<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132004</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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="1.5007"
                        y3="-0.2142"
                        z3="0.7611"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.8911"
                        y3="0.2348"
                        z3="-1.4751"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.8982"
                        y3="-0.5426"
                        z3="-0.3235"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.6912"
                        y3="0.1961"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0943"
                        y3="1.6444"
                        z3="0.3123"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9932"
                        y3="0.6370"
                        z3="0.2528"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2550"
                        y3="0.8707"
                        z3="-0.3498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5199"
                        y3="-0.6008"
                        z3="-0.1247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6520"
                        y3="0.7940"
                        z3="0.5536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7128"
                        y3="-1.7236"
                        z3="-0.1767"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1736"
                        y3="-0.3288"
                        z3="0.4745"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3537"
                        y3="-1.5795"
                        z3="0.1152"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3369"
                        y3="0.0870"
                        z3="-0.3377"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6765"
                        y3="0.5030"
                        z3="-1.0296"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2093"
                        y3="0.0226"
                        z3="1.3505"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3303"
                        y3="1.8840"
                        z3="1.3544"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8595"
                        y3="2.5601"
                        z3="-0.2375"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.2025"
                        y3="1.0515"
                        z3="0.1677"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3742"
                        y3="1.1928"
                        z3="-1.3918"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3931"
                        y3="-1.2485"
                        z3="-0.8502"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2564"
                        y3="1.7596"
                        z3="0.8503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1167"
                        y3="-2.6957"
                        z3="-0.4400"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2964"
                        y3="-2.4498"
                        z3="0.0693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1825"
                        y3="1.4358"
                        z3="-0.7645"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2136"
                        y3="0.6168"
                        z3="-2.0130"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4062"
                        y3="-0.3108"
                        z3="-1.0719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.7086"
                        y3="0.9471"
                        z3="1.6547"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.9322"
                        y3="-0.7984"
                        z3="1.3453"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4205"
                        y3="-0.2059"
                        z3="2.0696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/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-13720.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=000132004.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">000132004</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">11 13 13 7 8 20 13 14 15 6 7 16 17 8 9 18 19 10 11 21 12 22 12 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3625 1.4133 1.2306 1.4579 1.3938 1.0103 1.3994 1.4559 1.4593 1.4936 1.5441 1.095 1.0936 1.3972 1.3835 1.0946 1.0971 1.3838 1.3959 1.0849 1.3975 1.0851 1.4041 1.0873 1.0938 1.0928 1.0939 1.0939 1.0939 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 7 7 8 13 13 14 6 6 6 7 7 16 5 5 8 3 3 3 5 5 18 3 3 6 6 6 11 8 8 12 1 1 9 10 10 11 1 1 2 4 4 4 24 24 25 4 4 4 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">13 8 20 20 14 15 15 7 16 17 16 17 17 8 9 9 5 18 19 18 19 19 6 10 10 11 21 21 12 22 22 9 12 12 11 23 23 2 4 4 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">115.5108 106.5633 123.2344 121.9796 120.1695 123.8002 116.0301 101.4857 110.1439 112.7342 110.8365 111.4314 109.9689 109.2929 129.0129 121.6514 107.1002 111.3109 109.1672 111.4188 109.9872 107.8462 111.9832 127.2512 120.6062 118.0199 120.9301 121.0479 118.4055 121.2603 120.3339 119.7684 119.6393 120.5891 120.6984 119.3485 119.9515 121.9974 113.7728 124.2297 108.7779 111.7158 108.779 108.9798 109.5867 108.9799 108.6291 108.6286 112.2841 109.5112 108.8787 108.8787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">13 13 11 11 8 8 8 20 20 20 7 7 20 20 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 3 3 6 6 6 6 21 21 8 8 22 22 1 1 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 11 13 13 7 7 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">9 12 2 4 5 18 19 5 18 19 6 10 6 10 1 2 1 2 24 25 26 24 25 26 27 28 29 27 28 29 8 9 8 9 8 9 3 18 19 3 18 19 3 18 19 3 10 3 10 11 21 11 21 12 22 12 22 1 12 1 12 11 23 11 23 10 23 10 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-90.6396 90.0075 -0.0027 -179.9896 -18.7684 -140.7824 100.2797 -167.5804 70.4055 -48.5323 12.2967 -172.317 161.5901 -23.0237 179.9982 0.0116 -0.1922 179.8211 120.0946 -0.2481 -120.5916 -59.7293 179.9281 59.5846 -120.2348 120.7147 0.2401 59.5819 -59.4685 -179.9432 -10.6725 171.713 106.7892 -70.8253 -129.9737 52.4118 17.7398 139.6863 -100.7775 -99.2185 22.728 142.2643 137.9654 -100.0881 19.4481 -0.4546 -176.1883 177.3681 1.6343 177.1472 -2.3355 -0.2077 -179.6903 -177.051 3.1432 -2.0227 178.1715 179.8974 -0.7559 -0.6206 178.7261 1.0648 -179.3946 -179.1275 0.4131 179.6764 0.1385 0.3289 -179.209</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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6316 LenP2D= 21092.</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= 178 RedAO= T EigKep= 4.30D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 25 out of a maximum of 161</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="81">0.00198 0.00304 0.00793 0.00946 0.01132 0.01350 0.01533 0.01625 0.01689 0.01765 0.01979 0.02082 0.02151 0.02197 0.02222 0.02227 0.02266 0.04192 0.04327 0.05491 0.05999 0.06680 0.07464 0.07499 0.07533 0.07732 0.07930 0.08103 0.08678 0.10333 0.12738 0.15251 0.15735 0.15853 0.15987 0.15997 0.16039 0.16044 0.16141 0.16220 0.19173 0.22198 0.22637 0.23006 0.23606 0.24310 0.24743 0.24829 0.25005 0.26482 0.28265 0.31631 0.33093 0.34165 0.34194 0.34266 0.34324 0.34366 0.34379 0.34393 0.34422 0.34557 0.34670 0.35100 0.35312 0.35505 0.35745 0.36691 0.37412 0.39045 0.40191 0.42276 0.44011 0.44965 0.45563 0.46412 0.47031 0.48727 0.49948 0.51144 0.85292</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.56197204D-08.