<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231383</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-Jan-2018</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="3.33331"
                        y3="-0.69852"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.33335"
                        y3="-0.69846"
                        z3="-0.00041"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0000"
                        y3="1.89209"
                        z3="-0.00054"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.8756"
                        y3="1.54495"
                        z3="-0.00097"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.87561"
                        y3="1.5450"
                        z3="-0.00046"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.18126"
                        y3="-0.1231"
                        z3="-0.00017"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.18129"
                        y3="-0.12308"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.78066"
                        y3="-0.39801"
                        z3="-0.00037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.7807"
                        y3="-0.39792"
                        z3="-0.00069"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.4188"
                        y3="-1.76789"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.41886"
                        y3="-1.76779"
                        z3="-0.00085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00001"
                        y3="0.69395"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50069"
                        y3="0.40386"
                        z3="-0.00046"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.50071"
                        y3="0.4039"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.99625"
                        y3="0.19482"
                        z3="-0.90627"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.99643"
                        y3="0.19542"
                        z3="0.9051"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.99654"
                        y3="0.19518"
                        z3="0.90497"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.99619"
                        y3="0.19523"
                        z3="-0.9064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.51402"
                        y3="-1.69325"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.12174"
                        y3="-2.35236"
                        z3="0.88228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1216"
                        y3="-2.35293"
                        z3="-0.88182"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.51408"
                        y3="-1.69313"
                        z3="-0.00112"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.12153"
                        y3="-2.35254"
                        z3="-0.88283"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.12196"
                        y3="-2.35256"
                        z3="0.88126"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.11048"
                        y3="-1.14838"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.11053"
                        y3="-1.14837"
                        z3="0.00002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C7H12N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.0852999999999</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/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/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-11061.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=000231383.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000231383</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 16 14 14 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 2 2 0 0 0 0 0 0 0 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 13 9 14 12 13 14 12 13 25 12 14 26 10 15 16 11 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4782 1.3815 1.4782 1.3815 1.1981 1.2011 1.2011 1.4363 1.4208 1.0277 1.4363 1.4208 1.0277 1.5112 1.1039 1.1039 1.5112 1.1039 1.1039 1.0978 1.0992 1.0992 1.0978 1.0992 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 9 12 12 13 12 12 14 1 1 1 10 10 15 2 2 2 11 11 17 8 8 8 19 19 20 9 9 9 22 22 23 3 3 6 1 1 4 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 6 6 6 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 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 14 13 25 25 14 26 26 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 7 7 4 6 6 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">115.334 115.3339 123.5587 120.721 115.7203 123.5587 120.721 115.7203 103.2479 107.4898 107.4892 113.8627 113.8627 110.2591 103.2479 107.4894 107.4897 113.8628 113.8627 110.2592 111.0791 111.5977 111.5978 107.8095 107.8097 106.729 111.079 111.5976 111.5978 107.8097 107.8097 106.729 124.6699 124.6699 110.6603 124.7479 105.2928 129.9593 124.7479 105.2928 129.9593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 13 13 8 8 14 14 14 9 9 13 13 25 25 12 12 25 25 14 14 26 26 12 12 26 26 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 8 8 13 13 9 9 9 14 14 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">10 15 16 4 6 11 17 18 5 7 3 7 3 7 1 4 1 4 3 6 3 6 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-179.9967 -59.3371 59.3439 0.0019 179.9983 179.9986 -59.342 59.3391 -0.0086 -179.9939 -0.0106 179.9924 179.9869 -0.0101 179.9974 -0.0064 -0.0002 179.9959 0.0035 -179.9995 179.9984 -0.0046 179.9819 -0.0024 -0.0132 -179.9975 -179.9981 -59.6581 59.6615 63.7858 -175.8742 -56.5546 -63.7827 56.5573 175.877 -179.9973 -59.6572 59.6624 63.7871 -175.8728 -56.5532 -63.7814 56.5587 175.8783</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">120</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= 5886 NPrTT= 30220 LenC2= 4931 LenP2D= 16085.</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= 164 RedAO= T EigKep= 3.66D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 6 out of a maximum of 120</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">0.00617 0.00617 0.00657 0.00657 0.01212 0.01212 0.01252 0.01308 0.01308 0.01417 0.01418 0.01580 0.01935 0.01937 0.05409 0.05425 0.05456 0.05583 0.05679 0.05819 0.05860 0.05861 0.06779 0.11140 0.11168 0.13476 0.13497 0.15299 0.15883 0.16000 0.16000 0.16000 0.16000 0.16000 0.16146 0.19771 0.21152 0.21923 0.22000 0.22516 0.25000 0.25000 0.25000 0.25000 0.25010 0.25544 0.28553 0.31228 0.31641 0.33120 0.33255 0.33255 0.33255 0.33275 0.33771 0.33771 0.33771 0.33931 0.34043 0.34774 0.36049 0.37973 0.40097 0.41938 0.42346 0.43128 0.43632 0.48832 0.49843 0.82157 1.02253 1.04269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.35141437D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104414 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">2.82411 2.66236 2.82411 2.66236 2.34759 2.34774 2.34774 2.69035 2.66023 1.93354 2.69035 2.66023 1.93354 2.88092 2.08787 2.08787 2.88092 2.08787 2.08787 2.08831 2.08501 2.08501 2.08831 2.08501 2.08501 2.00596 2.00596 2.19236 2.10251 1.98831 2.19236 2.10251 1.98831 1.86378 1.88901 1.88901 1.96494 1.96493 1.88936 1.86378 1.88901 1.88900 1.96494 1.96494 1.88936 1.91228 1.93828 1.93827 1.88949 1.88949 1.89471 1.91228 1.93827 1.93827 1.88949 1.88949 1.89471 2.18494 2.18494 1.91331 2.18674 1.84936 2.24709 2.18674 1.84936 2.24709 -3.14150 -1.02189 1.02207 -0.00008 -3.14147 -3.14155 -1.02193 1.02202 0.00018 3.14135 0.00019 3.14107 -3.14142 -0.00055 3.14142 0.00003 -0.00016 -3.14154 -0.00046 -3.14133 3.14105 0.00017 -3.14141 -0.00026 0.00027 3.14142 -3.14159 -1.05511 1.05512 1.07083 -3.12587 -1.01565 -1.07083 1.01565 3.12588 -3.14158 -1.05510 1.05513 1.07084 -3.12587 -1.01564 -1.07082 1.01566 3.12588</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">-0.00005 0.00011 -0.00005 0.00011 -0.00004 -0.00017 -0.00017 0.00015 0.00020 -0.00010 0.00015 0.00020 -0.00010 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00006 0.00006 -0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">0.00021 -0.00010 0.00021 -0.00010 -0.00020 0.00005 0.00005 0.00038 0.00039 -0.00014 0.00038 0.00039 -0.00014 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00010 0.00010 -0.00002 0.00010 0.00010 -0.00020 -0.00021 -0.00020 0.00007 0.00013 -0.00020 0.00007 0.00013 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00005 -0.00005 0.00007 0.00007 -0.00001 -0.00001 -0.00005 -0.00005 0.00007 0.00007 -0.00001 0.00013 0.00013 -0.00026 0.00028 0.00013 -0.00041 0.00028 0.00012 -0.00041 0.00000 -0.00002 0.00001 0.00006 -0.00008 -0.00001 -0.00002 0.00001 -0.00020 0.00025 -0.00014 0.00018 -0.00015 0.00017 0.00007 -0.00007 0.00009 -0.00005 0.00015 -0.00017 0.00016 -0.00016 -0.00026 0.00021 -0.00027 0.00020 0.00000 0.00005 -0.00004 0.00003 0.00007 -0.00002 -0.00002 0.00002 -0.00007 0.00000 0.00004 -0.00005 0.00003 0.00007 -0.00002 -0.00002 0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00027 0.00020 -0.00027 0.00020 0.00002 -0.00027 -0.00027 0.00005 0.00012 -0.00007 0.00005 0.00012 -0.00007 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00005 0.00005 -0.00001 0.00005 0.00005 0.00020 0.00020 -0.00002 0.00015 -0.00013 -0.00002 0.00015 -0.00013 -0.00007 0.00008 0.00007 -0.00006 -0.00006 0.00004 -0.00007 0.00008 0.00007 -0.00006 -0.00005 0.00004 0.00020 0.00000 0.00000 -0.00005 -0.00005 -0.00010 0.00020 0.00000 0.00000 -0.00005 -0.00005 -0.00010 -0.00012 -0.00012 0.00024 -0.00008 -0.00005 0.00013 -0.00007 -0.00006 0.00013 0.00000 -0.00006 0.00007 0.00009 -0.00015 0.00002 -0.00004 0.00009 0.00030 -0.00031 -0.00071 0.00083 -0.00081 0.00074 0.00013 -0.00013 0.00021 -0.00004 0.00068 -0.00087 0.00080 -0.00075 0.00038 -0.00026 0.00027 -0.00037 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00008 0.00001 0.00007 -0.00005 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00008 0.00001 0.00007 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">-0.00006 0.00010 -0.00006 0.00010 -0.00018 -0.00022 -0.00022 0.00043 0.00051 -0.00021 0.00043 0.00051 -0.00021 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00016 0.00016 -0.00004 0.00016 0.00016 0.00000 0.00000 -0.00021 0.00022 0.00000 -0.00021 0.00022 0.00000 -0.00008 0.00006 0.00006 -0.00005 -0.00005 0.00008 -0.00008 0.00006 0.00006 -0.00005 -0.00005 0.00008 0.00019 -0.00005 -0.00005 0.00001 0.00002 -0.00011 0.00019 -0.00005 -0.00005 0.00002 0.00002 -0.00011 0.00001 0.00001 -0.00002 0.00021 0.00007 -0.00028 0.00021 0.00007 -0.00028 0.00000 -0.00008 0.00008 0.00015 -0.00023 0.00002 -0.00006 0.00009 0.00010 -0.00007 -0.00085 0.00102 -0.00096 0.00091 0.00020 -0.00020 0.00030 -0.00009 0.00083 -0.00104 0.00095 -0.00091 0.00012 -0.00005 0.00000 -0.00017 0.00000 0.00011 -0.00010 0.00001 0.00012 -0.00009 -0.00001 0.00009 -0.00012 0.00000 0.00010 -0.00011 0.00001 0.00012 -0.00009 -0.00001 0.00009 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.82406 2.66246 2.82406 2.66246 2.34740 2.34753 2.34753 2.69078 2.66073 1.93333 2.69078 2.66074 1.93333 2.88090 2.08788 2.08788 2.88090 2.08788 2.08788 2.08828 2.08517 2.08517 2.08828 2.08517 2.08517 2.00596 2.00596 2.19214 2.10273 1.98831 2.19214 2.10273 1.98831 1.86370 1.88907 1.88906 1.96488 1.96488 1.88944 1.86370 1.88907 1.88906 1.96488 1.96488 1.88944 1.91246 1.93822 1.93822 1.88950 1.88950 1.89460 1.91246 1.93822 1.93822 1.88950 1.88950 1.89460 2.18495 2.18495 1.91329 2.18695 1.84943 2.24681 2.18695 1.84943 2.24681 -3.14150 -1.02197 1.02215 0.00007 3.14148 -3.14154 -1.02200 1.02211 0.00028 3.14128 -0.00066 -3.14110 3.14080 0.00036 -3.14157 -0.00017 0.00015 3.14155 0.00037 3.14081 -3.14119 -0.00074 -3.14129 -0.00031 0.00027 3.14124 -3.14159 -1.05500 1.05501 1.07084 -3.12576 -1.01574 -1.07084 1.01575 3.12576 -3.14158 -1.05500 1.05502 1.07085 -3.12575 -1.01574 -1.07083 1.01575 3.12577</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">0.000198 0.000050 0.003215 0.001044</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">-4.088446e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 13 9 14 12 13 14 12 13 25 12 14 26 10 15 16 11 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4945 1.4089 1.4945 1.4089 1.2423 1.2424 1.2424 1.4237 1.4077 1.0232 1.4237 1.4077 1.0232 1.5245 1.1049 1.1049 1.5245 1.1049 1.1049 1.1051 1.1033 1.1033 1.1051 1.1033 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 9 12 12 13 12 12 14 1 1 1 10 10 15 2 2 2 11 11 17 8 8 8 19 19 20 9 9 9 22 22 23 3 3 6 1 1 4 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 6 6 6 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 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 14 13 25 25 14 26 26 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 7 7 4 6 6 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">114.9332 114.9333 125.6128 120.4652 113.922 125.6128 120.4652 113.922 106.7869 108.2322 108.2322 112.5826 112.5825 108.2525 106.7869 108.2325 108.232 112.5825 112.5825 108.2525 109.5655 111.055 111.0549 108.2596 108.2596 108.5589 109.5655 111.0549 111.0549 108.2596 108.2596 108.5589 125.1876 125.1876 109.6247 125.2912 105.9603 128.7485 125.291 105.9605 128.7485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">13 13 13 8 8 14 14 14 9 9 13 13 25 25 12 12 25 25 14 14 26 26 12 12 26 26 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 8 8 13 13 9 9 9 14 14 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">10 15 16 4 6 11 17 18 5 7 3 7 3 7 1 4 1 4 3 6 3 6 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-179.9949 -58.5499 58.5601 -0.0044 180.0069 -179.9976 -58.5525 58.5575 0.0104 179.9861 0.0109 -180.0301 180.0097 -0.0313 -180.01 0.0018 -0.0089 180.0029 -0.0262 180.0148 -180.0313 0.0097 -179.9894 -0.0149 0.0153 179.9899 -179.9998 -60.4533 60.4537 61.3541 -179.0994 -58.1924 -61.3538 58.1927 179.0997 -179.9992 -60.4527 60.4542 61.3545 -179.099 -58.1921 -61.3535 58.193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.333312"
                                 y3="-0.698521"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.333353"
                                 y3="-0.698462"
                                 z3="-0.000408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000003"
                                 y3="1.892088"
                                 z3="-0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.875603"
                                 y3="1.544949"
                                 z3="-0.000969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.875605"
                                 y3="1.545001"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.181262"
                                 y3="-0.1231"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.181293"
                                 y3="-0.123079"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.780662"
                                 y3="-0.398005"
                                 z3="-0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.780698"
                                 y3="-0.397919"
                                 z3="-0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.418799"
                                 y3="-1.767888"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.41886"
                                 y3="-1.767791"
                                 z3="-0.000852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000008"
                                 y3="0.693947"
                                 z3="-0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.500687"
                                 y3="0.403856"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.500709"
                                 y3="0.4039"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.996248"
                                 y3="0.19482"
                                 z3="-0.906268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.996433"
                                 y3="0.195415"
                                 z3="0.9051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.996543"
                                 y3="0.195181"
                                 z3="0.904972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.996189"
                                 y3="0.195234"
                                 z3="-0.906397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.514022"
                                 y3="-1.69325"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.121745"
                                 y3="-2.352363"
                                 z3="0.882276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.121605"
                                 y3="-2.352926"
                                 z3="-0.881818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.514081"
                                 y3="-1.693132"
                                 z3="-0.001115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.121534"
                                 y3="-2.352543"
                                 z3="-0.882834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.121958"
                                 y3="-2.352562"
                                 z3="0.88126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.110477"
                                 y3="-1.148385"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.110526"
                                 y3="-1.148365"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.0852999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8354119 0.2138516 0.1924750</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="164"
                             dataType="xsd:double"
