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910854 0.001967406 -0.004857661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922661 -0.006812304 -0.001978857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017259406 0.002481700 0.008880591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007735720 0.023426470 0.003541349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514996 -0.031365766 0.002682545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134817 -0.004874610 0.013247474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310759 0.000053207 -0.000794292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513140 -0.000161720 -0.001354528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005601774 -0.002452790 0.003218799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000768353 0.004515238 -0.002486905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003655087 -0.003287558 -0.002514459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003775946 0.001150004 0.006357524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005563032 -0.000559129 0.000742922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415323 -0.001342484 -0.003571517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756011 -0.000292913 -0.005715335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005796790 0.000418842 0.000272422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223869 -0.006814931 -0.005347114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705218 -0.011416537 -0.002694615</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088193325</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020402484</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">-667.397877043999</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398049953153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172909154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398044121813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005831340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398050428661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006306848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398051419266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000990605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981655129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069764137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981887341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981718311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981893482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981963837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981966028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981966275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981966311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397981966315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-667.397981966</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.644027016005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.290140768110e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.093459127229e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.822394 -18.822119 -18.816303 -18.767489 -14.226701 -10.042149 -9.995635 -9.980890 -9.951377 -9.935333 -9.929339 -9.909791 -9.908002 -1.130780 -1.013008 -0.977325 -0.945252 -0.794630 -0.765442 -0.719513 -0.659459 -0.644261 -0.615606 -0.570235 -0.559080 -0.506308 -0.498213 -0.481980 -0.463859 -0.462452 -0.444870 -0.441489 -0.419413 -0.418738 -0.394438 -0.387461 -0.376717 -0.365302 -0.361142 -0.354389 -0.345119 -0.332720 -0.314252 -0.312001 -0.291238 -0.287857 -0.277513 -0.262046 -0.256361 -0.233039 -0.144680 -0.059884 -0.001580 0.046855 0.050688 0.069944 0.076886 0.084907 0.087057 0.104607 0.107611 0.113186 0.120579 0.129432 0.144030 0.148684 0.151491 0.154437 0.159710 0.165425 0.166636 0.174224 0.191405 0.201328 0.210975 0.218060 0.230415 0.243995 0.262779 0.272419 0.283167 0.289982 0.303545 0.312472 0.319242 0.330440 0.338502 0.352806 0.362560 0.372247 0.391472 0.401378 0.420735 0.432149 0.454675 0.467653 0.475037 0.495914 0.499731 0.504733 0.528371 0.560463 0.579130 0.592632 0.608403 0.636248 0.658397 0.663766 0.699179 0.716193 0.733741 0.744657 0.770134 0.816229 0.821706 0.854852 0.878987 0.893399 0.900995 0.938413 0.951704 0.967071 0.979399 1.024768 1.048902 1.067897 1.075758 1.100503 1.113591 1.130872 1.159526 1.163648 1.189831 1.232407 1.254591 1.273084 1.332246 1.367750 1.435385 1.588694 1.638021 1.693011 1.759110 22.367402 22.440575 22.532008 22.587952 22.601226 22.630367 22.644748 22.653108 31.235918 41.432527 41.489857 41.517643 41.555293</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.116684 29.116851 29.115488 29.116807 22.048167 15.957813 15.958889 15.954906 15.959881 15.955865 15.957050 15.955937 15.956014 2.516246 2.493584 2.832263 2.718388 1.569002 1.604386 1.560032 1.839777 1.343979 1.480882 2.069332 1.712944 1.523856 1.876274 1.879497 1.399864 1.797596 1.744383 1.203357 1.252430 1.505758 1.213039 1.669845 1.434431 1.519134 1.209646 1.254880 1.460967 1.420762 1.361355 1.448951 2.215592 2.179917 2.304634 2.493564 2.530147 2.390305 2.784010 2.226786 2.513869 1.982170 1.698149 1.329560 1.207339 1.440820 1.229468 1.305598 1.541960 1.663571 1.724251 1.845187 1.323665 1.545274 1.515525 1.212553 1.245670 1.407316 1.332813 1.384476 1.539905 1.731946 1.890954 1.703796 2.187579 1.394939 1.949944 1.859865 1.959855 1.439406 1.672285 1.865201 1.710162 1.847747 1.866736 1.865937 1.815125 2.319131 2.277011 2.240521 2.309779 2.231629 2.016426 2.195256 2.293846 2.236615 2.343659 2.351325 2.369972 1.879710 2.375739 2.307434 2.192469 2.565018 2.314217 2.350474 2.445384 2.129015 2.397893 2.502372 2.387249 2.657075 2.556366 2.680869 2.898517 2.817036 2.788013 2.988159 2.974439 3.126524 3.052736 2.858123 2.884279 2.805264 2.742830 2.891512 2.681598 2.814131 2.790714 2.841279 2.772225 2.883870 2.772022 2.832714 2.864965 3.474228 3.079580 4.831518 4.997424 5.303484 5.349293 57.410876 57.409468 57.406119 57.390542 57.402766 57.399597 57.384896 57.378578 80.072486 105.850353 105.848997 105.840062 105.839513</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.644027016005D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2100.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 07:31:34 2017</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N 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="26">-0.214394 -0.181595 -0.184050 -0.175760 0.155944 0.363113 -0.106131 -0.498197 -0.766367 -0.777864 -0.544411 -0.478175 0.180418 0.284075 0.217441 0.239162 0.224810 0.237741 0.232933 0.229233 0.230171 0.244084 0.258900 0.264892 0.262080 0.301948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
