<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.44666"
                        y3="1.34599"
                        z3="-1.54689"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.65775"
                        y3="2.4665"
                        z3="0.3822"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.85393"
                        y3="0.42872"
                        z3="-2.31859"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.60306"
                        y3="-0.57776"
                        z3="0.1015"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.3547"
                        y3="-1.14889"
                        z3="1.86337"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.88697"
                        y3="-0.47858"
                        z3="-0.25076"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.59751"
                        y3="-3.8898"
                        z3="1.33312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.72833"
                        y3="0.94944"
                        z3="0.07404"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57094"
                        y3="1.61237"
                        z3="-0.69592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.77564"
                        y3="0.99283"
                        z3="-0.43556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7077"
                        y3="0.96899"
                        z3="-1.49069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12283"
                        y3="0.48361"
                        z3="0.82058"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03005"
                        y3="1.68048"
                        z3="-0.27825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.63923"
                        y3="-1.45778"
                        z3="0.71803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.97626"
                        y3="0.43617"
                        z3="-1.26778"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.39623"
                        y3="-0.05517"
                        z3="1.05204"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.31881"
                        y3="-0.07671"
                        z3="0.01138"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.77916"
                        y3="-2.90482"
                        z3="0.2458"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56656"
                        y3="1.05699"
                        z3="1.19294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.79583"
                        y3="1.60003"
                        z3="-1.78614"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.51851"
                        y3="2.6914"
                        z3="-0.41966"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.05116"
                        y3="-0.7010"
                        z3="-1.22997"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4654"
                        y3="1.35963"
                        z3="-2.47768"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39781"
                        y3="0.48146"
                        z3="1.63998"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.64965"
                        y3="-0.44865"
                        z3="2.03392"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.03076"
                        y3="-3.11907"
                        z3="-0.55478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.78056"
                        y3="-3.06905"
                        z3="-0.2185"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.29812"
                        y3="1.79446"
                        z3="-1.80324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.73115"
                        y3="0.03357"
                        z3="-2.04493"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.2863"
                        y3="-3.73641"
                        z3="2.06828"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.68327"
                        y3="-3.77133"
                        z3="1.76767"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.7993"
                        y3="-0.90352"
                        z3="1.01319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</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/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/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-1660.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=000216196.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">000216196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 28 13 15 29 17 32 14 8 14 22 18 30 31 9 13 19 10 20 21 11 12 15 23 16 24 18 17 17 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3766 0.9959 1.2033 1.3691 1.0003 1.3815 0.9878 1.2199 1.4731 1.3996 1.0175 1.4783 1.019 1.0192 1.5401 1.5339 1.1356 1.505 1.1132 1.1151 1.4081 1.3992 1.3939 1.0888 1.4019 1.0941 1.5286 1.4201 1.3909 1.0877 1.1167 1.1159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">13 15 17 8 8 14 18 18 30 6 6 6 9 9 13 8 8 8 10 10 20 9 9 11 10 10 15 10 10 16 1 1 2 5 5 6 3 3 11 12 12 17 4 4 15 7 7 7 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">28 29 32 14 22 22 30 31 31 9 13 19 13 19 19 10 20 21 20 21 21 11 12 12 15 23 23 16 24 24 2 8 8 6 18 18 11 17 17 17 25 25 15 16 16 14 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">112.7406 110.7539 111.3764 120.4352 116.1995 122.8055 110.3201 110.2662 106.3338 112.8292 108.6609 108.9286 108.5288 110.1676 107.5794 114.1252 109.4524 109.148 110.2192 108.266 105.2395 118.0095 121.8141 120.1538 119.2803 121.7293 118.99 120.8961 120.573 118.5221 120.442 110.6519 128.8959 120.933 123.4425 115.6126 117.5651 122.326 120.1087 119.0064 119.9797 121.0139 114.4559 124.9894 120.5544 113.0962 108.4886 108.5555 109.9845 110.4874 105.9558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">28 28 29 29 32 32 14 14 14 22 22 22 8 8 22 22 30 30 30 31 31 31 6 6 6 13 13 13 19 19 19 6 6 9 9 19 19 8 8 20 20 21 21 9 9 12 12 9 9 11 11 10 10 23 23 10 10 24 24 5 5 5 6 6 6 3 3 11 11 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 13 15 15 17 17 8 8 8 8 8 8 14 14 14 14 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">2 8 11 17 15 16 9 13 19 9 13 19 5 18 5 18 14 26 27 14 26 27 10 20 21 10 20 21 10 20 21 1 2 1 2 1 2 11 12 11 12 11 12 15 23 15 23 16 24 16 24 3 17 3 17 17 25 17 25 7 26 27 7 26 27 4 16 4 16 4 15 4 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-1.8639 179.1944 179.4954 -0.6624 178.7566 -1.4424 113.5624 -126.0339 -9.1088 -58.095 62.3087 179.2339 3.7485 -177.4667 174.8382 -6.377 59.352 -178.3473 -63.6395 -57.8043 64.4964 179.2042 -59.7977 64.2434 178.9344 179.7229 -56.2359 58.4551 62.1782 -173.7807 -59.0897 -48.7783 132.394 74.2526 -104.5751 -166.5636 14.6087 146.6234 -35.1038 22.995 -158.7322 -91.6215 86.6513 178.1769 -1.5975 -0.1257 -179.9001 -178.1775 2.9217 0.059 -178.8418 179.9034 0.0575 -0.316 179.8381 0.0772 -179.8875 179.0001 -0.9646 2.7253 -118.7362 124.6395 -176.0256 62.5129 -54.1113 0.0517 -179.759 179.89 0.0793 -179.9353 -0.1457 0.029 179.8186</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8298 LenP2D= 27061.</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= 208 RedAO= T EigKep= 4.63D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 18 out of a maximum of 166</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="90">0.00057 0.00102 0.00432 0.00436 0.00666 0.00825 0.01088 0.01570 0.01824 0.01924 0.01953 0.02001 0.02024 0.02028 0.02059 0.02087 0.02100 0.02127 0.02133 0.02195 0.02644 0.03352 0.03814 0.04084 0.04693 0.04822 0.05366 0.05755 0.06302 0.06349 0.09419 0.10062 0.12824 0.13472 0.14632 0.15573 0.15961 0.15997 0.16010 0.16037 0.16071 0.16165 0.17062 0.17719 0.18414 0.21939 0.22015 0.22431 0.22688 0.23655 0.24167 0.24455 0.24746 0.24983 0.25127 0.25447 0.26807 0.27411 0.29364 0.30060 0.30126 0.31042 0.31957 0.32076 0.32172 0.32263 0.33836 0.34625 0.34951 0.35070 0.35171 0.37649 0.40720 0.41594 0.43543 0.43930 0.44324 0.44497 0.44766 0.45746 0.46164 0.47328 0.48170 0.48352 0.49159 0.49798 0.50066 0.51250 0.81490 0.98536</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.95702503D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00121581 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.65368 1.88098 2.35733 2.64359 1.87762 2.67591 1.86435 2.39914 2.76304 2.61812 1.93097 2.76718 1.93986 1.94056 2.95691 2.89054 2.08827 2.88151 2.09277 2.09441 2.68096 2.67828 2.65695 2.06983 2.67340 2.06787 2.93241 2.68259 2.65599 2.07342 2.09406 2.09246 1.90830 1.89669 1.95349 2.13378 2.05706 2.08816 1.96781 1.95258 1.91390 1.98483 1.96776 1.85496 1.87558 1.90998 1.86696 2.00480 1.89942 1.86264 1.90992 1.92184 1.85932 2.06978 2.13498 2.07723 2.10646 2.11503 2.06168 2.10428 2.10885 2.06971 2.13549 1.95694 2.18909 2.14296 2.13313 2.00669 2.09591 2.09882 2.08845 2.08983 2.09138 2.10197 1.98918 2.19391 2.10007 2.00276 1.90127 1.90855 1.87324 1.91494 1.85726 -0.01655 -3.09937 3.13823 -0.00625 3.13797 -0.01057 2.05151 -2.09087 -0.05093 -1.18875 0.95206 2.99199 -0.01289 -3.12449 -3.05411 0.11748 1.18549 -2.99764 -0.97447 -0.98140 1.11866 -3.14136 -0.97880 1.16889 -3.11408 3.11370 -1.02180 0.97841 1.09239 -3.04310 -1.04289 -0.39608 2.80643 1.80476 -1.27591 -2.42889 0.77363 2.53872 -0.65599 0.39666 -2.79805 -1.64146 1.44702 3.08092 -0.05653 -0.00935 3.13639 -3.08081 0.08928 0.00745 -3.10564 -3.14129 0.00318 -0.00371 3.14076 0.00061 -3.13520 3.11433 -0.02148 0.30911 -1.80636 2.46567 -2.86229 1.30542 -0.70573 0.00138 -3.13367 3.14009 0.00504 -3.14115 -0.00691 -0.00538 3.12886</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">-0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00018 -0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00008 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00006 -0.00004 0.00017 -0.00025 -0.00001 -0.00001 -0.00008 -0.00006 -0.00003 -0.00007 -0.00011 0.00028 0.00034 0.00028 0.00038 0.00043 0.00038 -0.00017 -0.00040 -0.00027 -0.00050 -0.00126 -0.00095 -0.00095 -0.00137 -0.00106 -0.00106 0.00007 0.00006 0.00006 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00015 0.00007 0.00017 0.00010 0.00019 0.00012 0.00002 0.00005 0.00001 0.00004 0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00262 -0.00287 -0.00282 -0.00239 -0.00263 -0.00259 -0.00006 -0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00010 0.00003 0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 0.00003 -0.00007 -0.00014 -0.00009 -0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00010 0.00000 -0.00008 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00000 0.00000 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00031 0.00032 0.00010 0.00010 0.00015 -0.00032 -0.00032 -0.00028 -0.00004 -0.00020 0.00039 0.00023 0.00002 0.00000 0.00001 0.00031 0.00029 0.00029 0.00029 0.00028 0.00024 0.00032 0.00032 0.00028 0.00026 0.00025 0.00021 -0.00031 -0.00035 -0.00036 -0.00039 -0.00034 -0.00037 -0.00017 -0.00012 -0.00014 -0.00009 -0.00015 -0.00010 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00016 -0.00013 -0.00018 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00000 -0.00003 -0.00003 0.00003 -0.00010 0.00004 -0.00010 -0.00006 0.00000 -0.00002 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00004 0.00020 -0.00020 0.00000 0.00001 -0.00009 -0.00006 0.00001 0.00025 0.00021 0.00039 0.00044 0.00043 0.00006 0.00011 0.00010 -0.00021 -0.00061 0.00012 -0.00027 -0.00124 -0.00095 -0.00094 -0.00106 -0.00077 -0.00077 0.00035 0.00033 0.00030 0.00034 0.00032 0.00029 0.00030 0.00028 0.00025 -0.00017 -0.00027 -0.00019 -0.00029 -0.00014 -0.00025 -0.00015 -0.00008 -0.00012 -0.00005 -0.00011 -0.00004 0.00005 0.00007 -0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00002 0.00005 -0.00002 0.00004 -0.00003 -0.00005 -0.00003 -0.00002 0.00000 -0.00278 -0.00299 -0.00300 -0.00239 -0.00260 -0.00260 -0.00008 -0.00005 -0.00001 0.00002 0.00005 0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.65369 1.88098 2.35732 2.64358 1.87761 2.67592 1.86436 2.39913 2.76306 2.61813 1.93097 2.76723 1.93988 1.94059 2.95690 2.89052 2.08827 2.88149 2.09278 2.09442 2.68097 2.67828 2.65694 2.06983 2.67340 2.06788 2.93241 2.68259 2.65599 2.07341 2.09405 2.09245 1.90829 1.89662 1.95349 2.13374 2.05703 2.08819 1.96771 1.95263 1.91379 1.98478 1.96776 1.85494 1.87565 1.90998 1.86696 2.00478 1.89941 1.86266 1.90992 1.92187 1.85929 2.06976 2.13500 2.07723 2.10645 2.11502 2.06171 2.10429 2.10885 2.06970 2.13546 1.95692 2.18915 2.14295 2.13313 2.00671 2.09589 2.09883 2.08846 2.08981 2.09138 2.10197 1.98920 2.19390 2.10007 2.00276 1.90132 1.90851 1.87344 1.91474 1.85726 -0.01653 -3.09947 3.13817 -0.00625 3.13822 -0.01036 2.05190 -2.09043 -0.05050 -1.18869 0.95217 2.99210 -0.01310 -3.12510 -3.05399 0.11720 1.18425 -2.99858 -0.97541 -0.98246 1.11789 3.14106 -0.97845 1.16923 -3.11378 3.11404 -1.02148 0.97871 1.09269 -3.04283 -1.04265 -0.39625 2.80616 1.80458 -1.27620 -2.42904 0.77337 2.53857 -0.65607 0.39653 -2.79810 -1.64157 1.44698 3.08097 -0.05646 -0.00936 3.13639 -3.08083 0.08923 0.00750 -3.10562 -3.14124 0.00317 -0.00368 3.14072 0.00056 -3.13522 3.11431 -0.02147 0.30633 -1.80936 2.46267 -2.86468 1.30282 -0.70833 0.00130 -3.13372 3.14008 0.00506 -3.14109 -0.00690 -0.00535 3.12885</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">0.000045 0.000008 0.006867 0.001216</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.076479e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 28 13 15 29 17 32 14 8 14 22 18 30 31 9 13 19 10 20 21 11 12 15 23 16 24 18 17 17 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4043 0.9954 1.2474 1.3989 0.9936 1.416 0.9866 1.2696 1.4621 1.3854 1.0218 1.4643 1.0265 1.0269 1.5647 1.5296 1.1051 1.5248 1.1074 1.1083 1.4187 1.4173 1.406 1.0953 1.4147 1.0943 1.5518 1.4196 1.4055 1.0972 1.1081 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">13 15 17 8 8 14 18 18 30 6 6 6 9 9 13 8 8 8 10 10 20 9 9 11 10 10 15 10 10 16 1 1 2 5 5 6 3 3 11 12 12 17 4 4 15 7 7 7 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">28 29 32 14 22 22 30 31 31 9 13 19 13 19 19 10 20 21 20 21 21 11 12 12 15 23 23 16 24 24 2 8 8 6 18 18 11 17 17 17 25 25 15 16 16 14 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.3374 108.6726 111.9266 122.2563 117.8609 119.6428 112.7472 111.8747 109.6582 113.7225 112.7444 106.2813 107.4628 109.4336 106.9688 114.8664 108.8288 106.7214 109.4305 110.1131 106.5312 118.5895 122.3255 119.0164 120.6915 121.1824 118.1257 120.5665 120.8283 118.5857 122.3547 112.1245 125.4258 122.7824 122.2195 114.9748 120.0869 120.2535 119.6594 119.7383 119.8271 120.4337 113.9716 125.7021 120.3252 114.7497 108.9349 109.3517 107.3288 109.718 106.4132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">28 28 29 29 32 32 14 14 14 22 22 22 8 8 22 22 30 30 30 31 31 31 6 6 6 13 13 13 19 19 19 6 6 9 9 19 19 8 8 20 20 21 21 9 9 12 12 9 9 11 11 10 10 23 23 10 10 24 24 5 5 5 6 6 6 3 3 11 11 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 13 15 15 17 17 8 8 8 8 8 8 14 14 14 14 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">2 8 11 17 15 16 9 13 19 9 13 19 5 18 5 18 14 26 27 14 26 27 10 20 21 10 20 21 10 20 21 1 2 1 2 1 2 11 12 11 12 11 12 15 23 15 23 16 24 16 24 3 17 3 17 17 25 17 25 7 26 27 7 26 27 4 16 4 16 4 15 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.948 -177.581 179.8076 -0.3583 179.7926 -0.6056 117.5428 -119.7979 -2.9181 -68.1104 54.5489 171.4287 -0.7386 -179.02 -174.9877 6.7308 67.9238 -171.752 -55.8331 -56.23 64.0942 180.0132 -56.0811 66.9726 -178.4238 178.4017 -58.5446 56.059 62.5893 -174.3571 -59.7534 -22.694 160.7967 103.4053 -73.104 -139.1652 44.3255 145.4578 -37.5854 22.7268 -160.3163 -94.0488 82.908 176.5239 -3.2387 -0.5355 179.7019 -176.5176 5.1154 0.4267 -177.9403 -179.9825 0.1824 -0.2128 179.9521 0.0347 -179.6336 178.4378 -1.2305 17.7108 -103.4969 141.2725 -163.9971 74.7952 -40.4354 0.0793 -179.5461 179.9141 0.2887 -179.9744 -0.3959 -0.3081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.446664"
                                 y3="1.345992"
                                 z3="-1.546892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.657753"
                                 y3="2.4665"
                                 z3="0.3822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.853929"
                                 y3="0.428721"
                                 z3="-2.318585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.603059"
                                 y3="-0.577756"
                                 z3="0.1015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.354697"
                                 y3="-1.148891"
                                 z3="1.863372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.886972"
                                 y3="-0.478577"
                                 z3="-0.250763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.597507"
                                 y3="-3.889803"
                                 z3="1.333117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.728327"
                                 y3="0.949444"
                                 z3="0.074039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.57094"
                                 y3="1.612367"
                                 z3="-0.695919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.775638"
                                 y3="0.992829"
                                 z3="-0.435556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.707701"
                                 y3="0.968985"
                                 z3="-1.490692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.122832"
                                 y3="0.483606"
                                 z3="0.820578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.030048"
                                 y3="1.680478"
                                 z3="-0.278251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.639233"
                                 y3="-1.457775"
                                 z3="0.718026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.976263"
                                 y3="0.436174"
                                 z3="-1.267784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.396225"