</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">0.00069538 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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="151">2.70812 2.68640 2.37797 2.81236 2.65941 1.92689 2.61173 2.77857 2.77827 2.88337 2.95463 2.09327 2.08469 2.69376 2.64597 2.08596 2.10164 2.66958 2.68107 2.06423 2.67647 2.06959 2.66294 2.06822 2.09251 2.07871 2.09262 2.09322 2.09380 2.07302 2.10279 1.91432 2.09688 2.11260 2.06851 2.17409 2.04052 1.79891 1.92457 1.98029 1.92836 1.95397 1.87791 1.89499 2.27431 2.11300 1.80466 1.94201 1.93934 1.96251 1.92453 1.89069 1.91926 2.25605 2.10765 2.05694 2.12263 2.10323 2.06392 2.12183 2.09743 2.14309 2.01446 2.12285 2.10185 2.10648 2.07485 2.17093 1.92140 2.19085 1.92886 1.90014 1.92905 1.90653 1.89400 1.90502 1.92339 1.92626 1.91692 1.88924 1.90278 1.90481 -0.77133 2.44942 -0.01049 3.12864 -0.39080 -2.50129 1.67351 -2.96079 1.21191 -0.89647 0.24329 -2.92169 2.80726 -0.35772 3.13551 -0.00858 0.00705 -3.13704 2.10396 0.00996 -2.08229 -1.04976 3.13943 1.04718 -2.12568 2.07179 -0.02912 1.02885 -1.05686 3.12542 -0.25349 2.93369 1.80519 -1.29082 -2.37015 0.81703 0.37743 2.47397 -1.69715 -1.67859 0.41795 2.53002 2.51187 -1.67478 0.43729 0.01968 -3.10084 3.12070 0.00018 3.10515 -0.06618 0.01401 3.12586 -3.12781 0.01975 -0.01180 3.13576 -3.07451 -0.01690 0.09648 -3.12910 0.00900 -3.13141 -3.13848 0.00430 3.06890 -0.07386 0.00546 -3.13729</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">-0.00006 -0.00005 0.00007 -0.00001 -0.00005 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">-0.00003 -0.00041 0.00002 -0.00003 0.00006 -0.00001 0.00015 -0.00007 -0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00007 0.00004 0.00004 0.00006 0.00006 -0.00004 0.00007 -0.00002 0.00003 0.00005 0.00003 0.00002 0.00004 0.00002 0.00002 0.00005 0.00004 0.00007 -0.00003 0.00024 0.00005 -0.00002 -0.00005 0.00007 -0.00009 -0.00015 0.00002 0.00002 0.00004 0.00015 0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00010 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00009 -0.00003 0.00000 -0.00002 0.00002 0.00009 0.00006 -0.00015 0.00006 -0.00005 0.00009 -0.00005 0.00000 -0.00005 -0.00001 0.00007 -0.00002 0.00001 0.00000 -0.00005 0.00051 0.00037 0.00003 -0.00011 -0.00020 -0.00031 -0.00023 -0.00063 -0.00074 -0.00066 0.00004 0.00012 0.00055 0.00062 0.00008 -0.00007 0.00001 -0.00013 0.00013 0.00019 0.00022 0.00018 0.00024 0.00028 -0.00041 -0.00046 -0.00043 -0.00047 -0.00052 -0.00049 -0.00024 -0.00022 -0.00033 -0.00032 -0.00023 -0.00022 0.00026 0.00027 0.00029 0.00046 0.00048 0.00050 0.00024 0.00025 0.00027 0.00013 0.00007 0.00012 0.00005 -0.00002 0.00008 -0.00001 0.00010 -0.00016 -0.00006 -0.00008 0.00002 -0.00017 -0.00001 -0.00027 -0.00012 0.00006 -0.00012 -0.00004 -0.00021 0.00012 0.00030 -0.00001 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">-0.00011 -0.00017 0.00015 -0.00005 -0.00017 -0.00001 0.00000 -0.00009 0.00000 0.00006 0.00002 -0.00004 -0.00002 0.00013 -0.00009 -0.00004 -0.00006 -0.00001 0.00005 -0.00005 0.00000 -0.00005 -0.00008 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00006 0.00015 0.00006 0.00007 0.00032 -0.00010 0.00000 0.00010 0.00002 0.00010 0.00003 -0.00016 0.00000 0.00001 -0.00013 0.00010 0.00003 -0.00012 0.00009 0.00005 0.00001 -0.00013 0.00009 0.00000 0.00003 -0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00004 0.00007 -0.00010 0.00006 0.00002 0.00004 0.00002 -0.00006 -0.00004 0.00015 -0.00011 -0.00009 -0.00002 0.00008 0.00012 -0.00004 -0.00005 -0.00002 0.00011 0.00001 -0.00012 0.00002 0.00000 -0.00072 -0.00040 -0.00019 0.00006 -0.00037 -0.00036 -0.00057 -0.00121 -0.00119 -0.00141 0.00025 0.00028 0.00100 0.00103 -0.00019 0.00006 0.00016 0.00041 0.00080 0.00072 0.00075 0.00048 0.00040 0.00042 -0.00169 -0.00160 -0.00168 -0.00134 -0.00125 -0.00133 -0.00023 -0.00029 -0.00036 -0.00043 -0.00026 -0.00032 0.00034 0.00038 0.00041 0.00029 0.00033 0.00036 0.00039 0.00043 0.00046 0.00000 -0.00003 0.00006 0.00004 0.00009 0.00011 0.00002 0.00004 -0.00008 -0.00012 -0.00004 -0.00009 0.00028 -0.00006 0.00025 -0.00009 0.00000 0.00004 0.00004 0.00008 -0.00027 -0.00031 0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">-0.00013 -0.00058 0.00017 -0.00009 -0.00010 -0.00002 0.00015 -0.00016 -0.00002 0.00011 0.00001 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00001 0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00022 0.00003 0.00031 0.00037 -0.00012 -0.00005 0.00017 -0.00007 -0.00004 0.00005 -0.00015 0.00004 0.00016 -0.00009 0.00010 -0.00001 -0.00012 0.00005 0.00003 0.00011 -0.00014 0.00006 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00006 -0.00015 0.00015 -0.00001 0.00004 0.00000 -0.00004 0.00005 0.00021 -0.00026 -0.00003 -0.00007 0.00017 0.00006 -0.00004 -0.00010 -0.00003 0.00018 -0.00002 -0.00010 0.00002 -0.00005 -0.00021 -0.00003 -0.00016 -0.00005 -0.00058 -0.00067 -0.00080 -0.00184 -0.00193 -0.00206 0.00030 0.00040 0.00155 0.00165 -0.00012 -0.00001 0.00017 0.00028 0.00093 0.00091 0.00097 0.00066 0.00064 0.00070 -0.00210 -0.00207 -0.00211 -0.00181 -0.00178 -0.00182 -0.00047 -0.00052 -0.00069 -0.00074 -0.00049 -0.00054 0.00060 0.00065 0.00070 0.00076 0.00080 0.00086 0.00063 0.00068 0.00073 0.00014 0.00004 0.00019 0.00009 0.00006 0.00020 0.00001 0.00015 -0.00023 -0.00019 -0.00012 -0.00007 0.00011 -0.00008 -0.00002 -0.00021 0.00005 -0.00008 0.00001 -0.00013 -0.00014 -0.00001 0.00005 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">2.70799 2.68582 2.37814 2.81227 2.65931 1.92688 2.61188 2.77841 2.77824 2.88348 2.95465 2.09324 2.08466 2.69382 2.64593 2.08596 2.10165 2.66964 2.68107 2.06425 2.67645 2.06958 2.66291 2.06825 2.09253 2.07873 2.09266 2.09323 2.09385 2.07300 2.10301 1.91434 2.09720 2.11298 2.06838 2.17404 2.04069 1.79884 1.92453 1.98033 1.92821 1.95400 1.87807 1.89490 2.27441 2.11300 1.80454 1.94206 1.93937 1.96263 1.92439 1.89075 1.91922 2.25609 2.10764 2.05695 2.12263 2.10322 2.06388 2.12180 2.09749 2.14293 2.01461 2.12284 2.10189 2.10648 2.07481 2.17099 1.92161 2.19059 1.92883 1.90008 1.92923 1.90660 1.89396 1.90492 1.92335 1.92644 1.91691 1.88914 1.90280 1.90476 -0.77155 2.44939 -0.01065 3.12859 -0.39138 -2.50196 1.67271 -2.96263 1.20998 -0.89854 0.24359 -2.92129 2.80880 -0.35607 3.13540 -0.00859 0.00722 -3.13676 2.10488 0.01087 -2.08132 -1.04910 3.14007 1.04788 -2.12778 2.06973 -0.03122 1.02704 -1.05864 3.12360 -0.25396 2.93317 1.80450 -1.29156 -2.37064 0.81649 0.37803 2.47462 -1.69645 -1.67783 0.41875 2.53087 2.51250 -1.67410 0.43802 0.01982 -3.10080 3.12088 0.00027 3.10521 -0.06598 0.01402 3.12600 -3.12805 0.01956 -0.01192 3.13569 -3.07440 -0.01698 0.09645 -3.12931 0.00905 -3.13149 -3.13847 0.00417 3.06875 -0.07387 0.00550 -3.13711</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">0.000070 0.000015 0.003307 0.000695</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">-2.206512e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">11 13 13 7 8 20 13 14 15 6 7 16 17 8 9 18 19 10 11 21 12 22 12 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4331 1.4216 1.2584 1.4882 1.4073 1.0197 1.3821 1.4704 1.4702 1.5258 1.5635 1.1077 1.1032 1.4255 1.4002 1.1038 1.1121 1.4127 1.4188 1.0923 1.4163 1.0952 1.4092 1.0945 1.1073 1.1 1.1074 1.1077 1.108 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 7 7 8 13 13 14 6 6 6 7 7 16 5 5 8 3 3 3 5 5 18 3 3 6 6 6 11 8 8 12 1 1 9 10 10 11 1 1 2 4 4 4 24 24 25 4 4 4 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">13 8 20 20 14 15 15 7 16 17 16 17 17 8 9 9 5 18 19 18 19 19 6 10 10 11 21 21 12 22 22 9 12 12 11 23 23 2 4 4 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">120.4812 109.6822 120.1426 121.0433 118.5168 124.5659 116.9132 103.0699 110.2699 113.4622 110.4867 111.954 107.5964 108.5751 130.3084 121.0663 103.3994 111.2687 111.1158 112.4436 110.2673 108.3288 109.9653 129.2621 120.7594 117.8539 121.6177 120.5063 118.2538 121.5717 120.1737 122.7897 115.4198 121.6303 120.4274 120.6927 118.8799 124.3854 110.0882 125.5263 110.5154 108.8701 110.5265 109.2363 108.5182 109.1495 