<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114417</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-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.7118"
                        y3="3.1663"
                        z3="-0.0432"/>
                  <atom elementType="O" id="a2" x3="3.9348" y3="0.8036" z3="0.2959"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1499"
                        y3="0.9478"
                        z3="0.4807"/>
                  <atom elementType="N" id="a4" x3="1.6911" y3="0.1281" z3="0.4495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6224"
                        y3="-1.3911"
                        z3="-0.1635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2424"
                        y3="0.0167"
                        z3="-0.6533"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4898"
                        y3="-2.0369"
                        z3="0.6459"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0933"
                        y3="0.0172"
                        z3="-1.4073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2307"
                        y3="-0.7003"
                        z3="-0.6732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8149"
                        y3="-2.0735"
                        z3="-0.1490"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.9282"
                        y3="-1.3948"
                        z3="0.6335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4312"
                        y3="2.0535"
                        z3="0.2149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8111"
                        y3="0.4633"
                        z3="0.3692"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7879"
                        y3="-2.0142"
                        z3="-1.0538"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.0280"
                        y3="0.3441"
                        z3="-1.3526"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7676"
                        y3="-3.0620"
                        z3="0.9200"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3351"
                        y3="-1.4936"
                        z3="1.5863"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.3970"
                        y3="1.0406"
                        z3="-1.6609"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0655"
                        y3="-0.5009"
                        z3="-2.3630"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0412"
                        y3="-0.8593"
                        z3="-1.4021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6083"
                        y3="-2.5002"
                        z3="0.4765"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6852"
                        y3="-2.7535"
                        z3="-1.0008"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7372"
                        y3="-0.9352"
                        z3="0.0561"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2296"
                        y3="-2.4206"
                        z3="0.8718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8301"
                        y3="-0.8499"
                        z3="1.5782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/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-8180.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=000114417.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114417</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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 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="25">0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">12 13 6 12 9 13 6 7 11 14 8 15 10 16 17 9 18 19 10 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.1763 1.1764 1.4702 1.1715 1.4692 1.1718 1.5382 1.5346 1.5298 1.0992 1.5338 1.1015 1.5282 1.0969 1.097 1.5321 1.0972 1.0986 1.5275 1.1016 1.0967 1.0976 1.095 1.0954 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 9 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 10 10 16 6 6 6 9 9 18 4 4 4 8 8 10 7 7 7 9 9 21 5 5 5 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">12 13 7 11 14 11 14 14 5 8 15 8 15 15 10 16 17 16 17 17 9 18 19 18 19 19 8 10 20 10 20 20 9 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.0569 114.1053 111.7626 112.2693 107.3426 110.7427 107.4434 106.9822 110.46 108.9156 110.2616 111.836 107.3362 107.9924 111.4589 109.7656 110.3526 108.8942 109.7158 106.5196 114.2545 110.791 107.5537 110.0025 107.6535 106.1889 109.5551 109.2647 110.8818 112.5408 107.2631 107.3129 112.9147 109.2856 108.5185 110.3992 108.8311 106.6814 110.7864 110.5156 111.8266 107.7267 108.1945 107.6365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">12 13 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">18 20 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.29</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4023</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.626</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9844</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">12 12 12 13 13 13 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 3 3 3 5 5 5 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 4 8 8 8 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">5 8 15 8 10 20 3 8 15 3 8 15 3 8 15 10 16 17 10 16 17 10 16 17 23 24 25 23 24 25 23 24 25 9 18 19 9 18 19 9 18 19 9 21 22 9 21 22 9 21 22 4 10 20 4 10 20 4 10 20 7 21 22 7 21 22 7 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-149.1183 87.6856 -30.6453 -118.1679 118.1159 0.0336 -68.6813 52.8015 171.0752 56.4582 177.9409 -63.7854 173.7503 -64.7669 53.5068 -55.4459 -176.1747 66.7241 178.5731 57.8444 -59.2568 62.0619 -58.6668 -175.768 54.3709 173.6964 -66.4132 -179.9318 -60.6064 59.2841 -63.1359 56.1895 176.08 72.9518 -51.9647 -167.6162 -49.4179 -174.3344 70.0142 -167.2998 67.7837 -47.8678 54.249 177.5362 -66.4922 175.4868 -61.2261 54.7456 -68.2876 54.9995 170.9712 -73.7741 47.9961 165.7959 51.5592 173.3294 -68.8708 166.8501 -71.3797 46.4201 71.7774 -50.8904 -167.6597 -50.1574 -172.8252 70.4055 -167.9278 69.4044 -47.3649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4974 LenP2D= 17489.</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= 154 RedAO= T EigKep= 1.50D-03 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 26 out of a maximum of 150</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="69">0.00048 0.00093 0.00339 0.00517 0.00581 0.00771 0.01953 0.02036 0.02805 0.03396 0.03781 0.03996 0.04200 0.04448 0.04551 0.04655 0.04844 0.04871 0.05146 0.05497 0.05586 0.05642 0.05915 0.06237 0.06855 0.07001 0.07982 0.08144 0.08313 0.08525 0.08862 0.09078 0.09876 0.12891 0.13645 0.14816 0.15153 0.15738 0.15982 0.16029 0.16039 0.18000 0.18402 0.21005 0.27071 0.27680 0.28219 0.28322 0.29448 0.29626 0.30781 0.32678 0.33556 0.33773 0.33796 0.33923 0.33979 0.34037 0.34042 0.34099 0.34196 0.34235 0.34252 0.34879 0.36506 1.08353 1.16129 1.18495 1.21214</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29974655D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00034642 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.30777 2.30784 2.75621 2.30441 2.76090 2.30752 2.94361 2.92574 2.91166 2.10110 2.93674 2.09887 2.91858 2.09076 2.09301 2.92779 2.08822 2.09248 2.93546 2.09707 2.09030 2.09583 2.09043 2.08875 2.08707 2.56841 2.54850 1.92552 1.95207 1.84150 1.95845 1.88507 1.89601 1.92022 1.95906 1.87345 1.94270 1.88350 1.88161 1.94664 1.91121 1.90320 1.91339 1.92217 1.86541 1.99660 1.92032 1.87454 1.91393 1.87581 1.87818 1.92529 1.94843 1.87413 1.93708 1.87913 1.89711 1.95802 1.93570 1.91182 1.90901 1.87722 1.86903 1.94619 1.93328 1.92836 1.88371 1.88084 1.88944 3.26036 3.23536 3.09587 3.30173 2.93805 0.76452 -1.29997 3.03521 0.87284 -1.20489 -1.23586 0.94708 3.00843 0.95709 3.14002 -1.08181 3.01547 -1.08478 0.97658 -1.00589 -3.12692 1.12075 3.08797 0.96693 -1.06858 0.99862 -1.12242 3.12526 0.98589 3.08411 -1.10541 -3.12258 -1.02435 1.06931 -1.03963 1.05860 -3.13092 1.26030 -0.90310 -2.94260 -0.90074 -3.06414 1.17955 -2.96323 1.15655 -0.88295 0.99444 3.13494 -1.08891 3.11421 -1.02847 1.03087 -1.12120 1.01930 3.07864 -1.29970 0.86921 2.94351 0.86711 3.03602 -1.17287 2.90391 -1.21036 0.86393 1.25102 -0.90452 -2.92866 -0.90469 -3.06022 1.19881 -2.96813 1.15953 -0.86462</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00000 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00015 0.00018 0.00130 0.00131 0.00130 -0.00081 -0.00082 -0.00083 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00000 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00009 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00002 0.00019 0.00006 -0.00046 -0.00050 -0.00048 -0.00060 -0.00065 -0.00064 -0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 0.00004 0.00004 0.00006 0.00000 0.00000 0.00002 0.00005 0.00005 0.00007 -0.00023 -0.00021 -0.00020 -0.00020 -0.00019 -0.00018 -0.00024 -0.00023 -0.00022 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00009 -0.00001 0.00001 -0.00007 0.00000 0.00002 -0.00008 -0.00001 0.00002 0.00008 0.00007 0.00008 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00000 0.00001 0.00009 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00005 -0.00011 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00006 0.00004 0.00025 0.00084 0.00081 0.00082 -0.00140 -0.00147 -0.00147 -0.00006 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 -0.00006 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00005 -0.00034 -0.00032 -0.00032 -0.00032 -0.00030 -0.00029 -0.00035 -0.00033 -0.00033 0.00007 0.00004 0.00004 0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00003 0.00001 -0.00009 -0.00001 0.00003 -0.00012 -0.00004 0.00001 0.00008 0.00008 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.30777 2.30785 2.75630 2.30443 2.76091 2.30752 2.94360 2.92573 2.91166 2.10110 2.93670 2.09887 2.91859 2.09076 2.09301 2.92777 2.08822 2.09248 2.93548 2.09707 2.09030 2.09582 2.09043 2.08875 2.08707 2.56810 2.54852 1.92553 1.95209 1.84150 1.95844 1.88506 1.89600 1.92022 1.95906 1.87340 1.94273 1.88350 1.88163 1.94665 1.91121 1.90318 1.91340 1.92218 1.86540 1.99661 1.92032 1.87457 1.91396 1.87577 1.87816 1.92530 1.94848 1.87403 1.93710 1.87912 1.89714 1.95800 1.93571 1.91182 1.90901 1.87723 1.86903 1.94620 1.93330 1.92835 1.88371 1.88082 1.88944 3.26042 3.23530 3.09590 3.30198 2.93889 0.76532 -1.29915 3.03381 0.87137 -1.20636 -1.23592 0.94703 3.00842 0.95704 3.13999 -1.08180 3.01542 -1.08482 0.97658 -1.00586 -3.12691 1.12079 3.08796 0.96691 -1.06857 0.99865 -1.12240 3.12531 0.98555 3.08379 -1.10573 -3.12289 -1.02465 1.06902 -1.03998 1.05827 -3.13125 1.26037 -0.90306 -2.94256 -0.90069 -3.06412 1.17957 -2.96321 1.15654 -0.88295 0.99442 3.13491 -1.08893 3.11421 -1.02849 1.03085 -1.12121 1.01928 3.07862 -1.29981 0.86918 2.94352 0.86702 3.03601 -1.17284 2.90379 -1.21040 0.86394 1.25109 -0.90444 -2.92859 -0.90468 -3.06021 1.19883 -2.96813 1.15952 -0.86463</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000003 0.001614 0.000346</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">-7.017554e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">12 13 6 12 9 13 6 7 11 14 8 15 10 16 17 9 18 19 10 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2212 1.2213 1.4585 1.2194 1.461 1.2211 1.5577 1.5482 1.5408 1.1119 1.5541 1.1107 1.5444 1.1064 1.1076 1.5493 1.105 1.1073 1.5534 1.1097 1.1061 1.1091 1.1062 1.1053 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 9 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 10 10 16 6 6 6 9 9 18 4 4 4 8 8 10 7 7 7 9 9 21 5 5 5 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">12 13 7 11 14 11 14 14 5 8 15 8 15 15 10 16 17 16 17 17 9 18 19 18 19 19 8 10 20 10 20 20 9 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">147.1588 146.0181 110.324 111.8452 105.5101 112.2111 108.0067 108.6335 110.0203 112.2457 107.3405 111.3084 107.9167 107.8085 111.5343 109.5044 109.0452 109.6291 110.132 106.8803 114.3969 110.0264 107.4032 109.6601 107.476 107.6116 110.3112 111.6368 107.38 110.9867 107.6662 108.6962 112.1862 110.9075 109.5394 109.3784 107.5566 107.0877 111.5083 110.7689 110.4871 107.9284 107.7639 108.2567</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">12 13 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">18 20 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">186.8046</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.3726</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.3801</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">12 12 12 13 13 13 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 3 3 3 5 5 5 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 4 8 8 8 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 8 15 8 10 20 3 8 15 3 8 15 3 8 15 10 16 17 10 16 17 10 16 17 23 24 25 23 24 25 23 24 25 9 18 19 9 18 19 9 18 19 9 21 22 9 21 22 9 21 22 4 10 20 4 10 20 4 10 20 7 21 22 7 21 22 7 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">168.3378 43.8037 -74.4826 173.9047 50.0101 -69.0354 -70.8094 54.2634 172.3704 54.8374 179.9102 -61.9829 172.7739 -62.1533 55.9537 -57.633 -179.1596 64.2144 176.9275 55.4009 -61.2251 57.2168 -64.3097 179.0642 56.4871 176.7067 -63.3353 -178.9104 -58.6908 61.2672 -59.5662 60.6534 -179.3886 72.2099 -51.7436 -168.5983 -51.6087 -175.5621 67.5831 -169.7808 66.2657 -50.589 56.977 179.6186 -62.39 178.4313 -58.9272 59.0642 -64.24 58.4015 176.3929 -74.4672 49.8023 168.6504 49.6819 173.9513 -67.2005 166.382 -69.3485 49.4996 71.6779 -51.8249 -167.8001 -51.835 -175.3379 68.687 -170.0611 66.4361</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.7118"
                                 y3="3.1663"
                                 z3="-0.0432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.9348" y3="0.8036" z3="0.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1499"
                                 y3="0.9478"
                                 z3="0.4807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.6911" y3="0.1281" z3="0.4495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6224"
                                 y3="-1.3911"
                                 z3="-0.1635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2424"
                                 y3="0.0167"
                                 z3="-0.6533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.4898"
                                 y3="-2.0369"
                                 z3="0.6459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0933"
                                 y3="0.0172"
                                 z3="-1.4073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2307"
                                 y3="-0.7003"
                                 z3="-0.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8149"
                                 y3="-2.0735"
                                 z3="-0.1490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.9282"
                                 y3="-1.3948"
                                 z3="0.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4312"
                                 y3="2.0535"
                                 z3="0.2149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8111"
                                 y3="0.4633"
                                 z3="0.3692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.7879"
                                 y3="-2.0142"
                                 z3="-1.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.0280"
                                 y3="0.3441"
                                 z3="-1.3526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.7676"
                                 y3="-3.0620"
                                 z3="0.9200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.3351"
                                 y3="-1.4936"
                                 z3="1.5863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.3970"
                                 y3="1.0406"
                                 z3="-1.6609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0655"
                                 y3="-0.5009"
                                 z3="-2.3630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0412"
                                 y3="-0.8593"
                                 z3="-1.4021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6083"
                                 y3="-2.5002"
                                 z3="0.4765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6852"
                                 y3="-2.7535"
                                 z3="-1.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7372"
                                 y3="-0.9352"
                                 z3="0.0561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2296"
                                 y3="-2.4206"
                                 z3="0.8718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8301"
                                 y3="-0.8499"