                                 y3="-0.055168"
                                 z3="1.052044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.318807"
                                 y3="-0.076713"
                                 z3="0.011376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.779163"
                                 y3="-2.90482"
                                 z3="0.2458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.566562"
                                 y3="1.056987"
                                 z3="1.192937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.795825"
                                 y3="1.600025"
                                 z3="-1.786137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.51851"
                                 y3="2.691401"
                                 z3="-0.41966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.05116"
                                 y3="-0.701002"
                                 z3="-1.229967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.465401"
                                 y3="1.359632"
                                 z3="-2.477681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.397813"
                                 y3="0.48146"
                                 z3="1.639983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.64965"
                                 y3="-0.44865"
                                 z3="2.033917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.030756"
                                 y3="-3.11907"
                                 z3="-0.554775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.780559"
                                 y3="-3.069053"
                                 z3="-0.218499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.298125"
                                 y3="1.794462"
                                 z3="-1.803241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.731151"
                                 y3="0.033573"
                                 z3="-2.044928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.286298"
                                 y3="-3.736409"
                                 z3="2.068278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.683274"
                                 y3="-3.771331"
                                 z3="1.76767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.799302"
                                 y3="-0.90352"
                                 z3="1.013194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                               id="mol.l202.orient"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.832998"
                                 y3="1.008581"
                                 z3="-0.456648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.777556"
                                 y3="1.004893"
                                 z3="-1.515193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.219287"
                                 y3="0.506464"
                                 z3="0.811166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.002457"
                                 y3="1.675067"
                                 z3="-0.296495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.675714"
                                 y3="-1.48142"
                                 z3="0.743807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.082108"
                                 y3="0.521801"
                                 z3="-1.311246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.52968"
                                 y3="0.016881"
                                 z3="1.02225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.456998"
                                 y3="0.028988"
                                 z3="-0.033845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.795261"
                                 y3="-2.948306"
                                 z3="0.251938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.569685"
                                 y3="1.000671"
                                 z3="1.13174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.754858"
                                 y3="1.610699"
                                 z3="-1.79502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.553394"
                                 y3="2.678711"
                                 z3="-0.390721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.101059"
                                 y3="-0.801214"
                                 z3="-1.18502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.515536"
                                 y3="1.379945"
                                 z3="-2.510371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.504912"
                                 y3="0.464264"
                                 z3="1.639005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.813943"
                                 y3="-0.374644"
                                 z3="2.007015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.85816"
                                 y3="-3.193344"
                                 z3="-0.286339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.612654"
                                 y3="-3.027854"
                                 z3="-0.490767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.589981"
                                 y3="1.546951"
                                 z3="-1.45915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.864105"
                                 y3="0.153078"
                                 z3="-2.034274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.92436"
                                 y3="-3.845225"
                                 z3="1.762288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.267266"
                                 y3="-3.894996"
                                 z3="2.025156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.024403"
                                 y3="-0.760558"
                                 z3="0.936554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.324437 0.000000 7.887466 8.060139 0.000000 8.795542 8.725872 2.701045 0.000000 4.537523 4.771307 7.146396 6.554848 0.000000 2.675457 3.658065 6.289782 6.626721 2.331529 0.000000 5.833875 6.959986 8.337880 7.757912 2.876822 3.757370 0.000000 2.435076 2.471412 6.221082 6.652555 2.858260 1.462139 5.018586 0.000000 3.348346 3.128871 4.959870 5.764433 3.969561 2.535166 6.087198 1.564729 0.000000 4.688563 4.554189 3.731479 4.243542 3.969496 3.073488 5.969362 2.603860 1.524831 0.000000 5.573694 5.645037 2.430200 3.683490 5.208185 4.113711 6.835105 3.830151 2.531447 1.418704 0.000000 5.435143 5.121139 4.222918 3.776537 3.344823 3.380857 5.512122 3.066368 2.577795 1.417284 2.443776 0.000000 1.404265 1.247447 7.394674 8.083332 3.971106 2.491365 5.921201 1.529607 2.494902 3.896225 4.978242 4.518370 0.000000 3.814636 4.622504 6.777475 6.594223 1.269572 1.385449 2.540643 2.493914 3.604437 3.732939 4.817666 3.512442 3.578531 0.000000 6.888278 6.940923 1.398927 2.377748 5.824336 5.128972 7.255345 5.004959 3.834092 2.454748 1.405996 2.823999 6.275482 5.556348 0.000000 6.783490 6.528913 3.727686 2.510660 4.239874 4.566143 6.022969 4.453227 3.871977 2.459541 2.824973 1.414701 5.923953 4.473005 2.450577 0.000000 7.409836 7.315174 2.444017 1.416032 5.411682 5.314435 6.882794 5.253139 4.355639 2.832621 2.442807 2.439135 6.671066 5.406552 1.419564 1.405490 0.000000 4.666073 5.946223 7.247578 7.059213 2.473974 2.478489 1.464331 3.865713 4.830349 4.802791 5.613872 4.619055 4.809748 1.551767 6.186592 5.300079 6.044186 0.000000 3.249479 2.691632 6.595937 6.614775 2.345970 2.065183 4.958620 1.105063 2.195484 2.880265 4.267352 2.850504 2.132487 2.514460 5.276047 4.217182 5.250743 4.052080 0.000000 3.145084 3.421721 4.913791 6.189972 4.728784 2.845141 6.479444 2.189371 1.107449 2.162191 2.618860 3.450911 2.702115 4.105462 4.017716 4.611448 4.831488 5.104607 3.098709 0.000000 3.744811 2.811125 5.412906 6.200379 4.608732 3.445162 6.982720 2.162098 1.108315 2.171581 3.082115 3.050506 2.648413 4.455720 4.326257 4.311284 4.819920 5.798152 2.483254 1.775750 0.000000 2.467242 4.025320 6.357057 7.013603 3.234803 1.021826 4.008941 2.139720 2.916143 3.523433 4.291235 4.088946 2.781000 2.089012 5.350843 5.194716 5.736414 2.601608 2.982704 2.828725 3.890508 0.000000 5.468020 5.688234 2.635001 4.529051 5.932908 4.462241 7.434397 4.147743 2.745796 2.195802 1.095308 3.447222 5.039902 5.381557 2.151385 3.919929 3.424550 6.109459 4.788258 2.391582 3.234220 4.426485 0.000000 5.198258 4.716913 5.316651 4.666149 2.563155 3.152119 5.076166 2.776456 2.816845 2.189905 3.443961 1.094272 4.184955 3.056501 3.917810 2.163383 3.420922 4.342855 2.202046 3.833257 3.184898 4.045695 4.367741 0.000000 7.485855 7.145600 4.618241 2.795076 4.318230 5.157481 6.032528 5.107333 4.754324 3.450665 3.922138 2.179297 6.583159 4.793502 3.447663 1.097205 2.177509 5.563164 4.676943 5.579731 5.139170 5.876078 5.017093 2.484114 0.000000 5.202252 6.490522 6.463213 