110.2019 110.3667 109.8316 108.2455 109.021 109.1376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">13 13 11 11 8 8 8 20 20 20 7 7 20 20 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 3 3 6 6 6 6 21 21 8 8 22 22 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 11 13 13 7 7 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">9 12 2 4 5 18 19 5 18 19 6 10 6 10 1 2 1 2 24 25 26 24 25 26 27 28 29 27 28 29 8 9 8 9 8 9 3 18 19 3 18 19 3 18 19 3 10 3 10 11 21 11 21 12 22 12 22 1 12 1 12 11 23 11 23 10 23 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-44.1941 140.3414 -0.601 179.2579 -22.3913 -143.3133 95.885 -169.6405 69.4375 -51.3642 13.9395 -167.4003 160.8439 -20.4959 179.6516 -0.4916 0.404 -179.7392 120.5478 0.5708 -119.3062 -60.147 179.876 59.999 -121.7926 118.7049 -1.6683 58.9488 -60.5537 179.0731 -14.5238 168.0879 103.4297 -73.9586 -135.7995 46.8122 21.6253 141.748 -97.2395 -96.1759 23.9468 144.9593 143.9196 -95.9577 25.0548 1.1278 -177.665 178.8028 0.01 177.912 -3.792 0.8024 179.0985 -179.2105 1.1315 -0.6761 179.6659 -176.1565 -0.9682 5.5277 -179.2841 0.5156 -179.4168 -179.8214 0.2461 175.8348 -4.2316 0.3127</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="1.5007"
                                 y3="-0.2142"
                                 z3="0.7611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.8911"
                                 y3="0.2348"
                                 z3="-1.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.8982"
                                 y3="-0.5426"
                                 z3="-0.3235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.6912"
                                 y3="0.1961"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0943"
                                 y3="1.6444"
                                 z3="0.3123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9932"
                                 y3="0.6370"
                                 z3="0.2528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2550"
                                 y3="0.8707"
                                 z3="-0.3498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5199"
                                 y3="-0.6008"
                                 z3="-0.1247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6520"
                                 y3="0.7940"
                                 z3="0.5536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7128"
                                 y3="-1.7236"
                                 z3="-0.1767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1736"
                                 y3="-0.3288"
                                 z3="0.4745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.3537"
                                 y3="-1.5795"
                                 z3="0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3369"
                                 y3="0.0870"
                                 z3="-0.3377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.6765"
                                 y3="0.5030"
                                 z3="-1.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.2093"
                                 y3="0.0226"
                                 z3="1.3505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.3303"
                                 y3="1.8840"
                                 z3="1.3544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.8595"
                                 y3="2.5601"
                                 z3="-0.2375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.2025"
                                 y3="1.0515"
                                 z3="0.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.3742"
                                 y3="1.1928"
                                 z3="-1.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.3931"
                                 y3="-1.2485"
                                 z3="-0.8502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.2564"
                                 y3="1.7596"
                                 z3="0.8503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1167"
                                 y3="-2.6957"
                                 z3="-0.4400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2964"
                                 y3="-2.4498"
                                 z3="0.0693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1825"
                                 y3="1.4358"
                                 z3="-0.7645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.2136"
                                 y3="0.6168"
                                 z3="-2.0130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.4062"
                                 y3="-0.3108"
                                 z3="-1.0719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.7086"
                                 y3="0.9471"
                                 z3="1.6547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.9322"
                                 y3="-0.7984"
                                 z3="1.3453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4205"
                                 y3="-0.2059"
                                 z3="2.0696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7938024 0.2703581 0.2623211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dictRef="g:totaloccup"
                             rows="178">1.13219 0.85948 0.93532 0.88732 1.02055 1.29917 1.16654 0.19580 0.47158 0.36106 1.13246 0.85923 0.97068 0.84164 1.25601 1.07930 1.07116 0.40187 0.39616 0.24873 1.15909 0.83120 0.81703 0.73238 0.97198 0.96285 1.19266 0.17009 0.12356 0.43885 1.15910 0.83127 0.81438 0.67010 0.93796 1.20243 0.95815 0.08092 0.43211 0.06198 1.17420 0.81419 0.72588 0.62966 0.86103 0.91837 0.92814 0.10175 0.16346 0.22369 1.17426 0.81396 0.75253 0.34755 0.92635 0.89071 0.82358 -0.07821 -0.13715 0.17338 1.17429 0.81423 0.73457 0.61654 0.93069 0.77169 0.94740 0.15949 0.06161 0.20790 1.17434 0.81386 0.76852 0.30101 0.83679 0.96009 0.81202 -0.02896 -0.05614 0.17862 1.17430 0.81399 0.74790 0.54537 0.92753 0.92844 0.80039 0.13908 0.23032 0.24270 1.17425 0.81413 0.74391 0.51075 0.91728 0.92513 0.82292 0.07025 0.12628 0.25888 1.17428 0.81402 0.76748 0.27386 0.76037 0.95648 0.87299 -0.05766 -0.13255 0.16726 1.17435 0.81406 0.75254 0.53031 0.92617 0.92132 0.78370 0.09862 0.13180 0.22482 1.17448 0.81440 0.79575 0.13411 0.84965 0.79902 0.83324 0.06765 0.15442 0.10435 1.17422 0.81436 0.73510 0.68759 0.87177 0.94566 0.89070 0.14182 0.19359 0.15733 1.17421 0.81440 0.73567 0.68882 0.94925 0.95273 0.80694 0.19710 0.20035 0.10400 0.51667 0.24344 0.51589 0.24849 0.52176 0.25370 0.52170 0.26121 0.50097 0.21608 0.51806 0.22821 0.51997 0.24852 0.51723 0.24566 0.51664 0.25994 0.50768 0.21421 0.51659 0.25965 0.51688 0.26150 0.51681 0.26115 0.51006 0.21038</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0217 0.4076 0.7995</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8977</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.2156 -81.0880 -92.9476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3706 7.8338 3.3681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2015 -3.6710 -15.5305 0.3706 7.8338 3.3681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.6398 -12.7660 5.4501 -14.1699 1.2018 -18.5868 -5.9481 0.5369 -3.3139 -8.6426</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4046.5944 -528.2403 -391.6492 55.4954 70.4816 26.9409 7.3926 -2.4788 -2.4141 -824.2354 -819.6620 -161.3604 31.6371 10.2713 2.1033</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.604518"