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                            dictRef="x:d"
                            size="3">-1.50298283e+00 -7.97577328e-01 5.85755252e-01</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5739</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.4173 -98.2558 -78.6795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.6351 -1.7199 5.6956</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3669 -13.4716 6.1047 11.6351 -1.7199 5.6956</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.8950 11.7998 -18.6479 9.5238 44.6548 -6.3433 8.8893 26.3310 -1.4224 2.8709</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1404.0357 -1615.8380 -419.5763 311.4739 -71.4526 356.4530 80.5120 -70.0738 63.1921 -522.6946 -327.0329 -311.2984 27.4480 -36.5544 96.7267</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">-667.397982</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.642E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.906E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4771198,-10.0158123,4.5386924,8.6504379,-1.2787111,4.2345093</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H13N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5029828 -0.7975773 0.5857553</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.128558"
                        y3="1.25250629"
                        z3="-0.76184118">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000071010 -0.000310546 -0.000095871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005898 0.000000855 -0.000000480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000078050 -0.000095090 -0.000235549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000567 0.000041596 -0.000029009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000139418 0.000092750 0.000269126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000036679 -0.000019950 0.000091340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000040417 0.000318415 -0.000074519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000052286 -0.000052701 0.000004055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046055 0.000037730 -0.000054695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005873 -0.000003494 0.000016662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011562 0.000014073 -0.000034956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000068040 -0.000087517 0.000050671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000120530 0.000134691 0.000103733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001025 -0.000069910 0.000002061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024034 0.000018516 -0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002779 -0.000005515 -0.000005241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002837 -0.000015872 0.000015908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001481 0.000006489 0.000017862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005223 -0.000017644 0.000015928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000028097 0.000015704 0.000004959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016403 -0.000005183 0.000012563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002749 0.000000837 0.000006830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014021 0.000002891 -0.000014382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013640 -0.000009819 -0.000032032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015923 -0.000005178 -0.000009080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020409 0.000013872 -0.000025322</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.07656679"
                        y3="3.25418493"
                        z3="-0.24371174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.41464337"
                        y3="-1.91499332"
                        z3="-0.73997326"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.48378098"
                        y3="-2.04202583"
                        z3="1.53642615"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.11080715"
                        y3="-1.49278986"
                        z3="0.43592876"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.20416207"
                        y3="-0.95372622"
                        z3="-0.08443471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.09932262"
                        y3="-0.2056954"
                        z3="-0.48144787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8978437"
                        y3="-0.16401331"
                        z3="1.05879506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11723157"
                        y3="-1.04037137"
                        z3="-1.33880721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.87963638"
                        y3="-2.39133816"
                        z3="0.39654012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22517112"
                        y3="1.28582609"
                        z3="0.64915996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26385493"
                        y3="-0.22402548"
                        z3="0.53670121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11891958"
                        y3="2.0182795"
                        z3="-0.10536631"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.48587871"
                        y3="-0.59512439"
                        z3="-1.44007827"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.24964784"
                        y3="-0.1627629"
                        z3="1.95715786"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.82816655"
                        y3="-0.68515729"
                        z3="1.35153455"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.10776547"
                        y3="-1.44909957"
                        z3="-1.06747613"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.26878642"