6.301681 3.057783 2.843323 2.103639 4.206729 4.838995 4.532681 5.107081 4.382794 5.319731 2.158768 5.511664 4.847207 5.391453 1.108127 4.484081 5.036430 5.880885 2.841604 5.612105 4.352358 5.166128 0.000000 4.260015 5.904368 7.739511 7.868503 3.280034 2.640584 2.108294 4.073263 5.089854 5.307212 6.048673 5.373100 4.723045 2.189404 6.760440 6.164677 6.811295 1.107281 4.466467 5.164171 6.067573 2.387811 6.367845 5.142961 6.536543 1.774100 0.000000 0.995371 2.404233 8.701237 9.706793 5.400272 3.660277 6.664678 3.299262 4.117218 5.541079 6.390814 6.323333 1.971905 4.745208 7.741689 7.693376 8.312014 5.562878 4.016630 3.850330 4.326252 3.432748 6.197604 6.060422 8.397911 6.145923 5.077049 0.000000 8.730638 8.864482 0.993592 2.151748 7.568526 6.957499 8.666915 6.945812 5.756043 4.412551 3.243735 4.637468 8.198727 7.290991 1.958121 3.848432 2.448890 7.693667 7.220506 5.809875 6.199144 7.081343 3.597886 5.708974 4.562200 6.855518 8.270591 9.573577 0.000000 5.763491 6.850843 9.171350 8.616706 3.053459 4.035572 1.026530 5.199280 6.450677 6.526933 7.508232 6.083720 5.892225 2.860769 8.037113 6.723844 7.678370 2.088177 5.071040 6.865005 7.267645 4.316301 8.079028 5.508794 6.710659 2.981779 2.416923 6.498271 9.542563 0.000000 6.400269 7.248668 8.159370 7.261421 2.708941 4.104208 1.026902 5.219245 6.194928 5.883496 6.768598 5.198996 6.279056 2.762976 7.039653 5.543049 6.477330 2.078293 4.985700 6.720787 7.039864 4.535628 7.492662 4.721533 5.389756 2.450039 2.981924 7.266059 8.394020 1.678552 0.000000 9.247478 9.098292 3.685976 0.986572 6.544394 6.954199 7.723074 7.006945 6.272719 4.758019 4.435075 4.012477 8.478394 6.741540 3.235670 2.614459 2.005446 7.194634 6.828032 6.817933 6.685959 7.434712 5.364251 4.734915 2.486151 6.482165 8.093363 10.173513 3.112273 8.566203 7.113005 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5140237 0.2397287 0.1864125</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= 202 203 203 203 203 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8227 LenP2D= 26727.</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= 208 RedAO= T EigKep= 5.01D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32.</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">-911.666798953941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.570468569413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.096330384527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.923510277283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353041707870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.940024720984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016514443701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.072961265867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132936544884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.077546678366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004585412498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078542119177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000995440811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078665949083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123829906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078686376564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020427482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742409629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056033065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742135471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000274158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742762494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742814644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742849844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742852216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742852392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742852420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.078742852435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-912.078742852</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.086650323126e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.789260320321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.641590883478e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   939524096 MDV=   703135479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135479 LenY=   703091774</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=  21736 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">3.93172248e-01 -1.85112371e-01 -4.61451457e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002533823 -0.013218178 -0.028959447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030505695 0.045921055 0.046679969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026409351 -0.005652410 -0.013063821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022925924 -0.009407524 0.003589335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015308291 0.010344750 0.066358455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007434029 0.001555560 0.008770157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001553682 0.002280025 -0.009130990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007969672 0.003819809 0.012515883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068611 0.012113538 -0.007127933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298889 0.001254569 -0.007666102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002336171 -0.000712245 0.005363523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005848930 0.000204851 0.012355213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029024198 -0.031711030 -0.019630489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018146292 0.001047607 -0.063166834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007641480 0.000560425 0.008499825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163341 0.000739362 0.002050374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008409271 0.006294546 -0.010128089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854055 -0.016423012 -0.005813755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005296092 -0.005175336 -0.019679702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262031 -0.001351967 0.004062964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003850562 -0.002389600 0.000742795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002246036 -0.003862951 -0.002741413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000491177 0.000877804 -0.003538458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924830 -0.000457541 -0.000445157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002056871 -0.002553303 0.005521212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003461762 0.002488656 0.003962663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753873 0.002582780 0.002279519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002801773 0.000589191 0.003953512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006382999 0.002531324 -0.001026032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008808249 -0.000894420 0.005521730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010046930 -0.001147975 0.001823589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918692 -0.000248361 -0.001932494</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066358455</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015002867</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093110624968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093663191098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552566130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093663280435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093685635434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022354998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093682186977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003448456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686413252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004226275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686395906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686466579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686469190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686469761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686469876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093686469825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-912.093686470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.079461257527e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.748186103888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.621463222254e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   939524096 MDV=   703135479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135479 LenY=   703091774</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.079461257527D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4332.