                                 y3="-0.402055"
                                 z3="0.47276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.978369"
                                 y3="1.142084"
                                 z3="-1.288147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.002782"
                                 y3="-0.511679"
                                 z3="0.091913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.746128"
                                 y3="0.281028"
                                 z3="-0.004258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0645"
                                 y3="1.682462"
                                 z3="-0.116125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.979028"
                                 y3="0.621511"
                                 z3="0.039578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.340946"
                                 y3="0.838071"
                                 z3="-0.435969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.604885"
                                 y3="-0.652223"
                                 z3="0.173335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.586935"
                                 y3="0.753646"
                                 z3="0.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.834172"
                                 y3="-1.817513"
                                 z3="0.382556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.181574"
                                 y3="-0.423276"
                                 z3="0.303986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.425011"
                                 y3="-1.687801"
                                 z3="0.441037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.417691"
                                 y3="0.411579"
                                 z3="-0.36249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.754376"
                                 y3="1.040718"
                                 z3="-0.758078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.236922"
                                 y3="-0.583849"
                                 z3="1.078601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.195685"
                                 y3="2.239351"
                                 z3="0.832392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.848188"
                                 y3="2.419195"
                                 z3="-0.908226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.246239"
                                 y3="1.24249"
                                 z3="0.049171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.516872"
                                 y3="0.806456"
                                 z3="-1.533651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.599884"
                                 y3="-1.309839"
                                 z3="-0.122866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.096999"
                                 y3="1.723069"
                                 z3="-0.004426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.301383"
                                 y3="-2.801914"
                                 z3="0.492497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.21101"
                                 y3="-2.565595"
                                 z3="0.591981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.313798"
                                 y3="1.718142"
                                 z3="-0.084079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.246536"
                                 y3="1.636529"
                                 z3="-1.530814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.474783"
                                 y3="0.354165"
                                 z3="-1.24379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.788967"
                                 y3="0.01706"
                                 z3="1.827677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.924966"
                                 y3="-1.35325"
                                 z3="0.675776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.391373"
                                 y3="-1.079863"
                                 z3="1.570957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.371692 0.000000 5.621287 6.357175 0.000000 2.297965 2.348352 7.789944 0.000000 5.147011 5.205399 2.395393 6.954220 0.000000 3.751951 4.206524 2.320008 5.735439 1.525814 0.000000 6.141029 6.383759 1.488234 8.117723 1.563525 2.419028 0.000000 4.227447 5.134364 1.407301 6.421671 2.397037 1.425478 2.367728 0.000000 2.503750 2.947901 3.642723 4.360293 2.655701 1.400188 3.794632 2.460170 0.000000 3.719711 5.107439 2.548046 5.974382 3.743289 2.467277 3.742462 1.412682 2.870546 0.000000 1.433075 2.865958 4.190659 3.646519 3.891994 2.414476 4.753074 2.798900 1.418760 2.452203 0.000000 2.402736 4.095677 3.782273 4.633894 4.316944 2.812306 4.741700 2.428155 2.468929 1.416326 1.409167 0.000000 1.421581 1.258365 6.502412 1.382070 5.632962 4.420053 6.772479 5.161885 3.060925 4.858218 2.478184 3.624087 0.000000 3.676706 2.827979 8.934218 1.470354 7.871389 6.793433 9.103280 7.608700 5.419210 7.271830 4.917498 5.975680 2.452021 0.000000 2.707332 3.698838 8.298885 1.470195 7.737849 6.416425 8.825849 6.901776 5.098447 6.234147 4.131787 4.833097 2.525316 2.506066 0.000000 5.490747 5.698379 2.961061 7.261114 1.107709 2.173986 2.209966 3.024004 3.087535 4.302815 4.332975 4.822066 6.023163 8.195718 7.954542 0.000000 5.449143 5.007096 3.305055 6.990988 1.103173 2.210303 2.225153 3.265361 2.987767 4.543571 4.327650 4.955776 5.661964 7.727984 7.947613 1.784055 0.000000 7.058104 7.348025 2.150610 9.043778 2.231790 3.325714 1.103844 3.253015 4.685290 4.595320 5.683385 5.655476 7.719825 10.035172 9.712136 2.410796 2.837585 0.000000 6.554204 6.508539 2.155047 8.419755 2.210464 2.991639 1.112140 2.949108 4.260640 4.213542 5.192739 5.183052 7.043842 9.306580 9.240439 3.065434 2.403453 1.796505 0.000000 6.298686 7.116406 1.019667 8.497108 3.363230 3.259661 2.186001 2.121371 4.518470 2.856982 4.881653 4.229705 7.229597 9.665962 8.947611 3.934596 4.194154 2.638514 2.544781 0.000000 2.763877 2.508513 4.500946 4.104766 2.969880 2.181146 4.356666 3.458772 1.092342 3.962732 2.186211 3.455440 2.858651 4.956757 5.027693 3.250948 2.978336 5.171895 4.765919 5.430335 0.000000 4.584297 6.086222 2.881041 6.806151 4.589379 3.468269 4.274501 2.194345 3.965684 1.095180 3.443621 2.182812 5.772972 8.131021 6.929124 5.131243 5.433323 5.022542 4.694039 2.808570 5.057837 0.000000 2.576234 4.517225 4.714306 4.577753 5.410764 3.906285 5.775979 3.430091 3.447482 2.187752 2.161790 1.094454 3.826751 5.955698 4.513544 5.894988 6.038000 6.676655 6.184004 5.023210 4.340877 2.525443 0.000000 4.308603 3.592590 9.581322 2.128205 8.378435 7.375853 9.701156 8.269851 5.982230 7.988246 5.574584 6.694037 3.189366 1.107307 2.794754 8.574548 8.233390 10.571584 9.978702 10.365871 5.411386 8.874364 6.696708 0.000000 3.892351 2.334083 8.677516 2.101943 7.446791 6.500311 8.693737 7.421892 5.180585 7.250269 4.912556 6.063227 2.492019 1.100006 3.426254 7.831653 7.164865 9.631427 8.802632 9.429876 4.604742 8.165097 6.200772 1.799653 0.000000 4.300856 3.584368 9.610308 2.128388 8.715237 7.568210 9.860795 8.264508 6.224169 7.796282 5.569388 6.466517 3.182106 1.107365 2.793862 9.112709 8.581888 10.835183 10.006085 10.272502 5.869811 8.569964 6.293040 1.797576 1.798731 0.000000 3.485997 4.344364 8.977042 2.124424 8.260077 7.026266 9.442111 7.606171 5.691119 7.022820 4.872741 5.658170 3.251988 2.781223 1.107683 8.347684 8.460588 10.264995 9.925739 9.680693 5.489966 7.746121 5.399513 2.612267 3.767808 3.165105 0.000000 3.459966 4.331987 8.986312 2.126728 8.583368 7.208992 9.586187 7.579085 5.927790 6.781406 4.847973 5.365564 3.237135 2.795733 1.107993 8.881232 8.784209 10.515888 9.934495 9.558372 5.928452 7.372403 4.868077 3.187792 3.777312 2.627222 1.795306 0.000000 2.204158 3.886915 7.562006 2.111677 7.221841 5.837895 8.215533 6.171818 4.617282 5.409506 3.512711 4.026301 2.628816 3.432062 1.096995 7.412962 7.571122 9.072900 8.702708 8.172033 4.744155 6.044503 3.644243 3.776731 4.210829 3.784155 1.795108 1.796662 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7036571 0.2711253 0.2427162</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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6273 LenP2D= 20915.