                                 z3="1.5782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.130370 0.000000 2.347753 5.090100 0.000000 4.588370 2.348208 2.957053 0.000000 4.559864 5.992514 2.471579 3.696352 0.000000 3.242305 5.321991 1.470190 3.135921 1.538247 0.000000 5.389010 5.269537 3.061284 3.079306 1.534591 2.543934 0.000000 3.877626 4.275095 2.444608 2.452136 2.544400 1.533822 2.962256 0.000000 4.899572 3.242380 3.116885 1.469241 2.979459 2.575016 2.546889 1.532119 0.000000 5.818154 4.267249 3.658581 2.443966 2.531069 2.975859 1.528217 2.544612 1.527532 0.000000 4.768772 7.214410 2.945076 4.867341 1.529816 2.547569 2.521555 3.909996 4.414323 3.883779 0.000000 1.176298 5.510242 1.171474 3.675726 3.470593 2.222155 4.219404 3.016977 3.931647 4.712697 3.782461 0.000000 5.285159 1.176384 3.992079 1.171839 4.835131 4.204262 4.150121 3.277407 2.222212 3.269358 6.038374 4.533173 0.000000 5.278701 6.520045 3.396348 4.353482 1.099217 2.140683 2.138822 2.791140 3.314081 2.756220 2.128596 4.275865 5.414216 0.000000 3.127191 6.203521 2.120496 4.138348 2.142286 1.101535 3.468317 2.147037 3.488765 3.921163 2.789037 2.394843 5.137674 2.389248 0.000000 6.372675 6.119226 4.051868 4.055036 2.167155 3.489857 1.096874 3.954611 3.479816 2.150395 2.744054 5.206330 5.053535 2.456580 4.284254 0.000000 5.124963 5.017400 2.801193 2.833322 2.174729 2.849563 1.097023 3.380486 2.861188 2.161030 2.764373 3.957789 3.899919 3.058068 3.857484 1.758093 0.000000 3.403321 4.049847 2.643475 2.638397 3.497620 2.179739 3.946992 1.097221 2.168257 3.486847 4.717245 2.808364 3.206628 3.804492 2.541808 4.984844 4.183593 0.000000 4.641135 4.977336 3.370650 3.375121 2.837991 2.139177 3.404821 1.098639 2.138999 2.854815 4.239472 3.877585 4.082821 2.640217 2.363544 4.222590 4.081067 1.755868 0.000000 5.668957 3.038776 4.122337 2.127428 3.903704 3.479958 3.462226 2.136023 1.101584 2.132687 5.396792 4.812136 2.340838 4.014613 4.243702 4.258332 3.870358 2.525864 2.343067 0.000000 6.588048 4.044788 4.415472 2.629743 3.475216 3.967080 2.155311 3.490162 2.168878 1.096725 4.671872 5.481166 3.200090 3.756619 4.965715 2.481373 2.453916 4.309639 3.855070 2.531619 0.000000 6.458068 4.989418 4.388856 3.379175 2.807530 3.392699 2.146104 2.862231 2.149540 1.097627 4.192095 5.391134 4.091962 2.581782 4.132837 2.428018 3.053104 3.861863 2.737398 2.363847 1.760310 0.000000 4.575413 7.870230 3.228017 5.545432 2.174499 2.762859 3.479542 4.209672 5.026638 4.696744 1.095036 3.778251 6.703288 2.489154 2.557813 3.753415 3.771950 4.893208 4.418376 5.960035 5.585726 4.897027 0.000000 5.861262 7.877547 3.977968 5.557652 2.171361 3.495043 2.775745 4.709441 5.024016 4.185749 1.095397 4.866552 6.712640 2.439589 3.746380 2.544634 3.122174 5.616645 4.915354 5.948917 4.854676 4.352369 1.769022 0.000000 4.473186 7.081118 2.694309 4.761481 2.187454 2.872521 2.784808 4.267475 4.645565 4.215026 1.094988 3.499320 5.916867 3.060915 3.264749 3.095241 2.576711 4.947720 4.826787 5.710678 4.861751 4.757338 1.773949 1.767965 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9995556 0.6492192 0.4461449</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.13252 0.85912 0.98780 0.81367 1.19768 1.08259 1.11384 0.38708 0.20463 0.35926 1.13252 0.85912 0.98804 0.81387 1.08247 1.17811 1.13286 0.20579 0.37340 0.37136 1.15945 0.83056 0.86382 0.66991 1.05210 0.96467 1.02223 0.27488 -0.07603 0.22903 1.15946 0.83055 0.86589 0.66604 1.01681 1.00851 1.01156 0.01720 0.19304 0.21586 1.17429 0.81409 0.72521 0.54421 0.87832 0.86335 0.89376 -0.00139 0.04356 0.08318 1.17436 0.81402 0.73260 0.63998 0.92273 0.85819 0.81415 0.12624 0.05353 0.08044 1.17423 0.81421 0.72248 0.62562 0.85936 0.92236 0.90345 0.05313 0.19870 0.16501 1.17425 0.81409 0.72567 0.63799 0.86310 0.92448 0.89768 0.00400 0.24041 0.19031 1.17435 0.81407 0.73423 0.62157 0.91723 0.85961 0.82155 0.12155 0.04136 0.06491 1.17424 0.81416 0.72502 0.62327 0.90332 0.87092 0.91008 0.12862 0.11369 0.18231 1.17421 0.81428 0.72445 0.70906 0.88375 0.92810 0.91605 0.16083 0.23104 0.21657 1.17440 0.81400 0.80293 0.19623 0.86174 0.95873 0.77849 0.14101 0.07796 0.15591 1.17441 0.81406 0.80232 0.19777 0.95687 0.85246 0.78843 0.09654 0.13214 0.14934 0.52094 0.27374 0.52236 0.23267 0.51848 0.27497 0.51411 0.24202 0.51583 0.24208 0.51545 0.26824 0.52262 0.24292 0.51678 0.25699 0.51764 0.27804 0.51572 0.27258 0.51478 0.26637 0.51222 0.24572</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5849 -3.9998 -2.3989</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9259</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.5932 -82.1637 -73.3884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8705 -0.7647 0.4034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8781 -1.4486 7.3267 0.8705 -0.7647 0.4034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.6872 -14.6102 2.1051 21.9574 -14.9962 -4.7557 7.1767 9.4546 5.0407 -0.9592</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2073.3223 -1259.2639 -291.4494 -82.8644 6.4968 52.3371 17.9601 16.6944 15.8163 -526.5475 -337.0990 -232.5846 2.6049 -0.6706 -10.0189</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.757511"
                                 y3="3.278988"
                                 z3="0.700498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.266963"
                                 y3="0.948718"
                                 z3="1.685125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.288204"
                                 y3="0.977869"
                                 z3="0.103155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.708429"
                                 y3="0.298914"
                                 z3="-0.07294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.632306"
                                 y3="-1.455556"
                                 z3="-0.160135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.344129"
                                 y3="-0.102165"
                                 z3="-0.875459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.397478"
                                 y3="-1.90458"
                                 z3="0.658772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.053479"
                                 y3="-0.182553"
                                 z3="-1.737346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.188053"
                                 y3="-0.719603"
                                 z3="-0.98199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.85592"
                                 y3="-2.039591"
                                 z3="-0.23346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.908848"
                                 y3="-1.388942"
                                 z3="0.700105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.999118"
                                 y3="2.140539"
                                 z3="0.330447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.516556"
                                 y3="0.55373"
                                 z3="0.806294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.791426"
                                 y3="-2.194731"
                                 z3="-0.975314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.194742"
                                 y3="0.112133"
                                 z3="-1.556733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.611306"
                                 y3="-2.873435"
                                 z3="1.148348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.212935"
                                 y3="-1.169791"
                                 z3="1.466697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.174639"
                                 y3="0.808136"
                                 z3="-2.170476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.258024"
                                 y3="-0.875868"
                                 z3="-2.576135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.976846"
                                 y3="-0.926298"
                                 z3="-1.734692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.73291"
                                 y3="-2.354037"
                                 z3="0.362823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.683882"
                                 y3="-2.823858"
                                 z3="-0.998541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.787148"
                                 y3="-1.085898"
                                 z3="0.099728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.128832"
                                 y3="-2.373425"
                                 z3="1.151916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.787811"
                                 y3="-0.653496"