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T21:47:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.438300 -0.179065 -0.431045 -0.470101 -0.256777 -0.389657 -0.502526 -0.159361 -0.592044 0.610577 -0.567279 -0.388227 0.144411 0.240818 0.173321 -0.409457 0.135829 -0.539975 0.285221 0.232178 0.243210 0.315413 0.263633 0.268189 0.232733 0.243648 0.238394 0.389621 0.382561 0.274640 0.276119 0.373300</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.23985930e-02 -3.70523951e-01 -3.48374493e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1078 -0.9418 -0.8855</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2972</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.4856 -120.0245 -105.7791</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4690 20.0263 -3.8277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.2774 -16.2614 -2.0160 -4.4690 20.0263 -3.8277</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.4339 24.8691 38.0195 28.4030 -39.7845 22.3489 -9.4850 -8.0111 4.9094 13.2419</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3657.4702 -2344.2174 -916.1435 -209.7647 510.5618 -101.6353 258.1272 329.9812 263.0380 -1134.2892 -818.5688 -401.0856 -8.4602 115.7941 -58.5008</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">-912.0936865</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.063E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.15E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.5888305,-12.0899821,-1.4988484,-3.3226273,14.8890627,-2.8458143</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0423986 -0.370524 -0.3483745</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="-3.78940448"
                        y3="0.99700453"
                        z3="-1.24143248">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007399 0.000000766 -0.000001081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008198 -0.000014526 -0.000004139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005946 0.000008346 -0.000010548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005741 0.000003815 0.000000996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019272 -0.000015183 0.000007577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012893 -0.000010027 -0.000001973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013135 -0.000040655 0.000010592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025574 0.000019013 -0.000004187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018499 -0.000010548 0.000006076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008918 0.000003066 0.000006805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008043 -0.000002056 -0.000014640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004767 -0.000000384 -0.000006264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023273 0.000013657 0.000017517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023218 -0.000007518 -0.000032434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000343 -0.000011378 0.000008617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004520 -0.000000393 0.000009077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006173 0.000004516 -0.000006560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001644 0.000048889 -0.000023419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003109 -0.000001242 0.000003811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002143 0.000005286 0.000002294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002071 0.000002862 0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006509 0.000008017 0.000001926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003703 0.000002831 0.000004819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003221 -0.000004496 -0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000774 -0.000001243 -0.000004257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000942 -0.000001660 -0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002247 -0.000002460 0.000006093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000238 0.000001485 0.000003878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006033 0.000001171 0.000006831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009160 0.000004964 0.000005688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000018050 0.000004655 0.000011684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001290 -0.000009568 -0.000000447</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.31042354"
                        y3="2.80063181"
                        z3="0.1443932"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.0034635"
                        y3="0.5243788"
                        z3="-2.36390594"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.79531405"
                        y3="-0.42832708"
                        z3="0.03629545"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.42597089"
                        y3="-1.19163425"
                        z3="1.95437068"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.82491484"
                        y3="-0.51978201"
                        z3="-0.24232792"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.00586072"
                        y3="-3.93540691"
                        z3="1.31285541"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7210412"
                        y3="0.91092169"
                        z3="0.04077639"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54243885"
                        y3="1.61688141"
                        z3="-0.70815141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.83299803"
                        y3="1.00858109"
                        z3="-0.45664841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.77755646"
                        y3="1.00489281"
                        z3="-1.51519272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21928671"
                        y3="0.50646394"
                        z3="0.81116556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00245746"
                        y3="1.67506654"
                        z3="-0.29649519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.67571399"
                        y3="-1.48142004"
                        z3="0.74380655"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.08210764"
                        y3="0.52180068"
                        z3="-1.31124635"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.52968001"
                        y3="0.01688095"
                        z3="1.02225025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45699804"
                        y3="0.02898833"
                        z3="-0.03384494"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.79526147"
                        y3="-2.94830603"
                        z3="0.25193831"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56968525"
                        y3="1.00067065"
                        z3="1.1317397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.75485781"
                        y3="1.61069945"
                        z3="-1.79501964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.55339412"
                        y3="2.67871053"
                        z3="-0.39072108"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.10105936"
                        y3="-0.80121437"
                        z3="-1.18502028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.51553589"
                        y3="1.37994475"
                        z3="-2.51037124"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.50491215"
                        y3="0.46426448"
                        z3="1.63900546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.81394286"
                        y3="-0.37464428"
                        z3="2.00701465"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85815968"
                        y3="-3.19334439"
                        z3="-0.28633948"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.61265443"
                        y3="-3.02785431"
                        z3="-0.49076724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.58998076"
                        y3="1.54695075"
                        z3="-1.45915044"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.86410486"
                        y3="0.15307801"
                        z3="-2.03427379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.9243602"
                        y3="-3.84522534"
                        z3="1.76228826"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.26726586"
                        y3="-3.89499589"
                        z3="2.02515567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.02440274"
                        y3="-0.76055831"
                        z3="0.93655402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O5)]</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="-3.7894"
                        y3="0.99701"
                        z3="-1.24143"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.31042"
                        y3="2.80063"
                        z3="0.14439"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.00346"
                        y3="0.52438"
                        z3="-2.36391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.79531"