</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= 178 RedAO= T EigKep= 4.95D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">-686.319957740308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.259339615060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060618125248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.516136277461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256796662401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.487622197174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028514080287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.583821726884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096199529711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.626860617231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043038890347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627344980452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000484363220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627462871401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117890949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627477900578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015029177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627479587710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001687132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484245207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004657497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484325603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484471469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484558862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484569287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484569742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484569773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.627484569784</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">-686.627484570</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">6.842378177512e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.548340446060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.204664376507e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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">8.53544131e-03 1.60358832e-01 3.14562025e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051818968 0.002589627 0.019668588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012119728 0.004887526 -0.035329187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010556604 0.001506972 0.011024237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031377916 -0.004960674 0.006000033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005092397 -0.002228573 -0.001184555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004847643 0.010942095 0.001460872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025415820 0.012235222 -0.007898218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009303363 -0.013922306 0.001049890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522548 0.004818152 0.002271796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007057340 -0.016155487 -0.002971375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034503358 -0.012028495 -0.007049412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006521614 -0.004189380 0.001427020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032104410 0.001276168 0.014367528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002814879 -0.000456089 0.000303352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002037484 0.000095391 -0.002480076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999925 0.005182577 0.006126374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323402 0.006909115 -0.000076175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006813858 0.001630213 0.001945181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324039 0.006556481 -0.008297975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389066 -0.002575317 -0.004222191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004427302 0.005713436 0.001258624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002118972 -0.006597386 -0.001728616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005403831 -0.002887909 -0.000243788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006996566 0.007204151 -0.000404551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005246490 -0.000294030 -0.002166687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008397484 -0.004673833 -0.002427606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006111010 0.005943138 0.005877010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007602297 -0.005818249 0.003733953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005441826 -0.000702539 -0.000034043</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051818968</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011292787</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">-686.643568031672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643616986956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048955285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643615731695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001255261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643617416496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001684801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643617417524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643617455442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643617455848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643617455900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643617455926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-686.643617456</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">6.833227318865e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.517302004117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.189687266792e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.794690 -18.732323 -14.033733 -14.002977 -10.034961 -9.947338 -9.932477 -9.931193 -9.925517 -9.923993 -9.902897 -9.899674 -9.896440 -9.894958 -9.894337 -0.997592 -0.920317 -0.859396 -0.857572 -0.756618 -0.702413 -0.673068 -0.654854 -0.649252 -0.631271 -0.571824 -0.544754 -0.532702 -0.491419 -0.476903 -0.469446 -0.431621 -0.426561 -0.422981 -0.415386 -0.390578 -0.385044 -0.376299 -0.365962 -0.357678 -0.353907 -0.351513 -0.345454 -0.341720 -0.334021 -0.327239 -0.320165 -0.304289 -0.294179 -0.268869 -0.230328 -0.219060 -0.208386 -0.201974 -0.151970 -0.026100 -0.012865 0.011746 0.057847 0.070086 0.084606 0.092299 0.100644 0.105224 0.108533 0.110006 0.123853 0.124526 0.149013 0.153796 0.158354 0.166568 0.168800 0.169893 0.170819 0.178441 0.189464 0.205392 0.208738 0.212097 0.216796 0.224312 0.231474 0.238925 0.252902 0.264703 0.271538 0.278886 0.280529 0.295089 0.296884 0.307764 0.311902 0.323099 0.333607 