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                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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="164">1.13235 0.85934 0.94814 0.88222 1.00128 1.15591 1.28216 0.19518 0.36011 0.48233 1.13235 0.85934 0.94814 0.88222 1.00128 1.15591 1.28216 0.19518 0.36011 0.48233 1.13247 0.85917 0.98185 0.82281 1.31418 1.06773 1.02669 0.39362 0.17656 0.34705 1.13247 0.85919 0.97859 0.82595 1.27067 1.09594 1.04402 0.37830 0.22024 0.36709 1.13247 0.85919 0.97859 0.82595 1.27067 1.09593 1.04402 0.37831 0.22024 0.36709 1.15916 0.83116 0.82462 0.73124 0.94913 0.97866 1.18890 0.16114 0.16869 0.50420 1.15916 0.83116 0.82462 0.73124 0.94913 0.97866 1.18890 0.16114 0.16869 0.50420 1.17444 0.81421 0.75316 0.59864 0.65927 0.93948 0.98274 0.02153 0.07824 0.20495 1.17444 0.81421 0.75316 0.59864 0.65927 0.93948 0.98274 0.02152 0.07824 0.20495 1.17419 0.81434 0.72704 0.67507 0.92279 0.87275 0.93774 0.20242 0.12970 0.22504 1.17419 0.81434 0.72704 0.67507 0.92279 0.87275 0.93774 0.20242 0.12970 0.22504 1.17445 0.81440 0.79389 0.10014 0.84680 0.87317 0.78879 0.12275 0.04073 0.14071 1.17444 0.81432 0.80132 0.09753 0.84995 0.86004 0.79277 0.07120 0.08332 0.14421 1.17444 0.81432 0.80132 0.09753 0.84995 0.86004 0.79277 0.07120 0.08332 0.14421 0.51342 0.25281 0.51342 0.25281 0.51342 0.25281 0.51342 0.25281 0.51013 0.27272 0.51030 0.25804 0.51030 0.25804 0.51013 0.27272 0.51030 0.25804 0.51030 0.25804 0.48719 0.18664 0.48719 0.18664</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -7.2487 0.0013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2487</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9344 -94.2418 -80.0919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0002 0.0030 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.4883 -17.8191 -3.6692 -0.0002 0.0030 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0011 -19.4385 0.0959 0.0020 -42.9673 0.0209 0.0012 7.1209 0.0452 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5016.7365 -781.7700 -97.4818 0.0142 -0.0477 0.0258 0.0382 -0.1162 0.0114 -1208.3260 -1017.0473 -133.0615 0.0538 -0.0266 0.0078</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="3.304243"
                                 y3="-0.728126"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.304286"
                                 y3="-0.728068"
                                 z3="-0.000719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000005"
                                 y3="2.023458"
                                 z3="-0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.90867"
                                 y3="1.594446"
                                 z3="-0.000719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.908669"
                                 y3="1.594496"
                                 z3="-0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.163512"
                                 y3="-0.039242"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.163538"
                                 y3="-0.039222"
                                 z3="-0.000382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.774959"
                                 y3="-0.462809"
                                 z3="-0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.774998"
                                 y3="-0.462724"
                                 z3="-0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.467386"
                                 y3="-1.821005"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.467449"
                                 y3="-1.820907"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000006"
                                 y3="0.781169"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.492947"
                                 y3="0.423693"
                                 z3="-0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.492966"
                                 y3="0.423735"
                                 z3="-0.000726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.017912"
                                 y3="0.137124"
                                 z3="-0.89566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.017994"
                                 y3="0.137488"
                                 z3="0.894887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.017985"
                                 y3="0.137445"
                                 z3="0.894505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.017975"
                                 y3="0.137347"
                                 z3="-0.896042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.56315"
                                 y3="-1.677764"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.195093"
                                 y3="-2.404592"
                                 z3="0.895896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.195016"
                                 y3="-2.404954"
                                 z3="-0.89565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.563211"
                                 y3="-1.677646"
                                 z3="-0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.195117"
                                 y3="-2.404732"
                                 z3="-0.896399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.19514"
                                 y3="-2.404627"
                                 z3="0.895148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.079266"
                                 y3="-1.058951"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.079309"
                                 y3="-1.058933"
                                 z3="-0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.0852999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.608529 0.000000 4.299907 4.299911 0.000000 2.356018 6.632864 2.940133 0.000000 6.632861 2.356018 2.940135 5.817339 0.000000 2.248842 4.520586 2.368223 2.390505 4.387683 0.000000 4.520581 2.248847 2.368223 4.387681 2.390506 2.327050 0.000000 1.494457 8.083599 5.383467 2.777650 7.954285 3.636202 5.953585 0.000000 8.083599 1.494457 5.383470 7.954288 2.777649 5.953590 3.636206 9.549957 0.000000 2.423546 8.839499 6.683723 4.267591 9.045659 4.658112 6.866141 1.524516 10.332054 0.000000 8.839499 2.423545 6.683726 9.045662 4.267591 6.866147 4.658117 10.332055 1.524517 10.934835 0.000000 3.632634 3.632638 1.242289 3.020234 3.020236 1.423674 1.423674 4.934347 4.934350 6.055054 6.055058 0.000000 1.408860 5.910538 2.962095 1.242373 5.527046 1.407731 3.685671 2.448156 7.321800 3.726386 8.270800 2.518453 0.000000 5.910534 1.408862 2.962096 5.527046 1.242373 3.685672 1.407732 7.321796 2.448158 8.270796 3.726388 2.518454 4.985913 0.000000 2.118322 8.414776 5.434978 2.715439 8.108997 3.961000 6.248435 1.104852 9.851994 2.199657 10.704098 5.137744 2.694250 7.569435 0.000000 2.118323 8.414965 5.434960 2.715527 8.109049 3.960970 6.248525 1.104852 9.852161 2.199656 10.704291 5.137661 2.694326 7.569582 1.790547 0.000000 8.414812 2.118326 5.434912 8.109015 2.715391 6.248396 3.960908 9.852038 1.104852 10.704143 2.199656 5.137580 7.569476 2.694275 10.194308 10.035979 0.000000 8.414928 2.118320 5.435030 8.109034 2.715574 6.248573 3.961069 9.852116 1.104852 10.704243 2.199657 5.137832 7.569546 2.694305 10.035887 10.194513 1.790547 0.000000 3.394450 9.913032 7.534847 4.905363 10.021130 5.642769 7.898514 2.161883 11.403066 1.105087 12.031451 7.008664 4.580685 9.296749 2.546299 2.546295 11.756613 11.756693 0.000000 2.681179 8.709426 6.884771 4.692969 9.081151 4.759343 6.843280 2.179476 10.196936 1.103340 10.716078 6.159615 4.013006 8.240729 3.114705 2.548242 10.524681 10.676107 1.789591 0.000000 2.681180 8.709247 6.884787 4.692918 9.081107 4.759371 6.843201 2.179475 10.196779 1.103340 10.715889 6.159686 4.012956 8.240597 2.548240 3.114703 10.675853 10.524661 1.789591 1.791546 0.000000 9.913033 3.394450 7.534850 10.021133 4.905363 7.898519 5.642774 11.403067 2.161884 12.031451 1.105087 7.008668 9.296753 4.580687 11.756563 11.756745 2.546300 2.546294 13.126360 11.814822 11.814645 0.000000 8.709387 2.681173 6.884825 9.081136 4.692995 6.843321 4.759424 10.196890 2.179475 10.716027 1.103340 6.159755 8.240695 4.012989 10.524590 10.676106 3.114703 2.548244 11.814767 10.543661 10.390133 1.789591 0.000000 8.709288 2.681186 6.884739 9.081129 4.692891 6.843171 4.759299 10.196827 2.179475 10.715940 1.103340 6.159553 8.240641 4.012975 10.675857 10.524755 2.548238 3.114704 11.814701 10.390233 10.543354 1.789591 1.791546 0.000000 2.249437 4.396023 3.265892 3.222924 4.790033 1.023183 2.463741 3.743466 5.884547 4.453798 6.590907 2.133277 2.048591 3.867713 4.212595 4.212557 6.277559 6.277786 5.518687 4.421898 4.421938 7.667479 6.479411 6.479204 0.000000 4.396016 2.249443 3.265892 4.790031 3.222925 2.463740 1.023183 5.884541 3.743472 6.590900 4.453805 2.133276 3.867711 2.048592 6.277582 6.277752 4.212535 4.212629 7.667472 6.479381 6.479220 5.518694 4.421963 4.421886 2.158575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6984238 0.2125614 0.1898356</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= 155 155 155 155 155 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="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= 5886 NPrTT= 30220 LenC2= 4899 LenP2D= 15963.