                                 z3="1.515113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.753529 0.000000 2.435898 4.822139 0.000000 3.944604 2.437635 3.077628 0.000000 4.890998 5.760933 2.471698 3.774424 0.000000 3.776236 5.378021 1.458523 3.181668 1.557691 0.000000 5.196224 4.756347 3.067673 3.134587 1.548235 2.549257 0.000000 4.291971 4.900859 2.501713 2.471109 2.569207 1.554055 2.970706 0.000000 4.754441 3.770765 3.192303 1.461007 3.028447 2.608548 2.571027 1.549318 0.000000 5.635842 4.292329 3.716940 2.494222 2.556900 3.000999 1.544446 2.556808 1.553376 0.000000 5.139827 6.676493 2.929955 4.976515 1.540782 2.566426 2.564092 3.943307 4.479068 3.932984 0.000000 1.221219 4.631958 1.219440 3.299259 3.684223 2.569624 4.102775 3.250655 3.832312 4.607889 4.030007 0.000000 4.261190 1.221258 3.892364 1.221086 4.710018 4.261851 3.815317 3.690162 2.565980 3.250248 5.763702 3.886432 0.000000 5.817123 6.522768 3.388469 4.391074 1.111852 2.142166 2.167375 2.765865 3.324656 2.753698 2.169091 4.596447 5.411734 0.000000 4.146045 6.406227 2.080034 4.179865 2.173585 1.110676 3.493673 2.168979 3.530639 3.960745 2.802943 3.017515 5.289162 2.412951 0.000000 6.170434 5.471558 4.047612 4.115400 2.182876 3.508954 1.106384 3.984877 3.523496 2.181156 2.771884 5.095027 4.652524 2.522551 4.328782 0.000000 4.547006 4.079888 2.761864 2.866918 2.177810 2.811604 1.107571 3.356479 2.856834 2.188500 2.811341 3.587121 3.294963 3.083107 3.835624 1.778327 0.000000 3.900834 4.944482 2.708896 2.647920 3.525737 2.193712 3.961161 1.105036 2.184833 3.510801 4.751345 3.067185 3.796111 3.782992 2.544615 5.018593 4.158298 0.000000 5.314945 5.823486 3.417047 3.393087 2.839321 2.161143 3.397400 1.107290 2.157975 2.843106 4.245452 4.253957 4.602485 2.579409 2.401292 4.241092 4.053753 1.785392 0.000000 5.575956 4.107948 4.202866 2.081973 3.973074 3.527938 3.510431 2.162263 1.109720 2.179356 5.478346 4.746225 2.989712 4.047895 4.302576 4.336103 3.886299 2.538921 2.388559 0.000000 6.168241 3.874273 4.505126 2.688613 3.522134 4.009044 2.197305 3.509592 2.185582 1.106138 4.753008 5.259871 3.043990 3.773186 5.019277 2.526296 2.531262 4.341101 3.845293 2.549022 0.000000 6.496851 5.301575 4.422215 3.414402 2.817783 3.396408 2.181994 2.840074 2.163874 1.109063 4.225173 5.407766 4.245494 2.554112 4.149470 2.507809 3.101228 3.850213 2.677808 2.411308 1.781714 0.000000 5.347135 7.510901 3.240968 5.669999 2.201709 2.808391 3.531661 4.258069 5.104597 4.751697 1.106209 4.270392 6.551664 2.523515 2.591312 3.792211 3.827615 4.943374 4.433855 6.050966 5.669959 4.921058 0.000000 6.146276 7.226834 3.964718 5.660456 2.191701 3.529027 2.814835 4.754529 5.091579 4.231897 1.105320 5.058297 6.368524 2.519066 3.793060 2.566702 3.170217 5.663350 4.937872 6.041078 4.925401 4.400471 1.788353 0.000000 4.500016 6.265484 2.627508 4.862630 2.187453 2.846580 2.830587 4.275143 4.695464 4.272650 1.104432 3.522711 5.485994 3.093608 3.220893 3.130467 2.626574 4.949348 4.815349 5.773873 4.965535 4.804330 1.785766 1.790632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8999990 0.6841702 0.4905730</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4985 LenP2D= 17448.</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= 154 RedAO= T EigKep= 1.77D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">-608.963751314523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.983947182063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020195867540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.246833057082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262885875019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.237751201407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009081855676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.260086539461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022335338054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270808351744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010721812283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270890716248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082364504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270920303595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029587347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270925223148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004919553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836566010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088657138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836779990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836751708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836815486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836833389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836834323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836834351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836834382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.270836834381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-609.270836834</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">6.076875620785e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.018954504855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.003411351497e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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">-6.23531196e-01 -1.57363443e+00 -9.43787354e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016982587 0.072933509 -0.011178952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070844776 0.024482817 0.000253370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020830132 -0.110001416 0.025638403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.107200021 -0.033686641 0.006971983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524617 -0.004551302 0.007766554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007449607 -0.030276434 -0.004415046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001973559 0.002105833 0.000813574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001749688 -0.006649224 -0.007952576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024052820 -0.013411065 -0.009446810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003653203 -0.007117165 0.001157515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001593000 0.000960445 -0.001214321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014236762 0.074695254 -0.000281246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071249600 0.029889151 0.009715753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000540641 -0.002353562 -0.008818542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004763401 0.003130361 -0.003055719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003040401 -0.005589796 0.001525142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000131692 0.005361258 0.004292607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433789 0.005667707 -0.000280473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001017732 -0.003945944 -0.005759136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005881906 0.001331414 -0.003040954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006594325 -0.000665478 0.001630637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213634 -0.003632420 -0.007307250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006865166 0.003316413 -0.002764877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001824318 -0.006116293 0.001260235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001623440 0.004122578 0.004490130</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.110001416</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026276208</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328989537905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003707081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014169176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003175292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000531789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003804365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000629073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003807589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003814438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003815179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003815252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.329003815264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-609.329003815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.063335229998e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.999067018655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.943564108390e+02</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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.803451 -18.800022 -14.031629 -14.027845 -10.027476 -10.024226 -9.978755 -9.973969 -9.924956 -9.921505 -9.917798 -9.905724 -9.891045 -1.000704 -0.997352 -0.884757 -0.875099 -0.780203 -0.724479 -0.702908 -0.643257 -0.603253 -0.576917 -0.545724 -0.492416 -0.469612 -0.449657 -0.422626 -0.420592 -0.418188 -0.412738 -0.404740 -0.396084 -0.387790 -0.383631 -0.373460 -0.364408 -0.360739 -0.353619 -0.335513 -0.328963 -0.302292 -0.297337 -0.290177 -0.253354 -0.246746 -0.241843 -0.229545 -0.024701 -0.017246 0.003438 0.013489 0.042569 