0.343585 0.345105 0.352291 0.364068 0.373542 0.384041 0.394869 0.401942 0.409087 0.416543 0.417691 0.433752 0.439130 0.452086 0.468360 0.481304 0.486869 0.494691 0.498263 0.512420 0.523228 0.547416 0.571443 0.617064 0.624416 0.634428 0.637754 0.664833 0.685650 0.703247 0.718818 0.751236 0.762110 0.787948 0.815739 0.829162 0.831791 0.864442 0.869566 0.909183 0.918055 0.935911 0.947030 0.950842 0.964757 0.991263 1.014051 1.030898 1.035334 1.062962 1.073292 1.090575 1.098701 1.111478 1.123483 1.138462 1.162626 1.174345 1.191664 1.228572 1.297166 1.331017 1.378594 1.395157 1.437998 1.502752 1.681084 1.760522 22.302708 22.374812 22.525867 22.537187 22.551276 22.579288 22.596991 22.653339 22.669444 22.725619 22.801659 31.487318 31.534408 41.546503 41.560536</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.115596 29.117555 22.047238 22.047093 15.959959 15.957487 15.959495 15.954799 15.957781 15.957512 15.957067 15.953975 15.955119 15.955563 15.953903 2.428950 2.727533 1.771761 2.010952 1.608325 1.543516 1.701349 1.538515 1.604052 1.714947 1.603013 1.462587 1.605735 1.690302 1.440332 1.328774 1.303308 1.177554 1.289245 1.298027 1.784309 1.463235 1.399805 1.438145 1.030593 1.563040 1.526962 1.365784 1.405304 1.111402 1.496120 1.237963 1.769683 1.488667 1.886970 1.805311 2.036744 1.587602 1.912724 1.652082 1.390957 1.833759 2.239484 1.923578 1.499362 1.338339 1.359556 1.249250 1.216950 1.561519 1.610234 1.283885 1.465039 0.990317 1.378770 1.184427 1.418774 1.336319 1.270318 1.265672 1.232143 1.470574 1.321654 1.354271 1.392002 1.728124 1.635714 1.460700 1.543811 1.378735 1.601687 1.330327 1.938369 1.470511 1.633853 1.211325 1.173726 1.236884 1.934267 2.003917 1.877525 1.684401 2.043275 2.012594 1.707511 1.630557 1.870276 1.902662 2.140307 1.942590 2.358515 2.013684 2.411928 1.976250 1.772496 2.108261 2.059184 2.092531 2.325362 1.930323 1.910581 2.402187 2.240857 2.316108 2.383891 3.379563 2.320313 2.566410 2.355620 2.336565 2.409991 2.383624 2.496307 2.387922 2.441825 2.741590 2.753836 2.938836 2.783550 3.058661 2.934974 2.856556 3.075488 2.935138 2.890129 2.801446 2.897224 2.556989 2.795049 2.636881 2.745743 2.586581 2.660637 2.616103 2.847209 2.767561 2.748516 2.694982 2.539561 2.718032 3.115733 2.721176 3.094577 3.915001 2.911928 3.716252 5.142399 5.397865 57.408597 57.394828 57.397580 57.401725 57.405669 57.396151 57.408242 57.394511 57.387427 57.396436 57.384997 80.073135 80.071589 105.847437 105.841961</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.833227318865D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3985.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T19:42:02.000+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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.329015 -0.257233 -0.399675 -0.148387 -0.540383 0.313026 -0.418431 0.239855 -0.550029 -0.363794 0.403461 -0.357690 0.272922 -0.612132 -0.623475 0.239897 0.235624 0.224537 0.217090 0.282955 0.253736 0.231512 0.237111 0.223421 0.278105 0.223764 0.221617 0.222043 0.279566</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.94734 -9.93248 -9.93119 -9.92552 -9.92399 -9.90290 -9.89967 -9.89644 -9.89496 -9.89434 -0.99759 -0.92032 -0.85940 -0.85757 -0.75662 -0.70241 -0.67307 -0.65485 -0.64925 -0.63127 -0.57182 -0.54475 -0.53270 -0.49142 -0.47690 -0.46945 -0.43162 -0.42656 -0.42298 -0.41539 -0.39058 -0.38504 -0.37630 -0.36596 -0.35768 -0.35391 -0.35151 -0.34545 -0.34172 -0.33402 -0.32724 -0.32016 -0.30429 -0.29418 -0.26887 -0.23033 -0.21906 -0.20839 -0.20197 -0.15197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.02610 -0.01286 0.01175 0.05785 0.07009 0.08461 0.09230 0.10064 0.10522 0.10853 0.11001 0.12385 0.12453 0.14901 0.15380 0.15835 0.16657 0.16880 0.16989 0.17082 0.17844 0.18946 0.20539 0.20874 0.21210 0.21680 0.22431 0.23147 0.23893 0.25290 0.26470 0.27154 0.27889 0.28053 0.29509 0.29688 0.30776 0.31190 0.32310 0.33361 0.34359 0.34510 0.35229 0.36407 0.37354 0.38404 0.39487 0.40194 0.40909 0.41654 0.41769 0.43375 0.43913 0.45209 0.46836 0.48130 0.48687 0.49469 0.49826 0.51242 0.52323 0.54742 0.57144 0.61706 0.62442 0.63443 0.63775 0.66483 0.68565 0.70325 0.71882 0.75124 0.76211 0.78795 0.81574 0.82916 0.83179 0.86444 0.86957 0.90918 0.91806 0.93591 0.94703 0.95084 0.96476 0.99126 1.01405 1.03090 1.03533 1.06296 1.07329 1.09057 1.09870 1.11148 1.12348 1.13846 1.16263 1.17435 1.19166 1.22857 1.29717 1.33102 1.37859 1.39516 1.43800 1.50275 1.68108 1.76052 22.30271 22.37481 22.52587 22.53719 22.55128 22.57929 22.59699 22.65334 22.66944 22.72562 22.80166 31.48732 31.53441 41.54650 41.56054</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-18.79469 -18.73232 -14.03373 -14.00298 -10.03496 -9.94734 -9.93248 -9.93119 -9.92552 -9.92399 -9.90290 -9.89967 -9.89644 -9.89496 -9.89434 -0.99759 -0.92032 -0.85940 -0.85757 -0.75662 -0.70241 -0.67307 -0.65485 -0.64925 -0.63127 -0.57182 -0.54475 -0.53270 -0.49142 -0.47690 -0.46945 -0.43162 -0.42656 -0.42298 -0.41539 -0.39058 -0.38504 -0.37630 -0.36596 -0.35768 -0.35391 -0.35151 -0.34545 -0.34172 -0.33402 -0.32724 -0.32016 -0.30429 -0.29418 -0.26887 -0.23033 -0.21906 -0.20839 -0.20197 -0.15197 -0.02610 -0.01286 0.01175 0.05785 0.07009 0.08461 0.09230 0.10064 0.10522 0.10853 0.11001 0.12385 0.12453 0.14901 0.15380 0.15835 0.16657 0.16880 0.16989 0.17082 0.17844 0.18946 0.20539 0.20874 0.21210 0.21680 0.22431 0.23147 0.23893 0.25290 0.26470 0.27154 0.27889 0.28053 0.29509 0.29688 0.30776 0.31190 0.32310 0.33361 0.34359 0.34510 0.35229 0.36407 0.37354 0.38404 0.39487 0.40194 0.40909 0.41654 0.41769 0.43375 0.43913 0.45209 0.46836 0.48130 0.48687 0.49469 0.49826 0.51242 0.52323 0.54742 0.57144 0.61706 0.62442 0.63443 0.63775 0.66483 0.68565 0.70325 0.71882 0.75124 0.76211 0.78795 0.81574 0.82916 0.83179 0.86444 0.86957 0.90918 0.91806 0.93591 0.94703 0.95084 0.96476 0.99126 1.01405 1.03090 1.03533 1.06296 1.07329 1.09057 1.09870 1.11148 1.12348 1.13846 1.16263 1.17435 1.19166 1.22857 1.29717 1.33102 1.37859 1.39516 1.43800 1.50275 1.68108 1.76052 22.30271 22.37481 22.52587 22.53719 22.55128 22.57929 22.59699 22.65334 22.66944 22.72562 22.80166 31.48732 31.53441 41.54650 41.56054</array>
                        <matrix cols="178"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  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">15  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13229 0.85942 0.93968 0.90085 1.00942 1.23118 1.20530 0.24730 0.41393 0.41808 1.13251 0.85920 0.97146 0.85679 1.25321 1.07791 1.05531 0.41097 0.35400 0.31284 1.15916 0.83117 0.81783 0.75315 0.95270 0.94493 1.20126 0.15885 0.12620 0.46687 1.15912 0.83124 0.81617 0.67588 0.94161 1.09641 1.05520 0.07042 0.27901 0.21797 1.17426 0.81421 0.72368 0.65453 0.84153 0.90402 0.93122 0.09775 0.15602 0.23155 1.17433 0.81398 0.75061 0.39959 0.91837 0.87846 0.80702 -0.10134 -0.15264 0.22962 1.17437 0.81426 0.73434 0.63437 0.91850 0.77145 0.92562 0.14826 0.07498 0.20300 1.17440 0.81394 0.76592 0.33384 0.82673 0.95089 0.79913 -0.02004 -0.08969 0.19733 1.17432 0.81402 0.74704 0.56639 0.92005 0.93148 0.78429 0.09758 0.22957 0.23310 1.17430 0.81420 0.74238 0.52279 0.90471 0.91614 0.81742 0.07031 0.12227 0.26882 1.17440 0.81409 0.76711 0.30558 0.71724 0.95237 0.86941 -0.06321 -0.14212 0.20580 1.17437 0.81412 0.74987 0.55762 0.92022 0.91682 0.78320 0.08918 0.13457 0.25366 1.17451 0.81439 0.79629 0.14045 0.84369 0.80775 0.81490 0.06612 0.13099 0.12245 1.17425 0.81438 0.73264 0.69876 0.87070 0.90480 0.91381 0.14331 0.17716 0.17927 1.17425 0.81442 0.73377 0.69983 0.95482 0.88720 0.84824 0.20064 0.16565 0.14018 0.51109 0.25251 0.51162 0.25521 0.51676 0.25996 0.51482 0.27089 0.49944 0.22227 0.51073 0.21514 0.51483 0.25746 0.51291 0.24290 0.51100 0.26658 0.50464 0.21819 0.51086 0.26570 0.51098 0.26775 0.51087 0.26753 0.50677 