                        y3="-0.42833"
                        z3="0.0363"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.42597"
                        y3="-1.19163"
                        z3="1.95437"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.82492"
                        y3="-0.51978"
                        z3="-0.24233"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.00586"
                        y3="-3.93541"
                        z3="1.31286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.72104"
                        y3="0.91092"
                        z3="0.04078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54244"
                        y3="1.61688"
                        z3="-0.70815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8330"
                        y3="1.00858"
                        z3="-0.45665"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.77756"
                        y3="1.00489"
                        z3="-1.51519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21929"
                        y3="0.50646"
                        z3="0.81117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00246"
                        y3="1.67507"
                        z3="-0.2965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.67571"
                        y3="-1.48142"
                        z3="0.74381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.08211"
                        y3="0.5218"
                        z3="-1.31125"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.52968"
                        y3="0.01688"
                        z3="1.02225"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4570"
                        y3="0.02899"
                        z3="-0.03385"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.79526"
                        y3="-2.94831"
                        z3="0.25194"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56969"
                        y3="1.00067"
                        z3="1.13174"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.75486"
                        y3="1.6107"
                        z3="-1.79502"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.55339"
                        y3="2.67871"
                        z3="-0.39072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.10106"
                        y3="-0.80121"
                        z3="-1.18502"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.51554"
                        y3="1.37995"
                        z3="-2.51037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.50491"
                        y3="0.46426"
                        z3="1.63901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.81394"
                        y3="-0.37464"
                        z3="2.00701"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85816"
                        y3="-3.19334"
                        z3="-0.28634"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.61265"
                        y3="-3.02785"
                        z3="-0.49077"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.58998"
                        y3="1.54695"
                        z3="-1.45915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.86411"
                        y3="0.15308"
                        z3="-2.03427"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.92436"
                        y3="-3.84523"
                        z3="1.76229"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.26727"
                        y3="-3.8950"
                        z3="2.02516"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0244"
                        y3="-0.76056"
                        z3="0.93655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</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/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/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-24174.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=000216196-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">000216196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000290 0.000053 0.052877 0.013103</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.968704e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1306.6830683385</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-3.789404"
                                 y3="0.997005"
                                 z3="-1.241432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.310424"
                                 y3="2.800632"
                                 z3="0.144393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.003464"
                                 y3="0.524379"
                                 z3="-2.363906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.795314"
                                 y3="-0.428327"
                                 z3="0.036295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.425971"
                                 y3="-1.191634"
                                 z3="1.954371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.824915"
                                 y3="-0.519782"
                                 z3="-0.242328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.005861"
                                 y3="-3.935407"
                                 z3="1.312855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.721041"
                                 y3="0.910922"
                                 z3="0.040776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.542439"
                                 y3="1.616881"
                                 z3="-0.708151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.832998"
                                 y3="1.008581"
                                 z3="-0.456648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.777556"
                                 y3="1.004893"
                                 z3="-1.515193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.219287"
                                 y3="0.506464"
                                 z3="0.811166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.002457"
                                 y3="1.675067"
                                 z3="-0.296495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.675714"
                                 y3="-1.48142"
                                 z3="0.743807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.082108"
                                 y3="0.521801"
                                 z3="-1.311246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.52968"
                                 y3="0.016881"
                                 z3="1.02225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.456998"
                                 y3="0.028988"
                                 z3="-0.033845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.795261"
                                 y3="-2.948306"
                                 z3="0.251938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.569685"
                                 y3="1.000671"
                                 z3="1.13174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.754858"
                                 y3="1.610699"
                                 z3="-1.79502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.553394"
                                 y3="2.678711"
                                 z3="-0.390721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.101059"
                                 y3="-0.801214"
                                 z3="-1.18502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.515536"
                                 y3="1.379945"
                                 z3="-2.510371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.504912"
                                 y3="0.464264"
                                 z3="1.639005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.813943"
                                 y3="-0.374644"
                                 z3="2.007015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.85816"
                                 y3="-3.193344"
                                 z3="-0.286339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.612654"
                                 y3="-3.027854"
                                 z3="-0.490767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.589981"
                                 y3="1.546951"
                                 z3="-1.45915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.864105"
                                 y3="0.153078"
                                 z3="-2.034274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.92436"
                                 y3="-3.845225"
                                 z3="1.762288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.267266"
                                 y3="-3.894996"
                                 z3="2.025156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.024403"