                        y3="-0.05848102"
                        z3="-1.82067121"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.67053818"
                        y3="-1.71277938"
                        z3="-2.09390462"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3083907"
                        y3="-2.40264587"
                        z3="1.34268248"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.82289347"
                        y3="-2.93860311"
                        z3="0.57650798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.30578468"
                        y3="-2.95568695"
                        z3="-0.36108194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.48982295"
                        y3="1.9082306"
                        z3="1.52145454"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.10944606"
                        y3="1.30704127"
                        z3="-0.01734247"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.9528619"
                        y3="-0.14584026"
                        z3="1.58888773"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.94538485"
                        y3="0.60799002"
                        z3="0.28675855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H13NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.12856"
                        y3="1.25251"
                        z3="-0.76184"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.07657"
                        y3="3.25419"
                        z3="-0.24371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.41464"
                        y3="-1.91499"
                        z3="-0.73997"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.48378"
                        y3="-2.04203"
                        z3="1.53643"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.11081"
                        y3="-1.49279"
                        z3="0.43593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.20416"
                        y3="-0.95373"
                        z3="-0.08444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.09932"
                        y3="-0.2057"
                        z3="-0.48145"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89784"
                        y3="-0.16401"
                        z3="1.05879"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11723"
                        y3="-1.04037"
                        z3="-1.33881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.87964"
                        y3="-2.39134"
                        z3="0.39654"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22517"
                        y3="1.28583"
                        z3="0.64916"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26386"
                        y3="-0.22403"
                        z3="0.5367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11892"
                        y3="2.01828"
                        z3="-0.10537"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.48588"
                        y3="-0.59512"
                        z3="-1.44008"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.24965"
                        y3="-0.16276"
                        z3="1.95716"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.82817"
                        y3="-0.68516"
                        z3="1.35154"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.10777"
                        y3="-1.4491"
                        z3="-1.06748"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.26879"
                        y3="-0.05848"
                        z3="-1.82067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.67054"
                        y3="-1.71278"
                        z3="-2.0939"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.30839"
                        y3="-2.40265"
                        z3="1.34268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.82289"
                        y3="-2.9386"
                        z3="0.57651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.30579"
                        y3="-2.95569"
                        z3="-0.36108"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.48982"
                        y3="1.90823"
                        z3="1.52146"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.10945"
                        y3="1.30704"
                        z3="-0.01734"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.95286"
                        y3="-0.14584"
                        z3="1.58889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.94539"
                        y3="0.60799"
                        z3="0.28676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C8H13NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</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/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/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-27123.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=000223661-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000223661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 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="26">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 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="26">0 0 0 0 2 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="26">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">0.000445 0.000139 0.023809 0.009035</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.882889e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">864.8809871748</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.128558"
                                 y3="1.252506"
                                 z3="-0.761841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.076567"
                                 y3="3.254185"
                                 z3="-0.243712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.414643"
                                 y3="-1.914993"
                                 z3="-0.739973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.483781"
                                 y3="-2.042026"