0.21029</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.357448 -0.284208 -0.412126 -0.143039 -0.528765 0.282003 -0.399149 0.247554 -0.497834 -0.353359 0.399312 -0.393632 0.288435 -0.609060 -0.618985 0.236403 0.233173 0.223279 0.214296 0.278291 0.274124 0.227702 0.244187 0.222411 0.277163 0.223449 0.221270 0.221605 0.282945</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.49948482e-02 -2.86364680e-01 3.23516122e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1652 -0.7279 0.8223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.8869 -82.2704 -94.1386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5680 7.3550 1.4421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.5451 -4.8384 -16.7066 -0.5680 7.3550 1.4421</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.5499 -26.7497 -0.9741 -20.4311 -8.6587 -13.2747 -0.0933 -5.4613 4.5751 0.6740</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4083.1960 -666.2226 -302.8394 29.9187 79.1613 -31.5331 98.1017 24.4169 113.6034 -850.3772 -866.8618 -173.1083 41.0497 4.5754 -30.7975</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">-686.6436175</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.217E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.419E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.018239,-3.5972551,-12.4209838,-0.422292,5.4682479,1.0721971</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0649948 -0.2863647 0.3235161</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.60451768"
                        y3="-0.40205471"
                        z3="0.47276026">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044714 0.000069003 -0.000047368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008281 0.000033506 -0.000064135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000081951 -0.000013768 -0.000065114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000074281 0.000049891 -0.000007203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015399 0.000053209 0.000026793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000076018 0.000029786 0.000007837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000043387 -0.000031292 -0.000004071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000085340 -0.000000525 0.000009409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000040141 0.000009965 -0.000011067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010705 -0.000030605 0.000004865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000076855 -0.000071574 0.000001215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005692 0.000043244 -0.000010779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029806 -0.000099634 0.000091564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000059156 -0.000008711 0.000041425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030301 -0.000010997 -0.000001306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011430 -0.000019961 -0.000018709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002862 -0.000015946 -0.000010663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001779 -0.000000827 -0.000004777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014047 0.000002770 0.000008279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020609 0.000008973 0.000040844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005654 0.000001169 0.000010829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003328 0.000009516 0.000008607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001093 -0.000006547 0.000006905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005990 -0.000007495 0.000006805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001864 -0.000005610 -0.000008795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008876 0.000003650 -0.000018919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000017341 0.000000115 -0.000004891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002170 -0.000011530 0.000009361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009618 0.000020225 0.000003055</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.97836946"
                        y3="1.14208417"
                        z3="-1.28814703"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.00278179"
                        y3="-0.51167939"
                        z3="0.0919134"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.7461276"
                        y3="0.28102842"
                        z3="-0.00425765"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.06449974"
                        y3="1.68246204"
                        z3="-0.11612489"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97902842"
                        y3="0.62151132"
                        z3="0.03957799"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.34094606"
                        y3="0.83807101"
                        z3="-0.43596933"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60488517"
                        y3="-0.65222325"
                        z3="0.17333502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58693501"
                        y3="0.75364572"
                        z3="0.11129954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.83417227"
                        y3="-1.81751263"
                        z3="0.38255581"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18157375"
                        y3="-0.42327623"
                        z3="0.3039863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.42501128"
                        y3="-1.68780117"
                        z3="0.44103677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.41769111"
                        y3="0.4115791"
                        z3="-0.3624899"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.75437649"
                        y3="1.04071834"
                        z3="-0.75807817"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.23692233"
                        y3="-0.58384914"
                        z3="1.07860059"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.19568519"
                        y3="2.23935101"
                        z3="0.83239235"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.84818837"
                        y3="2.41919466"
                        z3="-0.90822635"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.24623911"
                        y3="1.24249049"
                        z3="0.0491712"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.51687163"
                        y3="0.80645595"
                        z3="-1.53365101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.5998844"
                        y3="-1.30983935"
                        z3="-0.12286555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0969993"
                        y3="1.72306907"
                        z3="-0.00442568"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.30138304"
                        y3="-2.80191409"
                        z3="0.49249726"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.21101023"
                        y3="-2.56559503"
                        z3="0.59198123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.31379787"
                        y3="1.71814201"
                        z3="-0.08407914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.24653567"
                        y3="1.63652938"
                        z3="-1.53081405"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.47478282"
                        y3="0.3541649"
                        z3="-1.24378971"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.78896685"
                        y3="0.01706038"