                                 y3="-0.760558"
                                 z3="0.936554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.324436 0.000000 7.887466 8.060140 0.000000 8.795541 8.725872 2.701044 0.000000 4.537523 4.771307 7.146396 6.554849 0.000000 2.675457 3.658065 6.289783 6.626721 2.331529 0.000000 5.833875 6.959986 8.337880 7.757912 2.876822 3.757370 0.000000 2.435076 2.471412 6.221083 6.652555 2.858261 1.462139 5.018587 0.000000 3.348345 3.128872 4.959871 5.764433 3.969560 2.535166 6.087197 1.564728 0.000000 4.688563 4.554190 3.731480 4.243542 3.969496 3.073488 5.969362 2.603859 1.524831 0.000000 5.573693 5.645037 2.430200 3.683490 5.208185 4.113711 6.835105 3.830150 2.531447 1.418704 0.000000 5.435143 5.121140 4.222919 3.776537 3.344824 3.380857 5.512122 3.066368 2.577795 1.417284 2.443776 0.000000 1.404265 1.247446 7.394674 8.083331 3.971106 2.491365 5.921202 1.529607 2.494902 3.896225 4.978241 4.518370 0.000000 3.814636 4.622504 6.777475 6.594223 1.269572 1.385450 2.540643 2.493914 3.604437 3.732939 4.817666 3.512442 3.578531 0.000000 6.888278 6.940924 1.398927 2.377748 5.824336 5.128972 7.255345 5.004959 3.834092 2.454748 1.405997 2.823999 6.275482 5.556348 0.000000 6.783489 6.528914 3.727686 2.510660 4.239874 4.566143 6.022970 4.453227 3.871977 2.459540 2.824973 1.414701 5.923952 4.473005 2.450576 0.000000 7.409836 7.315175 2.444018 1.416032 5.411682 5.314435 6.882794 5.253138 4.355639 2.832621 2.442807 2.439135 6.671066 5.406552 1.419563 1.405490 0.000000 4.666073 5.946223 7.247578 7.059212 2.473974 2.478489 1.464331 3.865713 4.830348 4.802790 5.613872 4.619055 4.809748 1.551767 6.186592 5.300078 6.044185 0.000000 3.249479 2.691633 6.595937 6.614775 2.345970 2.065183 4.958621 1.105064 2.195484 2.880265 4.267352 2.850504 2.132487 2.514460 5.276047 4.217182 5.250743 4.052080 0.000000 3.145083 3.421722 4.913792 6.189972 4.728784 2.845140 6.479443 2.189371 1.107449 2.162192 2.618859 3.450911 2.702114 4.105462 4.017716 4.611448 4.831488 5.104606 3.098710 0.000000 3.744810 2.811125 5.412907 6.200379 4.608733 3.445162 6.982721 2.162098 1.108316 2.171581 3.082115 3.050506 2.648413 4.455721 4.326257 4.311284 4.819921 5.798152 2.483255 1.775751 0.000000 2.467242 4.025320 6.357057 7.013602 3.234803 1.021826 4.008941 2.139719 2.916142 3.523432 4.291234 4.088946 2.781000 2.089012 5.350843 5.194715 5.736413 2.601608 2.982704 2.828724 3.890508 0.000000 5.468020 5.688235 2.635001 4.529051 5.932908 4.462241 7.434397 4.147742 2.745796 2.195802 1.095307 3.447222 5.039901 5.381557 2.151386 3.919929 3.424550 6.109459 4.788258 2.391582 3.234220 4.426485 0.000000 5.198257 4.716913 5.316651 4.666149 2.563155 3.152119 5.076166 2.776456 2.816844 2.189905 3.443961 1.094271 4.184954 3.056501 3.917809 2.163382 3.420922 4.342854 2.202045 3.833257 3.184898 4.045694 4.367740 0.000000 7.485855 7.145601 4.618241 2.795076 4.318231 5.157481 6.032529 5.107334 4.754324 3.450665 3.922138 2.179297 6.583159 4.793503 3.447663 1.097205 2.177510 5.563164 4.676943 5.579731 5.139170 5.876078 5.017093 2.484114 0.000000 5.202251 6.490522 6.463214 6.301681 3.057782 2.843323 2.103639 4.206729 4.838995 4.532681 5.107081 4.382794 5.319731 2.158768 5.511665 4.847206 5.391453 1.108126 4.484080 5.036429 5.880885 2.841604 5.612105 4.352357 5.166128 0.000000 4.260015 5.904368 7.739511 7.868502 3.280034 2.640583 2.108294 4.073263 5.089854 5.307211 6.048673 5.373100 4.723045 2.189403 6.760440 6.164676 6.811295 1.107280 4.466467 5.164170 6.067573 2.387811 6.367845 5.142960 6.536543 1.774099 0.000000 0.995372 2.404232 8.701237 9.706794 5.400272 3.660277 6.664678 3.299262 4.117218 5.541079 6.390813 6.323333 1.971906 4.745208 7.741690 7.693376 8.312014 5.562879 4.016631 3.850330 4.326252 3.432748 6.197604 6.060422 8.397912 6.145923 5.077049 0.000000 8.730637 8.864483 0.993592 2.151748 7.568527 6.957500 8.666915 6.945812 5.756044 4.412552 3.243735 4.637468 8.198727 7.290991 1.958121 3.848432 2.448890 7.693666 7.220506 5.809875 6.199144 7.081343 3.597886 5.708974 4.562200 6.855518 8.270591 9.573578 0.000000 5.763491 6.850843 9.171350 8.616705 3.053459 4.035571 1.026530 5.199280 6.450676 6.526933 7.508232 6.083719 5.892225 2.860768 8.037113 6.723843 7.678369 2.088178 5.071040 6.865004 7.267645 4.316301 8.079028 5.508793 6.710659 2.981779 2.416922 6.498270 9.542562 0.000000 6.400270 7.248669 8.159371 7.261421 2.708941 4.104208 1.026902 5.219245 6.194928 5.883496 6.768598 5.198997 6.279057 2.762976 7.039654 5.543050 6.477330 2.078293 4.985700 6.720787 7.039865 4.535629 7.492663 4.721533 5.389756 2.450039 2.981924 7.266059 8.394021 1.678552 0.000000 9.247478 9.098293 3.685976 0.986573 6.544395 6.954200 7.723075 7.006945 6.272719 4.758019 4.435076 4.012477 8.478394 6.741540 3.235670 2.614459 2.005446 7.194634 6.828032 6.817933 6.685959 7.434712 5.364251 4.734916 2.486152 6.482165 8.093362 10.173513 3.112273 8.566203 7.113006 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O5</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="3.532389"
                                 y3="-1.751258"
                                 z3="-0.988717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.139393"
                                 y3="-2.786601"
                                 z3="1.054962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.302395"
                                 y3="-0.966485"
                                 z3="-1.449598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.721492"
                                 y3="0.946061"
                                 z3="0.411091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.729009"
                                 y3="1.767863"
                                 z3="1.236755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.801077"
                                 y3="0.233211"
                                 z3="-0.517006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.370489"
                                 y3="3.947168"
                                 z3="-0.528249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.656405"
                                 y3="-0.944315"
                                 z3="0.337602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.353321"
                                 y3="-1.765643"
                                 z3="0.062347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.942124"
                                 y3="-0.968955"
                                 z3="0.172903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.014781"
                                 y3="-1.293016"
                                 z3="-0.697219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.131903"
                                 y3="0.036956"
                                 z3="1.153117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.839036"
                                 y3="-1.907542"
                                 z3="0.222398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.834618"
                                 y3="1.51968"
                                 z3="-0.003836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.253128"
                                 y3="-0.636688"
                                 z3="-0.585151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.374746"
                                 y3="0.70266"
                                 z3="1.26955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.430886"
                                 y3="0.363428"
                                 z3="0.406479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.969623"
                                 y3="2.644686"
                                 z3="-1.064079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.64363"
                                 y3="-0.57229"
                                 z3="1.378082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.422482"
                                 y3="-2.21838"
                                 z3="-0.945963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.347081"
                                 y3="-2.605579"
                                 z3="0.785419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.967229"
                                 y3="0.082256"
                                 z3="-1.513868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.90555"
                                 y3="-2.060984"
                                 z3="-1.470517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.314623"
                                 y3="0.333929"
                                 z3="1.817415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.506446"
                                 y3="1.483736"
                                 z3="2.028783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.98534"
                                 y3="2.748385"
                                 z3="-1.562453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.68652"
                                 y3="2.334379"
                                 z3="-1.848833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.266348"