0.056749 0.075219 0.085513 0.092263 0.097990 0.101039 0.119554 0.126158 0.137135 0.143112 0.150712 0.160268 0.163909 0.168818 0.176502 0.178446 0.188820 0.199528 0.200794 0.207549 0.218561 0.222402 0.240491 0.256032 0.260230 0.270840 0.281069 0.298872 0.306219 0.310296 0.313342 0.326280 0.336005 0.345930 0.356573 0.361254 0.392501 0.403567 0.418421 0.435620 0.439159 0.452877 0.460794 0.480141 0.499006 0.512983 0.541768 0.572735 0.586770 0.618233 0.640810 0.645574 0.675315 0.709093 0.716184 0.763220 0.765700 0.787706 0.802521 0.804241 0.823778 0.842238 0.858971 0.865505 0.878995 0.931882 0.949167 0.966628 0.984865 1.013916 1.025153 1.065584 1.066982 1.095137 1.118275 1.128553 1.166078 1.171704 1.185063 1.202090 1.225988 1.338867 1.346224 1.360371 1.443303 1.498908 1.592618 1.618449 22.360084 22.376243 22.436684 22.552882 22.580381 22.630554 22.632398 22.655306 22.667238 31.478950 31.491364 41.462878 41.473162</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.117764 29.117747 22.044904 22.044772 15.953185 15.953098 15.960736 15.960229 15.956232 15.958506 15.957269 15.957453 15.956565 2.764616 2.764780 2.054875 2.170105 1.516887 1.542484 1.486769 1.504162 1.579256 1.496650 1.328329 1.445618 0.999970 1.222648 2.111411 1.730702 2.177534 1.481454 1.480572 1.489742 1.515610 1.237436 1.448744 1.352032 1.379442 1.352094 1.236419 1.140207 1.200174 1.449818 1.394698 2.045602 2.081322 1.987387 2.058751 2.127039 2.211279 2.076628 2.191101 1.937022 2.147560 1.236219 1.198924 1.281994 1.228444 1.199833 1.203154 1.256916 1.062667 1.329267 1.523101 1.399854 1.346654 1.250658 1.460913 1.256704 1.276044 1.372668 1.483829 1.203617 1.437068 1.391449 1.121348 1.349206 1.228857 1.621486 1.599028 1.406345 1.728282 1.858694 1.676631 1.741201 1.392224 1.874055 1.774051 1.972829 2.094780 2.137549 2.204071 1.915680 2.596866 2.019487 2.262474 2.459019 2.112009 1.913147 2.233236 2.207664 2.191218 2.126085 2.221354 2.412473 2.302751 1.785323 2.378526 2.406839 2.336415 2.675447 2.622516 2.592791 2.491627 2.803528 4.189698 4.474296 3.412089 3.086758 2.900898 2.922660 2.988622 3.090854 3.098154 2.901337 2.657826 2.670378 2.734019 2.690444 2.697229 2.740195 3.066163 2.804832 2.662942 2.875570 3.499420 3.242427 3.226708 3.442121 4.915456 4.965888 57.407708 57.405949 57.420323 57.412658 57.412270 57.393028 57.375233 57.388184 57.380831 80.067037 80.068897 105.846631 105.845338</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.063335229998D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3617.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T09:16:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.138183 -0.137548 0.009396 0.015070 -0.018556 -0.216241 -0.438543 -0.471985 -0.170421 -0.445640 -0.758347 0.038606 0.035659 0.205316 0.244968 0.206557 0.243874 0.242088 0.216314 0.234461 0.226226 0.204313 0.211699 0.218850 0.242067</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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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.13261 0.85905 0.99118 0.83567 1.17232 1.04792 1.13613 0.39769 0.23045 0.37878 1.13262 0.85905 0.99171 0.83507 1.12023 1.13349 1.10172 0.32729 0.37535 0.30190 1.15921 0.83106 0.83839 0.58209 1.06944 0.96596 1.03998 0.32753 -0.06521 0.23622 1.15924 0.83104 0.84057 0.58652 1.02477 1.03843 1.00587 0.20208 0.23897 0.06282 1.17434 0.81412 0.72516 0.55238 0.87178 0.85873 0.88142 0.00546 0.05813 0.06595 1.17440 0.81410 0.73322 0.62417 0.92428 0.81804 0.83535 0.10851 0.05847 0.07883 1.17427 0.81423 0.72133 0.63919 0.85115 0.92586 0.88811 0.05475 0.22027 0.14369 1.17429 0.81414 0.72526 0.64884 0.84965 0.93111 0.88452 0.01198 0.23035 0.16412 1.17440 0.81416 0.73431 0.61281 0.90833 0.81482 0.85445 0.12151 0.05483 0.05958 1.17430 0.81420 0.72416 0.64315 0.90159 0.86237 0.89511 0.14071 0.12763 0.14534 1.17424 0.81430 0.72305 0.71802 0.87907 0.92645 0.90565 0.16341 0.23101 0.20692 1.17445 0.81447 0.78701 0.27763 0.81191 0.92155 0.80526 0.14732 0.11426 0.13812 1.17445 0.81449 0.78660 0.27071 0.85257 0.80854 0.87822 0.14567 0.13496 0.11647 0.51565 0.28598 0.51533 0.24043 0.51370 0.27809 0.51015 0.25890 0.51137 0.25091 0.51147 0.27654 0.51531 0.23922 0.51337 0.26178 0.51237 0.28273 0.51068 0.27770 0.51046 0.27422 0.50806 0.25192</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.181791 -0.178432 0.015331 0.009695 -0.007474 -0.169390 -0.432841 -0.434253 -0.149192 -0.428544 -0.742110 0.008015 0.017313 0.198372 0.244236 0.208216 0.230952 0.237725 0.211988 0.245475 0.224851 0.204897 0.211621 0.215316 0.240023</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">-8.12915510e-01 -2.07716690e+00 -1.58170489e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0662 -5.2796 -4.0203</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9503</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.9572 -84.8323 -75.9395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3865 -4.8272 -4.1203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0476 -3.9226 4.9702 -2.3865 -4.8272 -4.1203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.7085 -29.5364 -22.0050 8.5344 -8.7334 -30.3740 -7.6465 -0.2670 -15.7676 -3.7508</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1603.0332 -1325.1280 -495.1296 -132.3312 -126.6387 -53.8815 -111.7568 -79.9581 -72.1738 -453.6544 -368.9332 -280.6722 -48.6171 -20.2037 -42.2539</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">-609.3290038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.202E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.684E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.778852,-2.9163638,3.6952158,-1.7742977,-3.5889366,-3.063372</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8129155 -2.0771669 -1.5817049</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.75751103"
                        y3="3.27898795"
                        z3="0.70049817">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018119 0.000003859 0.000002788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002077 0.000013166 0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012081 0.000021113 0.000012862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002440 0.000011478 -0.000006274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002748 -0.000000037 0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011202 -0.000014516 -0.000014580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003014 -0.000000217 -0.000002972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007036 0.000008580 0.000008791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014617 0.000000340 -0.000005237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007282 -0.000001845 -0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003567 -0.000014917 0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002544 -0.000021461 -0.000000922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005746 0.000006475 -0.000001964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004540 -0.000006558 0.000001992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003846 -0.000002828 0.000005776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008466 -0.000001367 -0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001539 -0.000000492 -0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009235 0.000003639 -0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002495 0.000001387 -0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004973 0.000014377 0.000000256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006708 0.000006697 -0.000003014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007897 0.000004682 -0.000001536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001594 -0.000010112 0.000003169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005333 -0.000010896 -0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001504 -0.000010546 0.000001201</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26696302"
                        y3="0.94871755"
                        z3="1.6851254"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.28820367"
                        y3="0.97786941"
                        z3="0.10315548"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.708429"
                        y3="0.29891443"
                        z3="-0.0729397"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.63230562"
                        y3="-1.45555627"
                        z3="-0.16013506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.34412887"
                        y3="-0.10216544"
                        z3="-0.8754588"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39747829"
                        y3="-1.90458028"
                        z3="0.65877225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05347899"
                        y3="-0.1825532"