                                 z3="1.536426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.110807"
                                 y3="-1.49279"
                                 z3="0.435929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.204162"
                                 y3="-0.953726"
                                 z3="-0.084435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.099323"
                                 y3="-0.205695"
                                 z3="-0.481448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.897844"
                                 y3="-0.164013"
                                 z3="1.058795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.117232"
                                 y3="-1.040371"
                                 z3="-1.338807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.879636"
                                 y3="-2.391338"
                                 z3="0.39654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.225171"
                                 y3="1.285826"
                                 z3="0.64916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.263855"
                                 y3="-0.224025"
                                 z3="0.536701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.11892"
                                 y3="2.018279"
                                 z3="-0.105366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.485879"
                                 y3="-0.595124"
                                 z3="-1.440078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.249648"
                                 y3="-0.162763"
                                 z3="1.957158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.828167"
                                 y3="-0.685157"
                                 z3="1.351535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.107765"
                                 y3="-1.4491"
                                 z3="-1.067476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.268786"
                                 y3="-0.058481"
                                 z3="-1.820671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.670538"
                                 y3="-1.712779"
                                 z3="-2.093905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.308391"
                                 y3="-2.402646"
                                 z3="1.342682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.822893"
                                 y3="-2.938603"
                                 z3="0.576508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.305785"
                                 y3="-2.955687"
                                 z3="-0.361082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.489823"
                                 y3="1.908231"
                                 z3="1.521455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.109446"
                                 y3="1.307041"
                                 z3="-0.017342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.952862"
                                 y3="-0.14584"
                                 z3="1.588888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.945385"
                                 y3="0.60799"
                                 z3="0.286759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.274620 0.000000 4.062191 6.257413 0.000000 4.791689 6.625317 2.280989 0.000000 3.739794 5.758041 1.285814 1.285248 0.000000 2.546225 4.212857 3.801252 4.172830 3.398586 0.000000 1.502298 3.661967 2.889505 3.623474 2.558176 1.554427 0.000000 2.907166 3.749013 4.989894 4.791002 4.268828 1.553002 2.522452 0.000000 3.089498 4.552519 4.654187 5.517209 4.607677 1.553915 2.518901 2.562153 0.000000 3.896609 5.685124 3.517221 3.568464 3.122769 1.550285 2.550737 2.536988 2.523526 0.000000 2.527414 2.447641 5.805412 5.834044 5.154307 2.568310 2.984323 1.541745 3.061839 3.923750 0.000000 2.409392 4.264336 2.411137 2.406823 1.528806 2.647524 1.546964 3.205078 3.951671 3.051466 3.803367 0.000000 1.413572 1.244346 5.325357 5.671068 4.801223 2.973301 2.563516 2.593143 3.445772 4.444535 1.526299 3.334336 0.000000 2.061862 4.323160 2.439740 3.865839 2.639242 2.196042 1.104560 3.480281 2.642856 2.909327 3.905468 2.156529 3.344654 0.000000 3.263860 4.068085 4.875639 4.200850 3.921195 2.189930 2.787179 1.107798 3.519415 2.745721 2.181952 2.887758 3.004670 3.839297 0.000000 3.938119 4.596883 5.777020 5.485624 5.087639 2.184384 3.487106 1.105798 2.805271 2.760406 2.177547 4.197766 3.514634 4.334064 1.769575 0.000000 4.033331 5.188954 5.551694 6.196552 5.430988 2.198970 3.489255 2.763401 1.105367 2.827669 3.347481 4.815107 4.111433 3.712463 3.775668 2.552136 0.000000 2.724038 3.857712 5.152577 6.147475 5.131308 2.224725 2.724542 2.905178 1.104205 3.505422 2.812317 4.250195 2.928719 2.832140 3.914270 3.281542 1.790254 0.000000 3.597918 5.333549 4.308448 5.526850 4.554890 2.198099 2.829086 3.519923 1.105369 2.699682 4.101665 4.212735 4.263726 2.515308 4.357845 3.777191 1.785694 1.780241 0.000000 4.221551 5.925072 3.462683 2.822022 2.739080 2.222260 2.884489 2.760150 3.509713 1.105275 4.214243 2.804987 4.722116 3.412001 2.506117 3.049446 3.815050 4.398302 3.760517 0.000000 4.714588 6.291295 4.553857 4.502525 4.193344 2.181607 3.504707 2.817192 2.712628 1.105270 4.244161 4.110782 5.052842 3.858619 3.152791 2.586361 2.563630 3.773644 2.942272 1.779884 0.000000 4.230946 6.258625 2.937232 3.495281 2.935168 2.211665 2.782275 3.513424 2.811712 1.105344 4.763934 3.275937 5.046476 2.713526 3.750405 3.801417 3.258817 3.791777 2.531807 1.791277 1.783531 0.000000 3.349476 2.631482 6.617015 6.351495 5.823324 3.524572 3.896663 2.204243 4.124824 4.726989 1.103779 4.427906 2.130266 4.887972 2.452934 2.620880 4.284400 3.884150 5.182062 4.834694 4.982923 5.654349 0.000000 3.072938 2.824041 6.435780 6.701838 5.941006 2.957309 3.577704 2.188618 2.870732 4.338359 1.107528 4.666571 2.115609 4.309150 3.085097 2.433474 2.949423 2.413163 3.937243 4.843279 4.475865 5.113660 1.764443 0.000000 2.941219 4.363161 3.269602 2.437619 2.117646 2.847006 2.240179 2.899630 4.335558 3.134008 3.610076 1.099967 3.441829 3.097509 2.233150 3.826667 5.024286 4.691667 4.785446 2.597027 4.065619 3.644423 4.009468 4.603606 0.000000 2.411680 4.051659 2.764023 2.978947 2.112556 3.535023 2.158743 3.995302 4.675940 4.121743 4.240794 1.104175 3.395974 2.561173 3.686805 5.058930 5.621379 4.758643 4.912070 3.906201 5.182875 4.264652 4.783949 5.111992 1.802471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H13NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.074539"