</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= 164 RedAO= T EigKep= 3.60D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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">-758.226745974625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.769754571722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456991402903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.438523579010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.668769007288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.663464009475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224940430465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.676900749738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013436740263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686404688087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009503938350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686839994954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000435306867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686908100528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068105574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686919484407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011383878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686995964148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076479741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686995799683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686996064888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686996110752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686996117878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686996119135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686996119210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.686996119201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-758.686996119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.560131210674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.544316573311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.146652556789e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">-2.56965665e-05 -2.85186432e+00 5.15426506e-04</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 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636318 -0.014415827 0.000007588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635530 -0.014415712 0.000011663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000576 0.069504154 -0.000016554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015329387 0.064195627 -0.000025199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015327616 0.064193837 0.000003497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007302445 0.003487860 -0.000000787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007302500 0.003488162 0.000007935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003600198 -0.002318931 0.000001937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003600055 -0.002319142 0.000001474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008737028 -0.006171665 0.000001814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008736611 -0.006171074 -0.000001443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000779 -0.070327159 0.000023684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030592809 -0.053885420 0.000018036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030591700 -0.053883858 -0.000023164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843877 0.001108189 0.001339325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844465 0.001107208 -0.001340839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003844661 0.001108008 -0.001340863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003843378 0.001107228 0.001339824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913283 0.000969537 -0.000000920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089195 0.000655215 0.003812820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001090113 0.000652426 -0.003813631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913605 0.000969517 -0.000001044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001090444 0.000653992 -0.003813049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088765 0.000653515 0.003813476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275642 0.005027264 -0.000002637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275524 0.005027049 -0.000002943</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070327159</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018683359</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699290615346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328241252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037625905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328161235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328386436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328476664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328479608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328480114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328480143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328480130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-758.699328480</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.553779377609e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.525255567843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.137488531258e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.814896 -18.814895 -18.767319 -18.767319 -18.760267 -14.068304 -14.068303 -10.067492 -10.067477 -10.064185 -9.966386 -9.966384 -9.904689 -9.904689 -1.029227 -1.024893 -0.988095 -0.945433 -0.944661 -0.892743 -0.861622 -0.720506 -0.709817 -0.658431 -0.600040 -0.568227 -0.554053 -0.542536 -0.536906 -0.501338 -0.477610 -0.453755 -0.447407 -0.424748 -0.405653 -0.404904 -0.398928 -0.376741 -0.372674 -0.369989 -0.369038 -0.359490 -0.358882 -0.332899 -0.328432 -0.321299 -0.320987 -0.266727 -0.265496 -0.260769 -0.258795 -0.255751 -0.245229 -0.223642 -0.070195 -0.023734 0.012494 0.016401 0.033637 0.044951 0.079757 0.080684 0.094885 0.098697 0.099244 0.116322 0.137474 0.144780 0.154085 0.154541 0.154574 0.157931 0.181511 0.181516 0.182724 0.184995 0.193367 0.209671 0.210959 0.220301 0.242492 0.249921 0.261541 0.261809 0.261914 0.268211 0.280124 0.282955 0.287910 0.297954 0.303269 0.313270 0.320429 0.336460 0.356120 0.380717 0.396964 0.414740 0.433982 0.448280 0.459043 0.483431 0.501532 0.504507 0.536758 0.562287 0.567848 0.588020 0.597873 0.671567 0.701355 0.709887 0.711794 0.725315 0.742884 0.763505 0.788909 0.794688 0.809711 0.815086 0.819371 0.828224 0.844607 0.859498 0.872867 0.875236 0.934410 0.935582 0.943760 1.006855 1.010479 1.044057 1.055560 1.055670 1.056550 1.066612 1.071185 1.071659 1.082639 1.140386 1.254781 1.258965 1.326753 1.360248 1.373525 1.628439 1.643005 1.653707 1.693720 1.696627 22.311686 22.367387 22.383203 22.479117 22.484334 22.607672 22.608250 31.430600 31.442384 41.488506 41.498018 41.514774 41.516437 41.525172</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.116230 29.116326 29.116959 29.117002 29.116681 22.044309 22.044439 15.958384 15.960097 15.960219 15.959872 15.960075 15.956525 15.956565 2.365053 2.430749 2.527405 2.797260 2.809874 2.247065 2.136545 1.588984 1.559308 1.761096 1.707411 1.619460 1.659901 1.521151 1.811920 1.787925 1.827581 1.249179 1.185631 1.172202 2.366675 2.318571 1.322639 2.408490 1.770801 1.714486 1.565195 1.267280 1.263827 1.195996 1.283605 1.934077 1.949286 2.224518 2.243729 2.043663 2.189408 2.363434 2.493378 2.620532 2.378175 2.497129 1.435960 2.524643 2.438470 2.243496 1.309940 1.537883 1.713187 1.153826 1.150627 2.162812 1.927348 2.440375 1.044513 1.112203 1.113307 1.276975 1.184585 1.186169 1.316269 1.374773 1.586099 2.353584 2.423526 1.000417 0.972591 1.706368 1.379321 1.674872 1.425247 1.851001 1.122314 2.003526 1.520908 1.645553 1.696786 2.089290 2.537624 1.230502 2.231477 1.615399 1.298025 2.800938 2.621578 3.049817 2.227809 2.155965 2.981231 3.198836 2.167389 3.320835 2.223320 2.172114 2.134517 2.731618 2.609562 2.717344 2.659962 2.765793 2.377798 2.599111 2.711284 2.431091 2.854819 2.692377 2.725085 2.743026 3.001506 3.050392 2.861981 2.871226 3.047048 3.066443 2.861970 2.624964 2.660801 2.734077 2.465653 2.464868 2.899092 2.561135 2.641939 2.644490 2.534065 3.300187 2.734363 2.623935 3.679685 3.589552 3.512237 5.046130 5.062171 5.109442 5.272350 5.307258 57.394086 57.396607 57.394691 57.404700 57.404315 57.382041 57.381970 80.073591 80.076820 105.849571 105.848483 105.844609 105.844197 105.846927</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.553779377609D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT669.