                        z3="-1.73734571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.18805251"
                        y3="-0.71960271"
                        z3="-0.98198997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85591958"
                        y3="-2.03959078"
                        z3="-0.23345981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.908848"
                        y3="-1.38894239"
                        z3="0.70010465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.99911775"
                        y3="2.14053933"
                        z3="0.33044708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51655597"
                        y3="0.55372966"
                        z3="0.80629381"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.79142586"
                        y3="-2.19473055"
                        z3="-0.97531393"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.19474204"
                        y3="0.11213345"
                        z3="-1.55673277"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.61130582"
                        y3="-2.87343512"
                        z3="1.14834814"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.21293529"
                        y3="-1.16979142"
                        z3="1.4666967"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.17463851"
                        y3="0.80813599"
                        z3="-2.17047643"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2580243"
                        y3="-0.87586754"
                        z3="-2.57613535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9768461"
                        y3="-0.92629773"
                        z3="-1.73469166"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.73290988"
                        y3="-2.35403733"
                        z3="0.36282301"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68388215"
                        y3="-2.82385772"
                        z3="-0.99854131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.78714806"
                        y3="-1.08589832"
                        z3="0.09972752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1288317"
                        y3="-2.37342522"
                        z3="1.15191577"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78781142"
                        y3="-0.65349573"
                        z3="1.51511253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114417</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-Aug-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.75751"
                        y3="3.27899"
                        z3="0.7005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26696"
                        y3="0.94872"
                        z3="1.68513"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.2882"
                        y3="0.97787"
                        z3="0.10316"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.70843"
                        y3="0.29891"
                        z3="-0.07294"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.63231"
                        y3="-1.45556"
                        z3="-0.16014"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.34413"
                        y3="-0.10217"
                        z3="-0.87546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39748"
                        y3="-1.90458"
                        z3="0.65877"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05348"
                        y3="-0.18255"
                        z3="-1.73735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.18805"
                        y3="-0.7196"
                        z3="-0.98199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85592"
                        y3="-2.03959"
                        z3="-0.23346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90885"
                        y3="-1.38894"
                        z3="0.70011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.99912"
                        y3="2.14054"
                        z3="0.33045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51656"
                        y3="0.55373"
                        z3="0.80629"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.79143"
                        y3="-2.19473"
                        z3="-0.97531"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.19474"
                        y3="0.11213"
                        z3="-1.55673"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.61131"
                        y3="-2.87344"
                        z3="1.14835"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.21294"
                        y3="-1.16979"
                        z3="1.4667"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.17464"
                        y3="0.80814"
                        z3="-2.17048"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.25802"
                        y3="-0.87587"
                        z3="-2.57614"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.97685"
                        y3="-0.9263"
                        z3="-1.73469"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.73291"
                        y3="-2.35404"
                        z3="0.36282"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68388"
                        y3="-2.82386"
                        z3="-0.99854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.78715"
                        y3="-1.0859"
                        z3="0.09973"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.12883"
                        y3="-2.37343"
                        z3="1.15192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78781"
                        y3="-0.6535"
                        z3="1.51511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/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-9315.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=000114417-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">000114417</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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 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="25">0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000354 0.000096 0.043554 0.014793</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">-4.193276e-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">789.0480646094</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.757511"
                                 y3="3.278988"
                                 z3="0.700498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.266963"
                                 y3="0.948718"
                                 z3="1.685125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.288204"
                                 y3="0.977869"
                                 z3="0.103155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.708429"
                                 y3="0.298914"
                                 z3="-0.07294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.632306"
                                 y3="-1.455556"
                                 z3="-0.160135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.344129"
                                 y3="-0.102165"
                                 z3="-0.875459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.397478"
                                 y3="-1.90458"
                                 z3="0.658772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.053479"
                                 y3="-0.182553"
                                 z3="-1.737346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.188053"
                                 y3="-0.719603"
                                 z3="-0.98199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.85592"
                                 y3="-2.039591"
                                 z3="-0.23346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.908848"
                                 y3="-1.388942"
                                 z3="0.700105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.999118"
                                 y3="2.140539"
                                 z3="0.330447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.516556"
                                 y3="0.55373"
                                 z3="0.806294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.791426"
                                 y3="-2.194731"
                                 z3="-0.975314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.194742"
                                 y3="0.112133"