                                 y3="-1.100857"
                                 z3="0.774212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.084986"
                                 y3="-1.910507"
                                 z3="0.083947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.937379"
                                 y3="-0.575802"
                                 z3="1.13509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.30301"
                                 y3="-0.626434"
                                 z3="-1.115834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.546003"
                                 y3="-0.719002"
                                 z3="-0.081313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.250242"
                                 y3="1.205961"
                                 z3="0.079671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.125031"
                                 y3="-0.21837"
                                 z3="0.576354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.177915"
                                 y3="1.06862"
                                 z3="-1.15822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.969271"
                                 y3="1.951844"
                                 z3="1.237821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.02434"
                                 y3="1.998451"
                                 z3="-0.308636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.455801"
                                 y3="0.266289"
                                 z3="-0.841599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.072839"
                                 y3="-1.052617"
                                 z3="-0.317398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.246698"
                                 y3="-0.995595"
                                 z3="-0.008825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.574706"
                                 y3="-0.165018"
                                 z3="1.583825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.625007"
                                 y3="0.582246"
                                 z3="-1.985837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.453625"
                                 y3="2.075615"
                                 z3="-1.522546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.36794"
                                 y3="2.920283"
                                 z3="0.884234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.805051"
                                 y3="1.368466"
                                 z3="1.662569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.260467"
                                 y3="2.15926"
                                 z3="2.060266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.53568"
                                 y3="1.57236"
                                 z3="-1.191025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.746131"
                                 y3="3.037908"
                                 z3="-0.561127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.749119"
                                 y3="2.040113"
                                 z3="0.524878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.988052"
                                 y3="-0.035801"
                                 z3="-1.760173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.169861"
                                 y3="0.890079"
                                 z3="-0.269217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.901845"
                                 y3="-0.937622"
                                 z3="-1.39789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.959888"
                                 y3="-2.113566"
                                 z3="-0.033087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2250064 0.5489241 0.4652604</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= 5460 NPrTT= 27807 LenC2= 5178 LenP2D= 18109.</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= 156 RedAO= T EigKep= 2.71D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26.</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">-666.954482112155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.988050640736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033568528581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.542284433018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.445766207718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.118279172382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.575994739364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.188706934662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070427762280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.223710544550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035003609888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.304706008749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080995464200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.371357792130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066651783381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.394353143650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022995351520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397676960141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003323816491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397996235968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319275828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398010077379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013841411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398022055694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011978315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