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 13:00:34 2018</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 O N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.299019 -0.299019 -0.122126 -0.172449 -0.172450 -0.496895 -0.496895 -0.226658 -0.226658 -0.681079 -0.681078 0.304175 0.310897 0.310898 0.233769 0.233767 0.233765 0.233771 0.217144 0.231663 0.231662 0.217144 0.231664 0.231661 0.326174 0.326173</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-14.06830 -14.06830 -10.06749 -10.06748 -10.06419 -9.96639 -9.96638 -9.90469 -9.90469 -1.02923 -1.02489 -0.98810 -0.94543 -0.94466 -0.89274 -0.86162 -0.72051 -0.70982 -0.65843 -0.60004 -0.56823 -0.55405 -0.54254 -0.53691 -0.50134 -0.47761 -0.45376 -0.44741 -0.42475 -0.40565 -0.40490 -0.39893 -0.37674 -0.37267 -0.36999 -0.36904 -0.35949 -0.35888 -0.33290 -0.32843 -0.32130 -0.32099 -0.26673 -0.26550 -0.26077 -0.25880 -0.25575 -0.24523 -0.22364</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.07020 -0.02373 0.01249 0.01640 0.03364 0.04495 0.07976 0.08068 0.09489 0.09870 0.09924 0.11632 0.13747 0.14478 0.15408 0.15454 0.15457 0.15793 0.18151 0.18152 0.18272 0.18499 0.19337 0.20967 0.21096 0.22030 0.24249 0.24992 0.26154 0.26181 0.26191 0.26821 0.28012 0.28295 0.28791 0.29795 0.30327 0.31327 0.32043 0.33646 0.35612 0.38072 0.39696 0.41474 0.43398 0.44828 0.45904 0.48343 0.50153 0.50451 0.53676 0.56229 0.56785 0.58802 0.59787 0.67157 0.70136 0.70989 0.71179 0.72531 0.74288 0.76350 0.78891 0.79469 0.80971 0.81509 0.81937 0.82822 0.84461 0.85950 0.87287 0.87524 0.93441 0.93558 0.94376 1.00685 1.01048 1.04406 1.05556 1.05567 1.05655 1.06661 1.07119 1.07166 1.08264 1.14039 1.25478 1.25896 1.32675 1.36025 1.37353 1.62844 1.64301 1.65371 1.69372 1.69663 22.31169 22.36739 22.38320 22.47912 22.48433 22.60767 22.60825 31.43060 31.44238 41.48851 41.49802 41.51477 41.51644 41.52517</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-18.81490 -18.81490 -18.76732 -18.76732 -18.76027 -14.06830 -14.06830 -10.06749 -10.06748 -10.06419 -9.96639 -9.96638 -9.90469 -9.90469 -1.02923 -1.02489 -0.98810 -0.94543 -0.94466 -0.89274 -0.86162 -0.72051 -0.70982 -0.65843 -0.60004 -0.56823 -0.55405 -0.54254 -0.53691 -0.50134 -0.47761 -0.45376 -0.44741 -0.42475 -0.40565 -0.40490 -0.39893 -0.37674 -0.37267 -0.36999 -0.36904 -0.35949 -0.35888 -0.33290 -0.32843 -0.32130 -0.32099 -0.26673 -0.26550 -0.26077 -0.25880 -0.25575 -0.24523 -0.22364 -0.07020 -0.02373 0.01249 0.01640 0.03364 0.04495 0.07976 0.08068 0.09489 0.09870 0.09924 0.11632 0.13747 0.14478 0.15408 0.15454 0.15457 0.15793 0.18151 0.18152 0.18272 0.18499 0.19337 0.20967 0.21096 0.22030 0.24249 0.24992 0.26154 0.26181 0.26191 0.26821 0.28012 0.28295 0.28791 0.29795 0.30327 0.31327 0.32043 0.33646 0.35612 0.38072 0.39696 0.41474 0.43398 0.44828 0.45904 0.48343 0.50153 0.50451 0.53676 0.56229 0.56785 0.58802 0.59787 0.67157 0.70136 0.70989 0.71179 0.72531 0.74288 0.76350 0.78891 0.79469 0.80971 0.81509 0.81937 0.82822 0.84461 0.85950 0.87287 0.87524 0.93441 0.93558 0.94376 1.00685 1.01048 1.04406 1.05556 1.05567 1.05655 1.06661 1.07119 1.07166 1.08264 1.14039 1.25478 1.25896 1.32675 1.36025 1.37353 1.62844 1.64301 1.65371 1.69372 1.69663 22.31169 22.36739 22.38320 22.47912 22.48433 22.60767 22.60825 31.43060 31.44238 41.48851 41.49802 41.51477 41.51644 41.52517</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.43816 0.38087 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05591 0.06175 0.03199 0.06252 0.05941 0.01863 0.01928 0.00746 -0.01545 0.02158 0.00688 0.01603 0.00076 -0.01454 0.02551 0.02346 0.01121 0.00000 0.00000 0.00000 -0.01834 0.01913 0.00001 -0.00833 -0.00766 0.01067 0.00002 -0.01316 -0.01235 0.00000 0.00001 0.02161 -0.02150 0.00000 0.00000 0.00000 -0.00001 0.00427 0.00046 0.00592 0.00001 -0.00001 0.01271 -0.00002 0.04201 -0.04170 -0.01206 -0.00469 -0.00869 -0.00419 0.00541 -0.00189 0.01273 -0.00604 0.00738 0.00002 -0.00003 -0.00133 0.00000 0.00000 0.00167 -0.00597 0.00084 -0.02284 -0.02061 -0.00001 0.00000 -0.00113 -0.00002 0.00608 0.00006 -0.00214 0.00000 -0.00692 0.00761 0.00432 -0.00091 0.01495 -0.01196 0.00000 -0.00617 -0.00897 0.00000 0.00013 0.00425 0.00280 0.00798 0.00001 0.00009 0.01198 0.00696 0.00666 0.00000 -0.00530 0.00098 0.01449 0.01171 0.00002 -0.00002 -0.01049 -0.01312 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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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="164">1.13240 0.85932 0.94945 0.89468 0.99975 1.13453 1.28194 0.21646 0.36258 0.48545 1.13240 0.85932 0.94945 0.89468 0.99975 1.13454 1.28194 0.21646 0.36259 0.48545 1.13257 0.85909 0.98562 0.84491 1.31766 1.02988 1.02231 0.40888 0.19227 0.35782 1.13256 0.85912 0.98207 0.84738 1.26670 1.06692 1.04018 0.39084 0.23595 0.37809 1.13256 0.85912 0.98207 0.84738 1.26671 1.06692 1.04018 0.39085 0.23595 0.37809 1.15913 0.83117 0.82637 0.71995 0.95655 0.98597 1.18614 0.14811 0.16470 0.49419 1.15913 0.83117 0.82637 0.71995 0.95655 0.98597 1.18614 0.14811 0.16470 0.49419 1.17445 0.81423 0.75120 0.60134 0.65300 0.93634 0.98241 0.02319 0.08319 0.19974 1.17445 0.81423 0.75120 0.60134 0.65300 0.93634 0.98241 0.02319 0.08319 0.19974 1.17421 0.81436 0.72607 0.68252 0.91337 0.87220 0.93596 0.19252 0.13275 0.22755 1.17421 0.81436 0.72607 0.68252 0.91337 0.87220 0.93596 0.19252 0.13275 0.22755 1.17448 0.81444 0.79373 0.10559 0.83741 0.86682 0.78572 0.13224 0.03169 0.14688 1.17452 0.81434 0.80240 0.11771 0.83916 0.84461 0.78232 0.06934 0.07686 0.15301 1.17452 0.81434 0.80240 0.11771 0.83916 0.84461 0.78232 0.06934 0.07686 0.15301 0.51290 0.25275 0.51290 0.25275 0.51290 0.25275 0.51290 0.25275 0.50676 0.27591 0.50875 0.26166 0.50875 0.26166 0.50676 0.27591 0.50875 0.26166 0.50875 0.26166 0.48954 0.18213 0.48954 0.18213</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.316568 -0.316568 -0.150999 -0.199817 -0.199817 -0.472271 -0.472271 -0.219105 -0.219105 -0.671525 -0.671525 0.310989 0.325743 0.325743 0.234355 0.234355 0.234357 0.234352 0.217332 0.229591 0.229590 0.217332 0.229592 0.229590 0.328325 0.328324</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.40434829e-05 -3.02628864e+00 3.44272024e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -7.6921 0.0009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6921</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.7237 -96.1582 -80.4091</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0003 0.0028 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.0400 -19.3945 -3.6455 -0.0003 0.0028 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0009 -25.3856 0.1009 0.0021 -52.3556 0.0233 0.0012 5.0930 0.0449 0.0026</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4944.3663 -847.2790 -98.1319 0.0128 -0.0939 0.0253 0.0350 -0.1592 0.0101 -1232.6295 -1026.2937 -141.4021 0.0441 -0.0500 0.0077</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">-758.6993285</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.624E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.082E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.1296597,-14.4193437,-2.7103159,-0.0002192,0.0020607,0.0034982</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000024 -3.0262886 0.0003443</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="3.30424262"
                        y3="-0.72812589"
                        z3="-0.00013244">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000109932 -0.000097434 -0.000007415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000108614 -0.000097227 -0.000014726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000024 -0.000036344 0.000039070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000095109 -0.000151000 -0.000010420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000095570 -0.000151460 -0.000020971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000117666 -0.000226569 0.000015494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000116186 -0.000226763 0.000007572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000086075 0.000001592 -0.000002510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000086151 0.000001720 -0.000003688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000059466 0.000078610 -0.000000220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000059423 0.000078638 -0.000000575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000100 0.000225655 -0.000102064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000229289 0.000284930 0.000032491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000229758 0.000285177 0.000060336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013851 -0.000001985 -0.000006631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012488 -0.000001822 0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012051 -0.000001756 0.000007088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014271 -0.000002061 -0.000006574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007651 -0.000010320 0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000019946 -0.000031711 0.000044056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019930 -0.000031648 -0.000044033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007659 -0.000010308 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019889 -0.000031640 -0.000044007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019980 -0.000031739 0.000044090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000035991 0.000092759 0.000003321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000036034 0.000092706 0.000003049</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.30428598"
                        y3="-0.72806832"
                        z3="-0.00071877"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00000451"
                        y3="2.02345763"
                        z3="-0.00048806"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.90866962"
                        y3="1.59444629"
                        z3="-0.0007195"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.9086693"
                        y3="1.59449621"