                                 z3="-1.556733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.611306"
                                 y3="-2.873435"
                                 z3="1.148348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.212935"
                                 y3="-1.169791"
                                 z3="1.466697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.174639"
                                 y3="0.808136"
                                 z3="-2.170476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.258024"
                                 y3="-0.875868"
                                 z3="-2.576135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.976846"
                                 y3="-0.926298"
                                 z3="-1.734692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.73291"
                                 y3="-2.354037"
                                 z3="0.362823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.683882"
                                 y3="-2.823858"
                                 z3="-0.998541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.787148"
                                 y3="-1.085898"
                                 z3="0.099728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.128832"
                                 y3="-2.373425"
                                 z3="1.151916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.787811"
                                 y3="-0.653496"
                                 z3="1.515113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.753529 0.000000 2.435899 4.822139 0.000000 3.944605 2.437635 3.077629 0.000000 4.890998 5.760933 2.471697 3.774424 0.000000 3.776236 5.378021 1.458522 3.181668 1.557691 0.000000 5.196224 4.756347 3.067673 3.134587 1.548235 2.549257 0.000000 4.291970 4.900859 2.501713 2.471109 2.569207 1.554056 2.970706 0.000000 4.754442 3.770764 3.192303 1.461006 3.028448 2.608548 2.571027 1.549318 0.000000 5.635842 4.292329 3.716940 2.494222 2.556901 3.000999 1.544446 2.556809 1.553376 0.000000 5.139827 6.676493 2.929954 4.976515 1.540782 2.566426 2.564092 3.943307 4.479069 3.932984 0.000000 1.221220 4.631958 1.219440 3.299260 3.684223 2.569623 4.102774 3.250655 3.832313 4.607889 4.030006 0.000000 4.261190 1.221258 3.892364 1.221087 4.710018 4.261852 3.815317 3.690162 2.565981 3.250248 5.763702 3.886432 0.000000 5.817123 6.522768 3.388468 4.391074 1.111852 2.142167 2.167375 2.765866 3.324657 2.753699 2.169091 4.596448 5.411735 0.000000 4.146046 6.406227 2.080033 4.179865 2.173584 1.110676 3.493673 2.168979 3.530640 3.960746 2.802943 3.017515 5.289162 2.412951 0.000000 6.170434 5.471559 4.047612 4.115399 2.182876 3.508955 1.106385 3.984877 3.523496 2.181156 2.771884 5.095027 4.652524 2.522551 4.328781 0.000000 4.547005 4.079887 2.761864 2.866918 2.177810 2.811605 1.107571 3.356480 2.856835 2.188501 2.811341 3.587120 3.294963 3.083108 3.835625 1.778327 0.000000 3.900834 4.944481 2.708896 2.647919 3.525737 2.193712 3.961160 1.105036 2.184833 3.510801 4.751345 3.067184 3.796111 3.782993 2.544615 5.018592 4.158297 0.000000 5.314945 5.823486 3.417046 3.393086 2.839321 2.161143 3.397399 1.107290 2.157975 2.843105 4.245452 4.253957 4.602485 2.579409 2.401292 4.241091 4.053753 1.785392 0.000000 5.575956 4.107948 4.202866 2.081973 3.973075 3.527939 3.510430 2.162263 1.109720 2.179356 5.478347 4.746225 2.989712 4.047895 4.302575 4.336103 3.886299 2.538921 2.388559 0.000000 6.168241 3.874273 4.505125 2.688613 3.522135 4.009045 2.197305 3.509592 2.185581 1.106138 4.753008 5.259871 3.043990 3.773186 5.019277 2.526296 2.531262 4.341100 3.845293 2.549022 0.000000 6.496851 5.301575 4.422215 3.414402 2.817783 3.396408 2.181994 2.840075 2.163874 1.109063 4.225173 5.407766 4.245495 2.554112 4.149470 2.507808 3.101228 3.850213 2.677808 2.411308 1.781714 0.000000 5.347135 7.510901 3.240967 5.669999 2.201708 2.808391 3.531662 4.258070 5.104597 4.751697 1.106209 4.270391 6.551664 2.523516 2.591312 3.792211 3.827616 4.943374 4.433855 6.050967 5.669959 4.921058 0.000000 6.146276 7.226835 3.964717 5.660456 2.191701 3.529028 2.814836 4.754530 5.091579 4.231898 1.105320 5.058297 6.368524 2.519066 3.793060 2.566702 3.170217 5.663351 4.937872 6.041079 4.925401 4.400471 1.788353 0.000000 4.500016 6.265483 2.627508 4.862630 2.187452 2.846580 2.830587 4.275143 4.695465 4.272651 1.104431 3.522710 5.485994 3.093609 3.220894 3.130466 2.626574 4.949348 4.815349 5.773873 4.965534 4.804329 1.785766 1.790632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.891271"
                                 y3="3.341365"
                                 z3="-0.074138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.634115"
                                 y3="-0.406782"
                                 z3="-1.086187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.664721"
                                 y3="1.470199"
                                 z3="0.031837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.676746"
                                 y3="-0.499368"
                                 z3="0.363709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.0555"
                                 y3="-0.560382"
                                 z3="-0.19566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.340712"
                                 y3="0.418391"
                                 z3="0.78285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.013368"
                                 y3="-1.410951"
                                 z3="-0.962162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.373515"
                                 y3="-0.339986"
                                 z3="1.733893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.626245"
                                 y3="-1.279329"
                                 z3="1.013824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.107718"
                                 y3="-2.20467"
                                 z3="0.004854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.016336"
                                 y3="0.179264"
                                 z3="-1.146307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.127556"
                                 y3="2.396956"
                                 z3="0.053169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.651115"
                                 y3="-0.52802"
                                 z3="-0.371706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.649893"
                                 y3="-1.24398"
                                 z3="0.449015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.118903"
                                 y3="0.905704"
                                 z3="1.407786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.535532"
                                 y3="-2.111038"
                                 z3="-1.641361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.39949"
                                 y3="-0.743562"
                                 z3="-1.598134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.180157"
                                 y3="0.380003"
                                 z3="2.363311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.992599"
                                 y3="-0.96553"
                                 z3="2.405847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.112017"
                                 y3="-1.910267"
                                 z3="1.786754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.636789"
                                 y3="-2.802987"
                                 z3="-0.553058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.724462"
                                 y3="-2.916124"
                                 z3="0.590926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.767571"
                                 y3="0.767576"
                                 z3="-0.586634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.556993"
                                 y3="-0.536572"
                                 z3="-1.792064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.45739"
                                 y3="0.876662"