398034015508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011959814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.398043894159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009878651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397911628387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000132265772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912035330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397906612168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005423162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912186439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005574271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912531946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912538789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912539047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912539090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.397912539103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-667.397912539</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.644031048611e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.290141123684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.093459119109e+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=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   402653184 MDV=   327571062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571062 LenY=   327546285</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=  12246 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652764 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=76930933.</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= 12246 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.54D-15 1.23D-09 XBig12= 2.06D+02 7.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.54D-15 1.23D-09 XBig12= 2.92D+02 3.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.54D-15 1.23D-09 XBig12= 5.64D-01 9.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.54D-15 1.23D-09 XBig12= 1.91D-04 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.54D-15 1.23D-09 XBig12= 1.28D-08 1.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.54D-15 1.23D-09 XBig12= 1.11D-12 9.85D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.54D-15 1.23D-09 XBig12= 3.71D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 364 with 81 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 103.74 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">122.095 8.521 94.727 0.556 0.643 94.393</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">199.770 24.324 153.462 -5.207 0.767 225.230</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">PT1188.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 07:37:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.82239 -18.82211 -18.81633 -18.76749 -14.22669 -10.04216 -9.99564 -9.98088 -9.95136 -9.93533 -9.92933 -9.90979 -9.90800 -1.13077 -1.01302 -0.97732 -0.94526 -0.79463 -0.76543 -0.71951 -0.65946 -0.64427 -0.61561 -0.57023 -0.55908 -0.50630 -0.49821 -0.48197 -0.46386 -0.46245 -0.44487 -0.44147 -0.41941 -0.41874 -0.39443 -0.38747 -0.37672 -0.36531 -0.36115 -0.35439 -0.34512 -0.33273 -0.31426 -0.31201 -0.29124 -0.28786 -0.27751 -0.26205 -0.25636 -0.23304</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.14467 -0.05989 -0.00160 0.04686 0.05071 0.06995 0.07688 0.08490 0.08705 0.10461 0.10762 0.11317 0.12056 0.12943 0.14404 0.14869 0.15149 0.15444 0.15971 0.16543 0.16664 0.17421 0.19140 0.20133 0.21093 0.21805 0.23041 0.24400 0.26276 0.27244 0.28314 0.28996 0.30349 0.31246 0.31921 0.33043 0.33852 0.35282 0.36253 0.37224 0.39146 0.40134 0.42072 0.43214 0.45471 0.46769 0.47505 0.49592 0.49975 0.50475 0.52848 0.56045 0.57920 0.59262 0.60841 0.63627 0.65842 0.66378 0.69920 0.71619 0.73373 0.74465 0.77017 0.81623 0.82168 0.85487 0.87899 0.89344 0.90095 0.93843 0.95168 0.96706 0.97941 1.02477 1.04890 1.06789 1.07576 1.10050 1.11360 1.13087 1.15951 1.16364 1.18982 1.23238 1.25459 1.27310 1.33223 1.36772 1.43538 1.58869 1.63802 1.69303 1.75909 22.36740 22.44058 22.53202 22.58796 22.60123 22.63037 22.64476 22.65312 31.23593 41.43253 41.48984 41.51765 41.55528</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N 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="26">-0.235866 -0.207642 -0.203192 -0.194849 0.153706 0.334040 -0.086229 -0.478626 -0.745415 -0.746256 -0.534279 -0.441501 0.198633 0.280164 0.216982 0.234063 0.220783 0.236457 0.226581 0.231604 0.223120 0.234730 0.259549 0.263403 0.260941 0.299099</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.235866 -0.207642 -0.203192 -0.194849 0.153706 0.334040 0.193935 -0.027580 -0.061595 -0.056801 -0.011326 0.118538 0.198633</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">-4.65009181e-01 1.59056705e+00 -7.02309244e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.22095224e+02 8.52074633e+00 9.47268425e+01 5.56479911e-01 6.43420681e-01 9.43929399e+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">-28.2056 -10.0958 -0.0011 -0.0010 -0.0008 8.7464 36.6402 54.0294 64.2248</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">36.4468 53.6507 63.8687 79.3801 159.3996 197.0890 218.2157 238.1059 260.7594 290.7267 298.5898 341.3178 354.7045 392.5810 428.3706 447.0236 495.2299 507.6345 552.3356 591.4556 652.5046 657.3436 728.0890 744.4526 836.2196 858.6353 880.3197 915.6919 946.3991 950.6678 979.9478 1011.2996 1022.1926 1027.3688 1078.3229 1127.1486 1136.9337 1167.3237 1183.3618 1223.7107 1229.7857 1243.9045 1279.1496 1298.6964 1321.0385 1325.5266 1339.1105 1353.6711 1388.1115 1411.1297 1428.8126 1444.2752 1445.0467 1467.2272 1475.3648 1481.3099 1488.5942 1498.8660 1665.8045 2979.7053 2982.9115 2989.7936 2999.5475 3038.1590 3044.3830 3050.7102 3071.3480 3074.6672 3076.8462 3081.3795 3085.4657 3124.1895</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">11.5076 4.4888 8.1113 3.9965 3.2102 1.8270 2.4965 1.3525 1.3199 5.2820 1.9879 3.3058 3.3167 3.6138 3.3821 3.1449 2.9319 3.1742 5.5443 3.8874 7.0856 4.3950 3.3917 3.1141 2.6273 5.4978 2.0609 2.0874 1.7590 2.6944 1.6085 1.6931 1.8129 1.9359 3.4837 3.9373 1.5496 1.3393 2.0636 3.3946 1.7027 2.1849 1.7010 1.5462 1.4456 1.3984 1.4991 1.5281 1.1955 1.2022 2.8619 1.0708 1.2273 1.0723 1.0500 1.0808 1.0621 1.0643 12.1997 1.0363 1.0375 1.0600 1.0662 1.0598 