                        z3="-0.00055853"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.16351178"
                        y3="-0.03924204"
                        z3="-0.00010746"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.16353787"
                        y3="-0.03922225"
                        z3="-0.00038183"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.77495948"
                        y3="-0.4628091"
                        z3="-0.00025304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.77499782"
                        y3="-0.46272355"
                        z3="-0.00073419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.46738573"
                        y3="-1.82100504"
                        z3="-0.00000656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.46744936"
                        y3="-1.82090671"
                        z3="-0.0006632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.0000062"
                        y3="0.78116866"
                        z3="-0.00005249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49294662"
                        y3="0.42369267"
                        z3="-0.00044433"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.49296615"
                        y3="0.42373504"
                        z3="-0.00072579"/>
                  <atom elementType="H"
                        id="a15"
                        x3="5.01791209"
                        y3="0.1371241"
                        z3="-0.89565953"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.01799375"
                        y3="0.13748842"
                        z3="0.89488711"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.01798496"
                        y3="0.13744546"
                        z3="0.89450485"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.01797509"
                        y3="0.13734733"
                        z3="-0.89604177"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.56314972"
                        y3="-1.67776417"
                        z3="-0.00008206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19509312"
                        y3="-2.40459181"
                        z3="0.89589637"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.19501603"
                        y3="-2.40495399"
                        z3="-0.8956498"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.56321072"
                        y3="-1.67764568"
                        z3="-0.00068598"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.19511743"
                        y3="-2.40473192"
                        z3="-0.89639871"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.19514031"
                        y3="-2.40462714"
                        z3="0.89514751"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0792662"
                        y3="-1.05895129"
                        z3="0.00012595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0793091"
                        y3="-1.05893289"
                        z3="-0.00046073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.0852999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231383</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-Jan-2018</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(C7H12N2O5)]</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="3.30424"
                        y3="-0.72813"
                        z3="-0.00013"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.30429"
                        y3="-0.72807"
                        z3="-0.00072"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00001"
                        y3="2.02346"
                        z3="-0.00049"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.90867"
                        y3="1.59445"
                        z3="-0.00072"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.90867"
                        y3="1.5945"
                        z3="-0.00056"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.16351"
                        y3="-0.03924"
                        z3="-0.00011"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.16354"
                        y3="-0.03922"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.77496"
                        y3="-0.46281"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.7750"
                        y3="-0.46272"
                        z3="-0.00073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.46739"
                        y3="-1.82101"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.46745"
                        y3="-1.82091"
                        z3="-0.00066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00001"
                        y3="0.78117"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49295"
                        y3="0.42369"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.49297"
                        y3="0.42374"
                        z3="-0.00073"/>
                  <atom elementType="H"
                        id="a15"
                        x3="5.01791"
                        y3="0.13712"
                        z3="-0.89566"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.01799"
                        y3="0.13749"
                        z3="0.89489"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.01799"
                        y3="0.13745"
                        z3="0.89451"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.01797"
                        y3="0.13735"
                        z3="-0.89604"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.56315"
                        y3="-1.67776"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19509"
                        y3="-2.40459"
                        z3="0.8959"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.19502"
                        y3="-2.40495"
                        z3="-0.89565"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.56321"
                        y3="-1.67765"
                        z3="-0.00069"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.19512"
                        y3="-2.40473"
                        z3="-0.8964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.19514"
                        y3="-2.40463"
                        z3="0.89515"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.07927"
                        y3="-1.05895"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.07931"
                        y3="-1.05893"
                        z3="-0.00046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C7H12N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.0852999999999</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/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/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-7962.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=000231383-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=7GB</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">000231383</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 16 14 14 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 2 2 0 0 0 0 0 0 0 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">0.000285 0.000091 0.001417 0.000698</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.142184e-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>
                  </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="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">873.6897779801</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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="3.304243"
                                 y3="-0.728126"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.304286"
                                 y3="-0.728068"
                                 z3="-0.000719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000005"
                                 y3="2.023458"
                                 z3="-0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.90867"
                                 y3="1.594446"
                                 z3="-0.000719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.908669"
                                 y3="1.594496"
                                 z3="-0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.163512"
                                 y3="-0.039242"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.163538"
                                 y3="-0.039222"
                                 z3="-0.000382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.774959"
                                 y3="-0.462809"
                                 z3="-0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.774998"
                                 y3="-0.462724"
                                 z3="-0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.467386"
                                 y3="-1.821005"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.467449"
                                 y3="-1.820907"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000006"