                                 z3="-1.795141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8999990 0.6841702 0.4905730</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4985 LenP2D= 17448.</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= 154 RedAO= T EigKep= 1.77D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">-609.039825764312</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.994600817890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045224946422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.175208865791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180608047900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.211409033981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.963799831810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.225956375581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.014547341600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.324891126024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098934750444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328084764399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003193638375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328460281035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375516635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328563012313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102731278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328566144057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003131744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328790281122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224137066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791103601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000822479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328790806747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000296854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791180004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791245097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791246421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791246758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791246883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.328791246885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-609.328791247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.063344897566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.999067905972e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.943565603595e+02</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=73181792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91852 IEndB=       91852 NGot=   939524096 MDV=   868204165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204165 LenY=   868180008</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=  11935 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523688 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=73097378.</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= 11935 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 1.78D+02 4.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.89D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.41D-01 8.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.90D-04 1.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 4.93D-08 2.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 3.47D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 6.47D-16 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 350 with 78 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 108.76 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">125.286 -13.866 109.204 11.189 -2.513 91.796</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.327 -52.439 190.689 50.142 -7.273 164.665</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">PT1109.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T09:21:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.80346 -18.80003 -14.03164 -14.02786 -10.02749 -10.02423 -9.97873 -9.97395 -9.92493 -9.92148 -9.91776 -9.90569 -9.89103 -1.00071 -0.99736 -0.88476 -0.87511 -0.78017 -0.72448 -0.70291 -0.64325 -0.60325 -0.57691 -0.54571 -0.49242 -0.46956 -0.44965 -0.42263 -0.42059 -0.41819 -0.41274 -0.40475 -0.39608 -0.38779 -0.38363 -0.37346 -0.36441 -0.36075 -0.35362 -0.33551 -0.32896 -0.30229 -0.29734 -0.29017 -0.25336 -0.24675 -0.24185 -0.22955</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.02471 -0.01725 0.00344 0.01348 0.04257 0.05675 0.07527 0.08552 0.09227 0.09800 0.10106 0.11959 0.12616 0.13716 0.14312 0.15071 0.16027 0.16392 0.16882 0.17650 0.17845 0.18883 0.19954 0.20080 0.20756 0.21858 0.22241 0.24050 0.25604 0.26025 0.27086 0.28108 0.29892 0.30622 0.31033 0.31336 0.32630 0.33601 0.34594 0.35660 0.36127 0.39252 0.40358 0.41845 0.43565 0.43919 0.45290 0.46086 0.48016 0.49901 0.51304 0.54180 0.57275 0.58677 0.61827 0.64085 0.64557 0.67544 0.70908 0.71616 0.76322 0.76571 0.78771 0.80262 0.80423 0.82378 0.84227 0.85899 0.86550 0.87902 0.93189 0.94920 0.96672 0.98486 1.01391 1.02516 1.06562 1.06698 1.09515 1.11829 1.12856 1.16608 1.17176 1.18506 1.20209 1.22599 1.33888 1.34624 1.36036 1.44332 1.49889 1.59262 1.61844 22.36008 22.37624 22.43672 22.55291 22.58041 22.63058 22.63242 22.65534 22.66727 31.47894 31.49135 41.46287 41.47315</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.181793 -0.178436 0.015078 0.009457 -0.007231 -0.168938 -0.432692 -0.434487 -0.148636 -0.428702 -0.742092 0.008033 0.017333 0.198200 0.244192 0.208137 0.230842 0.237749 0.211912 0.245438 0.224857 0.204849 0.211601 0.215307 0.240022</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.181793 -0.178436 0.015078 0.009457 0.190969 0.075254 0.006288 0.015174 0.096802 0.001004 -0.075162 0.008033 0.017333</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.87598621e+00 -1.66830370e+00 1.08343498e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25286198e+02 -1.38660066e+01 1.09203993e+02 1.11893615e+01 -2.51309603e+00 9.17963078e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-49.6142 -13.0242 -4.4997 0.0006 0.0006 0.0008 24.9250 30.0618 65.5708</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">13.3768 28.5469 64.5799 83.2974 112.6652 170.7877 190.5906 205.7287 244.4314 287.7311 319.3751 375.4565 402.7621 465.1735 502.1617 505.5482 506.3379 536.0237 544.6149 585.9315 649.6630 733.4818 759.2150 808.8066 867.2916 883.0943 904.6550 951.3385 960.9716 1003.0909 1054.6296 1081.6625 1087.8436 1109.0018 1130.7591 1166.9627 1219.5878 1243.1301 1253.5608 1285.8073 1301.5323 1320.0057 1322.6960 1346.7030 1347.5183 1357.1647 1364.3308 1392.8942 1395.7373 1402.9234 1447.2906 1463.3929 1466.3439 1470.3041 1482.3234 2288.0570 2305.6068 2953.6259 2965.2170 2966.5420 2979.0310 2983.5085 2991.0264 3006.5656 3042.6398 3052.3902 3065.5393 3069.9225 3084.9130</array>
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                        x3="0.85592"
                        y3="-2.039591"
                        z3="-0.23346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.908848"
                        y3="-1.388942"
                        z3="0.700105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.999118"
                        y3="2.140539"
                        z3="0.330447"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.516556"
                        y3="0.55373"
                        z3="0.806294"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.791426"
                        y3="-2.194731"
                        z3="-0.975314"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.194742"
                        y3="0.112133"
                        z3="-1.556733"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.611306"
                        y3="-2.873435"
                        z3="1.148348"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.212935"
                        y3="-1.169791"
                        z3="1.466697"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.174639"
                        y3="0.808136"
                        z3="-2.170476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.258024"
                        y3="-0.875868"
                        z3="-2.576135"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.976846"
                        y3="-0.926298"
                        z3="-1.734692"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.73291"
                        y3="-2.354037"
                        z3="0.362823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.683882"
                        y3="-2.823858"
                        z3="-0.998541"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.787148"
                        y3="-1.085898"
                        z3="0.099728"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.128832"
                        y3="-2.373425"
                        z3="1.151916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.787811"
                        y3="-0.653496"
                        z3="1.515113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,13,12,5,9,6,4,3,2,1/CRV:5.2,6.2,10.2,11.2,12.1,13.1/rA:25O1O1N2N2CCCCCCCC2C2HHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s4s8;s7s9;s5;s1s3;s2s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