1.0980 1.0869 1.0967 1.0995 1.0995 1.0995 1.0993 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0090 0.0076 0.0195 0.0148 0.0481 0.0418 0.0700 0.0452 0.0529 0.2630 0.1044 0.2269 0.2459 0.3281 0.3657 0.3703 0.4237 0.4819 0.9966 0.8012 1.7774 1.1189 1.0593 1.0169 1.0824 2.3881 0.9410 1.0312 0.9283 1.4347 0.9101 1.0202 1.1161 1.2039 2.3867 2.9472 1.1802 1.0753 1.7026 2.9950 1.5172 1.9919 1.6398 1.5365 1.4864 1.4477 1.5839 1.6498 1.3572 1.4105 3.4424 1.3160 1.5100 1.3601 1.3466 1.3973 1.3867 1.4087 19.9455 5.4210 5.4388 5.5825 5.6518 5.7636 5.9960 5.9598 6.0954 6.1241 6.1329 6.1507 6.1659 6.3509</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.2142 2.0223 4.3681 4.6296 7.3403 0.8979 3.3034 0.5126 0.8392 1.8172 1.2502 1.5025 3.5531 2.6242 1.0008 2.5347 2.3012 4.5143 9.2064 9.0897 8.3877 4.5199 21.1269 4.7662 7.7036 11.5354 7.9019 3.2681 5.4311 86.9064 24.4114 12.1514 74.2175 60.0259 7.7924 166.8839 0.0218 33.0893 10.3974 57.4460 2.2157 21.5040 1.1769 7.9988 5.2096 19.3205 6.6039 14.0620 12.7741 18.8149 130.9140 20.9731 12.1411 5.2391 10.3665 10.8882 7.5438 25.8508 314.9125 15.3860 24.5639 29.0691 6.5721 1.9233 22.7547 2.9965 11.9855 12.7975 23.0439 34.0974 28.6354 3.2786</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 7 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">-0.000041136 -0.000180113 0.000028443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000136994 0.000218111 0.000162520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000015596 -0.000075400 0.000020055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000037084 -0.000034299 0.000156488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000092980 -0.000031972 0.000027441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000013316 -0.000005893 0.000092277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000037349 0.000000943 0.000200205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000070345 -0.000001200 0.000077837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000005374 0.000108931 -0.000060643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000005228 0.000055052 0.000002057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000026795 0.000091151 -0.000064759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000023979 -0.000005283 -0.000014253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000008197 0.000003432 0.000022271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000016217 -0.000004495 -0.000056283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000012252 0.000023230 0.000018979</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.076567"
                        y3="3.254185"
                        z3="-0.243712"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.414643"
                        y3="-1.914993"
                        z3="-0.739973"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.483781"
                        y3="-2.042026"
                        z3="1.536426"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.110807"
                        y3="-1.49279"
                        z3="0.435929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.204162"
                        y3="-0.953726"
                        z3="-0.084435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.099323"
                        y3="-0.205695"
                        z3="-0.481448"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.897844"
                        y3="-0.164013"
                        z3="1.058795"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.117232"
                        y3="-1.040371"
                        z3="-1.338807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.879636"
                        y3="-2.391338"
                        z3="0.39654"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.225171"
                        y3="1.285826"
                        z3="0.64916"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.263855"
                        y3="-0.224025"
                        z3="0.536701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11892"
                        y3="2.018279"
                        z3="-0.105366"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.485879"
                        y3="-0.595124"
                        z3="-1.440078"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.249648"
                        y3="-0.162763"
                        z3="1.957158"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.828167"
                        y3="-0.685157"
                        z3="1.351535"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.107765"
                        y3="-1.4491"
                        z3="-1.067476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.268786"
                        y3="-0.058481"
                        z3="-1.820671"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.670538"
                        y3="-1.712779"
                        z3="-2.093905"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.308391"
                        y3="-2.402646"
                        z3="1.342682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.822893"
                        y3="-2.938603"
                        z3="0.576508"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.305785"
                        y3="-2.955687"
                        z3="-0.361082"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.489823"
                        y3="1.908231"
                        z3="1.521455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.109446"
                        y3="1.307041"
                        z3="-0.017342"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.952862"
                        y3="-0.14584"
                        z3="1.588888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.945385"
                        y3="0.60799"
                        z3="0.286759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO4/c1-8(2)4-3-7(10)13-6(8)5-9(11)12/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,8,12,7,13,6,5,2,3,4,1/E:(1,2)(11,12)/CRV:7.3,10.1,11.1,12.1/rA:26OO1O1O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s6;s8;s5s7;s1s2s11;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