                                 y3="-2.421866"
                                 z3="-1.037231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.091074"
                                 y3="-0.407299"
                                 z3="-1.220426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.33331"
                                 y3="3.950636"
                                 z3="-0.172262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.729795"
                                 y3="4.272737"
                                 z3="0.205266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.812833"
                                 y3="1.633546"
                                 z3="1.112765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5140237 0.2397287 0.1864125</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= 9316 NPrTT= 48006 LenC2= 8227 LenP2D= 26727.</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= 208 RedAO= T EigKep= 5.01D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 201 201 202 202 203 MxSgAt= 32 MxSgA2= 32.</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">-911.683163008970</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.496551445943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.186611563027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.907578916923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.411027470980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.891408431793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016170485130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.043224721689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151816289896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.091991482728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048766761040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093306460685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001314977957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093671851010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365390325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093764090874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092239864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093767087555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002996681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093630914590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000136172965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631134296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631250310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631405522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631437573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631439330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631439515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.093631439543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-912.093631440</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.079464517136e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.748186664459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.621463512968e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   939524096 MDV=   703135135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135135 LenY=   703091430</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523564 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=240811796.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 2.82D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 1.04D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 3.19D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 2.76D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 3.53D-08 2.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 3.17D-12 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 8.19D-16 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 470 with 99 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 148.79 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">179.039 -19.235 144.963 5.908 17.500 122.356</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">293.251 -41.473 250.160 26.633 55.118 265.748</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">PT2080.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T21:56:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.83038 -18.81059 -18.78885 -18.78435 -18.74067 -14.03635 -13.97615 -10.05413 -10.00272 -9.97258 -9.97122 -9.96838 -9.93776 -9.92219 -9.92007 -9.91596 -9.90636 -9.90304 -1.03498 -0.99038 -0.96199 -0.95556 -0.95290 -0.85960 -0.80528 -0.78385 -0.73431 -0.68973 -0.67886 -0.63553 -0.62077 -0.57796 -0.57285 -0.54703 -0.54404 -0.50746 -0.49745 -0.47420 -0.45722 -0.44063 -0.43866 -0.43052 -0.42753 -0.40948 -0.40097 -0.39824 -0.38874 -0.38306 -0.37544 -0.36857 -0.36297 -0.35511 -0.34642 -0.33865 -0.32785 -0.32003 -0.31433 -0.31016 -0.30014 -0.29329 -0.28248 -0.25981 -0.22329 -0.21704 -0.21478 -0.18839 -0.18301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.06956 -0.03781 -0.02899 -0.02577 0.00810 0.01753 0.05769 0.06463 0.06652 0.09052 0.09561 0.10237 0.10565 0.11296 0.12151 0.13052 0.13619 0.13911 0.15437 0.15925 0.16618 0.17126 0.17721 0.18369 0.18872 0.19627 0.20223 0.21385 0.22213 0.23805 0.24054 0.24845 0.26079 0.27760 0.28283 0.29129 0.29988 0.31268 0.31740 0.32514 0.33106 0.33630 0.34431 0.35269 0.35612 0.36954 0.37515 0.38213 0.38643 0.39463 0.40172 0.40727 0.41297 0.42383 0.42855 0.45433 0.46084 0.47173 0.48609 0.49173 0.50311 0.50769 0.51327 0.52385 0.52574 0.55046 0.56340 0.56843 0.57186 0.59472 0.60793 0.62933 0.63823 0.64729 0.65710 0.66318 0.68924 0.69980 0.70820 0.72470 0.73657 0.74718 0.76053 0.78810 0.79143 0.79723 0.81510 0.83057 0.83736 0.84966 0.85902 0.87554 0.89677 0.91397 0.92423 0.93833 0.95341 0.96070 0.97691 0.99166 1.01130 1.01902 1.02892 1.04428 1.06322 1.07883 1.10333 1.12675 1.14983 1.15510 1.18015 1.23782 1.27790 1.33189 1.37893 1.40614 1.44073 1.52026 1.60724 1.68348 1.69718 1.72128 1.74720 22.27348 22.40697 22.43130 22.53031 22.57374 22.58644 22.60180 22.62789 22.66880 22.70842 22.78233 31.45512 31.50029 41.43647 41.49826 41.51974 41.52591 41.56536</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.428694 -0.215700 -0.439045 -0.486894 -0.295647 -0.368502 -0.520631 -0.145104 -0.568979 0.589096 -0.551428 -0.391985 0.154026 0.244343 0.179405 -0.372482 0.132679 -0.524855 0.290146 0.217996 0.258158 0.313711 0.255386 0.263980 0.227053 0.251980 0.222895 0.390059 0.384148 0.273315 0.287668 0.373902</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.038635 -0.215700 -0.054897 -0.112992 -0.295647 -0.054791 0.040352 0.145042 -0.092825 0.589096 -0.296042 -0.128005 0.154026 0.244343 0.179405 -0.145429 0.132679 -0.049980</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">-6.67517314e-02 2.01929099e-01 -4.63808345e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79038858e+02 -1.92347817e+01 1.44962837e+02 5.90824033e+00 1.75000103e+01 1.22356381e+02</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">-11.6009 -8.9213 -2.1198 0.0003 0.0004 0.0008 14.6858 25.1405 32.5392</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a22"
                        x3="-2.101059"
                        y3="-0.801214"
                        z3="-1.18502"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.515536"
                        y3="1.379945"
                        z3="-2.510371"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.504912"
                        y3="0.464264"
                        z3="1.639005"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.813943"
                        y3="-0.374644"
                        z3="2.007015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85816"
                        y3="-3.193344"
                        z3="-0.286339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.612654"
                        y3="-3.027854"
                        z3="-0.490767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.589981"
                        y3="1.546951"
                        z3="-1.45915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.864105"
                        y3="0.153078"
                        z3="-2.034274"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.92436"
                        y3="-3.845225"
                        z3="1.762288"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.267266"
                        y3="-3.894996"
                        z3="2.025156"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.024403"
                        y3="-0.760558"
                        z3="0.936554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O5/c12-5-10(16)13-7(11(17)18)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,13-15,17H,3,5,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,9,11,18,10,8,17,15,14,13,7,6,4,3,5,1,2/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:32OO1OOO1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s10;s10;s1s2s8;s5s6;s3s11;s12;s4s15s16;s7s14;s8;s9;s9;s6;s11;s12;s16;s18;s18;s1;s3;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