                                 y3="0.781169"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.492947"
                                 y3="0.423693"
                                 z3="-0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.492966"
                                 y3="0.423735"
                                 z3="-0.000726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.017912"
                                 y3="0.137124"
                                 z3="-0.89566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.017994"
                                 y3="0.137488"
                                 z3="0.894887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.017985"
                                 y3="0.137445"
                                 z3="0.894505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.017975"
                                 y3="0.137347"
                                 z3="-0.896042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.56315"
                                 y3="-1.677764"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.195093"
                                 y3="-2.404592"
                                 z3="0.895896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.195016"
                                 y3="-2.404954"
                                 z3="-0.89565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.563211"
                                 y3="-1.677646"
                                 z3="-0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.195117"
                                 y3="-2.404732"
                                 z3="-0.896399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.19514"
                                 y3="-2.404627"
                                 z3="0.895148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.079266"
                                 y3="-1.058951"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.079309"
                                 y3="-1.058933"
                                 z3="-0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.0852999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.608529 0.000000 4.299907 4.299911 0.000000 2.356018 6.632865 2.940133 0.000000 6.632861 2.356017 2.940135 5.817339 0.000000 2.248842 4.520586 2.368223 2.390505 4.387683 0.000000 4.520581 2.248847 2.368223 4.387682 2.390506 2.327050 0.000000 1.494456 8.083598 5.383466 2.777649 7.954285 3.636201 5.953585 0.000000 8.083599 1.494457 5.383471 7.954288 2.777650 5.953590 3.636206 9.549957 0.000000 2.423545 8.839499 6.683723 4.267591 9.045659 4.658112 6.866142 1.524517 10.332055 0.000000 8.839499 2.423545 6.683726 9.045662 4.267591 6.866147 4.658117 10.332055 1.524516 10.934835 0.000000 3.632634 3.632639 1.242289 3.020234 3.020235 1.423674 1.423674 4.934346 4.934351 6.055054 6.055058 0.000000 1.408861 5.910538 2.962095 1.242372 5.527046 1.407731 3.685671 2.448155 7.321800 3.726387 8.270800 2.518453 0.000000 5.910534 1.408861 2.962097 5.527046 1.242373 3.685672 1.407732 7.321796 2.448158 8.270796 3.726388 2.518454 4.985913 0.000000 2.118322 8.414776 5.434977 2.715439 8.108997 3.961000 6.248435 1.104853 9.851995 2.199657 10.704097 5.137744 2.694250 7.569435 0.000000 2.118322 8.414965 5.434960 2.715527 8.109049 3.960969 6.248525 1.104852 9.852161 2.199655 10.704291 5.137661 2.694326 7.569583 1.790547 0.000000 8.414812 2.118326 5.434913 8.109016 2.715392 6.248396 3.960908 9.852038 1.104852 10.704143 2.199656 5.137580 7.569476 2.694276 10.194308 10.035979 0.000000 8.414928 2.118319 5.435030 8.109035 2.715574 6.248573 3.961069 9.852116 1.104853 10.704243 2.199657 5.137832 7.569547 2.694305 10.035887 10.194513 1.790547 0.000000 3.394449 9.913033 7.534847 4.905363 10.021130 5.642769 7.898514 2.161884 11.403066 1.105087 12.031451 7.008664 4.580685 9.296749 2.546299 2.546295 11.756613 11.756693 0.000000 2.681178 8.709426 6.884771 4.692969 9.081151 4.759343 6.843280 2.179476 10.196936 1.103340 10.716077 6.159614 4.013006 8.240729 3.114705 2.548242 10.524681 10.676107 1.789591 0.000000 2.681180 8.709247 6.884787 4.692918 9.081107 4.759371 6.843201 2.179475 10.196779 1.103340 10.715889 6.159686 4.012956 8.240597 2.548240 3.114702 10.675853 10.524661 1.789592 1.791546 0.000000 9.913034 3.394450 7.534851 10.021133 4.905363 7.898520 5.642774 11.403067 2.161884 12.031451 1.105087 7.008668 9.296753 4.580687 11.756563 11.756746 2.546300 2.546295 13.126361 11.814822 11.814645 0.000000 8.709387 2.681173 6.884825 9.081136 4.692995 6.843321 4.759424 10.196890 2.179475 10.716027 1.103340 6.159755 8.240695 4.012988 10.524590 10.676105 3.114703 2.548244 11.814767 10.543661 10.390133 1.789591 0.000000 8.709288 2.681186 6.884739 9.081129 4.692891 6.843171 4.759299 10.196827 2.179475 10.715940 1.103340 6.159553 8.240641 4.012975 10.675857 10.524754 2.548238 3.114704 11.814701 10.390233 10.543353 1.789592 1.791547 0.000000 2.249437 4.396022 3.265892 3.222923 4.790032 1.023183 2.463741 3.743465 5.884547 4.453799 6.590907 2.133277 2.048592 3.867712 4.212595 4.212558 6.277559 6.277786 5.518688 4.421898 4.421938 7.667479 6.479411 6.479204 0.000000 4.396017 2.249443 3.265892 4.790031 3.222925 2.463740 1.023184 5.884541 3.743472 6.590900 4.453805 2.133277 3.867712 2.048592 6.277582 6.277752 4.212535 4.212629 7.667472 6.479381 6.479220 5.518694 4.421963 4.421886 2.158575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N2O5</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="3.304263"
                                 y3="-0.703324"
                                 z3="0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.304266"
                                 y3="-0.703324"
                                 z3="-0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000001"
                                 y3="2.048231"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.90867"
                                 y3="1.619245"
                                 z3="-0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.908669"
                                 y3="1.619243"
                                 z3="-0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.163526"
                                 y3="-0.014459"
                                 z3="0.000319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.163524"
                                 y3="-0.014459"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.774977"
                                 y3="-0.437994"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.77498"
                                 y3="-0.437993"
                                 z3="-0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.467416"
                                 y3="-1.796184"
                                 z3="0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.467419"
                                 y3="-1.796182"
                                 z3="-0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000001"
                                 y3="0.805942"
                                 z3="0.000374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.492957"
                                 y3="0.448488"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.492956"
                                 y3="0.448486"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.017925"
                                 y3="0.161941"
                                 z3="-0.895234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.018007"
                                 y3="0.162305"
                                 z3="0.895313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.017972"
                                 y3="0.162174"
                                 z3="0.894931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.017962"
                                 y3="0.162076"
                                 z3="-0.895616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.563179"
                                 y3="-1.652933"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.195128"
                                 y3="-2.379773"
                                 z3="0.896322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.195051"
                                 y3="-2.380135"
                                 z3="-0.895224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.563182"
                                 y3="-1.652931"
                                 z3="-0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.195082"
                                 y3="-2.380005"
                                 z3="-0.895973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.195105"
                                 y3="-2.3799"
                                 z3="0.895574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.079289"
                                 y3="-1.034169"
                                 z3="0.000552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.079286"
                                 y3="-1.034169"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.0852999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6984237 0.2125614 0.1898356</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= 5886 NPrTT= 30220 LenC2= 4899 LenP2D= 15963.</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= 164 RedAO= T EigKep= 3.60D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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">-758.220709360946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.548534342833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.672175018113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.292774259581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.744239916748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.682035586738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389261327158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.690287096101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008251509363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.698506022488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008218926387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699059422553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000553400065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699256590142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197167589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699284254576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027664434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699285686761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001432186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328382389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042695627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328462408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328453877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328473000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328480497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328480492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.699328480530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-758.699328481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.553779391100e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.525255584024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.137488538454e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   939524096 MDV=   847885352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885352 LenY=   847858015</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=  13530 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= 939523668 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=93791014.</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= 13530 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= 7.33D-15 1.23D-09 XBig12= 1.71D+02 8.69D+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= 7.33D-15 1.23D-09 XBig12= 1.45D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 6.77D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 5.03D-04 3.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 4.40D-08 4.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 1.84D-11 9.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 6.20D-15 1.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.22D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 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 114.90 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">168.654 0.000 110.148 0.005 -0.004 65.896</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">210.837 0.000 232.281 0.002 -0.017 99.427</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">PT801.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 13:03:58 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.81490 -18.81490 -18.76732 -18.76732 -18.76027 -14.06830 -14.06830 -10.06749 -10.06748 -10.06419 -9.96639 -9.96638 -9.90469 -9.90469 -1.02923 -1.02489 -0.98810 -0.94543 -0.94466 -0.89274 -0.86162 -0.72051 -0.70982 -0.65843 -0.60004 -0.56823 -0.55405 -0.54254 -0.53691 -0.50134 -0.47761 -0.45376 -0.44741 -0.42475 -0.40565 -0.40490 -0.39893 -0.37674 -0.37267 -0.36999 -0.36904 -0.35949 -0.35888 -0.33290 -0.32843 -0.32130 -0.32099 -0.26673 -0.26550 -0.26077 -0.25880 -0.25575 -0.24523 -0.22364</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.07020 -0.02373 0.01249 0.01640 0.03364 0.04495 0.07976 0.08068 0.09488 0.09870 0.09924 0.11632 0.13747 0.14478 0.15408 0.15454 0.15457 0.15793 0.18151 0.18152 0.18272 0.18499 0.19337 0.20967 0.21096 0.22030 0.24249 0.24992 0.26154 0.26181 0.26191 0.26821 0.28012 0.28295 0.28791 0.29795 0.30327 0.31327 0.32043 0.33646 0.35612 0.38072 0.39696 0.41474 0.43398 0.44828 0.45904 0.48343 0.50153 0.50451 0.53676 0.56229 0.56785 0.58802 0.59787 0.67157 0.70136 0.70989 0.71179 0.72531 0.74288 0.76350 0.78891 0.79469 0.80971 0.81509 0.81937 0.82822 0.84461 0.85950 0.87287 0.87524 0.93441 0.93558 0.94376 1.00685 1.01048 1.04406 1.05556 1.05567 1.05655 1.06661 1.07119 1.07166 1.08264 1.14039 1.25478 1.25896 1.32675 1.36025 1.37353 1.62844 1.64301 1.65371 1.69372 1.69663 22.31169 22.36739 22.38320 22.47912 22.48433 22.60767 22.60825 31.43060 31.44238 41.48851 41.49802 41.51477 41.51644 41.52517</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 O N N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.316568 -0.316568 -0.150999 -0.199816 -0.199817 -0.472271 -0.472271 -0.219105 -0.219105 -0.671525 -0.671525 0.310990 0.325743 0.325743 0.234355 0.234355 0.234357 0.234352 0.217332 0.229591 0.229590 0.217332 0.229592 0.229590 0.328324 0.328324</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.316568 -0.316568 -0.150999 -0.199816 -0.199817 -0.143947 -0.143947 0.249604 0.249605 0.004988 0.004989 0.310990 0.325743 0.325743</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01482148e-06 -3.02628522e+00 3.44365150e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68653591e+02 2.38809639e-05 1.10147790e+02 4.76518266e-03 -4.34929508e-03 6.58960881e+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">-24.7912 -3.0210 -0.0012 -0.0010 -0.0007 3.2848 13.8421 41.0437 50.0944</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">-24.7866 41.0372 49.6844 50.4996 54.5199 76.9038 90.4299 120.2591 145.4089 172.0989 193.3545 244.9756 247.5427 247.7928 253.9274 316.9905 345.2207 391.2804 425.9921 535.2178 591.5363 668.2850 693.9371 710.0966 722.7815 741.0141 743.0133 801.7490 801.8321 817.7462 871.2500 919.6914 976.4123 1011.2442 1029.6223 1064.6172 1095.9707 1114.1852 1116.8573 1139.6832 1139.7259 1181.7009 1181.8631 1252.4239 1252.4604 1359.6594 1359.8770 1402.6176 1402.7184 1447.7354 1463.7999 1463.8111 1475.6456 1477.2268 1481.3924 1489.6165 1491.2524 1668.5889 1696.7171 1741.3682 2997.8253 2997.8674 3013.3172 3013.3815 3072.1711 3072.1854 3094.5733 3094.6204 3109.4323 3109.4770 3522.4145 3535.8083</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">7.1621 4.4842 2.7204 2.4809 4.2782 5.4351 2.5805 4.5067 3.0544 3.3484 5.4682 5.6091 1.2374 1.2526 7.8805 5.7693 4.9292 4.2541 4.9541 1.2438 8.7251 1.5751 3.8850 9.3207 7.9453 5.2315 6.3342 1.0971 1.0976 3.7947 4.5539 5.7929 7.6655 2.5755 2.9145 8.6962 2.4840 2.2033 2.2742 1.4689 1.4689 2.5807 4.5291 1.1267 1.1267 1.3074 1.3385 1.2617 1.2599 1.9563 1.0403 1.0403 1.1543 1.0593 1.4363 1.0862 1.2035 5.3817 8.5126 12.1972 1.0359 1.0359 1.0583 1.0583 1.1069 1.1069 1.0985 1.0985 1.1029 1.1029 1.0774 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0026 0.0044 0.0040 0.0037 0.0075 0.0189 0.0124 0.0384 0.0381 0.0584 0.1204 0.1983 0.0447 0.0453 0.2994 0.3416 0.3461 0.3837 0.5297 0.2099 1.7988 0.4144 1.1023 2.7691 2.4456 1.6925 2.0603 0.4155 0.4158 1.4951 2.0367 2.8869 4.3058 1.5518 1.8204 5.8072 1.7579 1.6116 1.6714 1.1241 1.1242 2.1233 3.7274 1.0412 1.0413 1.4240 1.4584 1.4625 1.4605 2.4158 1.3134 1.3134 1.4810 1.3619 1.8570 1.4200 1.5769 8.8282 14.4388 21.7917 5.4849 5.4850 5.6615 5.6619 6.1553 6.1554 6.1979 6.1980 6.2828 6.2830 7.8758 7.9283</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0000 1.6628 3.5768 0.0000 0.9745 0.0200 0.0000 2.9609 18.3562 0.0000 2.7801 1.4334 2.8123 0.0001 0.4437 22.9240 1.1244 2.6007 1.1855 0.0000 9.2481 80.1218 45.4415 0.0000 18.3539 7.7952 151.0188 0.0001 8.2223 1.0257 3.5755 347.3529 5.7084 19.3136 551.7703 86.4442 702.8596 4.8225 158.2471 0.0000 10.6041 67.9956 39.7169 0.0000 0.0001 6.4936 47.6952 45.4985 38.5361 1394.3099 0.0157 25.1709 20.6659 1.4146 51.6040 46.1890 0.7456 14.1083 69.6354 544.6498 13.4282 25.5991 25.1831 14.1510 0.0023 12.5894 41.5437 15.9959 0.0006 90.9811 0.3943 46.4597</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a25"
                        x3="1.079266"
                        y3="-1.058951"
                        z3="0.000126"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.079309"
                        y3="-1.058933"
                        z3="-0.000461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.0852999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2O5/c1-3-13-6(11)8-5(10)9-7(12)14-4-2/h8-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:26OOO1O1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s6s7;s1s4s6;s2s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