                        z3="1.82767725"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.92496553"
                        y3="-1.35324997"
                        z3="0.67577601"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.39137339"
                        y3="-1.07986301"
                        z3="1.57095747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132004</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.60452"
                        y3="-0.40206"
                        z3="0.47276"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.97837"
                        y3="1.14208"
                        z3="-1.28815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.00278"
                        y3="-0.51168"
                        z3="0.09191"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.74613"
                        y3="0.28103"
                        z3="-0.00426"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0645"
                        y3="1.68246"
                        z3="-0.11613"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97903"
                        y3="0.62151"
                        z3="0.03958"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.34095"
                        y3="0.83807"
                        z3="-0.43597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60489"
                        y3="-0.65222"
                        z3="0.17334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58694"
                        y3="0.75365"
                        z3="0.1113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.83417"
                        y3="-1.81751"
                        z3="0.38256"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18157"
                        y3="-0.42328"
                        z3="0.30399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.42501"
                        y3="-1.6878"
                        z3="0.44104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.41769"
                        y3="0.41158"
                        z3="-0.36249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.75438"
                        y3="1.04072"
                        z3="-0.75808"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.23692"
                        y3="-0.58385"
                        z3="1.0786"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.19569"
                        y3="2.23935"
                        z3="0.83239"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.84819"
                        y3="2.4192"
                        z3="-0.90823"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.24624"
                        y3="1.24249"
                        z3="0.04917"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.51687"
                        y3="0.80646"
                        z3="-1.53365"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.59988"
                        y3="-1.30984"
                        z3="-0.12287"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0970"
                        y3="1.72307"
                        z3="-0.00443"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.30138"
                        y3="-2.80191"
                        z3="0.4925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.21101"
                        y3="-2.5656"
                        z3="0.59198"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.3138"
                        y3="1.71814"
                        z3="-0.08408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.24654"
                        y3="1.63653"
                        z3="-1.53081"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.47478"
                        y3="0.35417"
                        z3="-1.24379"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.78897"
                        y3="0.01706"
                        z3="1.82768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.92497"
                        y3="-1.35325"
                        z3="0.67578"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.39137"
                        y3="-1.07986"
                        z3="1.57096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/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-1460.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=000132004-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">000132004</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000140 0.000044 0.018548 0.005650</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">-1.445029e-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">957.6484070762</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.604518"
                                 y3="-0.402055"
                                 z3="0.47276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.978369"
                                 y3="1.142084"
                                 z3="-1.288147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.002782"
                                 y3="-0.511679"
                                 z3="0.091913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.746128"
                                 y3="0.281028"
                                 z3="-0.004258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0645"
                                 y3="1.682462"
                                 z3="-0.116125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.979028"
                                 y3="0.621511"
                                 z3="0.039578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.340946"
                                 y3="0.838071"
                                 z3="-0.435969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.604885"
                                 y3="-0.652223"
                                 z3="0.173335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.586935"
                                 y3="0.753646"
                                 z3="0.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.834172"
                                 y3="-1.817513"
                                 z3="0.382556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.181574"
                                 y3="-0.423276"
                                 z3="0.303986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.425011"
                                 y3="-1.687801"
                                 z3="0.441037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.417691"
                                 y3="0.411579"
                                 z3="-0.36249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.754376"
                                 y3="1.040718"
                                 z3="-0.758078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.236922"
                                 y3="-0.583849"
                                 z3="1.078601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.195685"
                                 y3="2.239351"
                                 z3="0.832392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.848188"
                                 y3="2.419195"
                                 z3="-0.908226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.246239"
                                 y3="1.24249"
                                 z3="0.049171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.516872"
                                 y3="0.806456"
                                 z3="-1.533651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.599884"
                                 y3="-1.309839"
                                 z3="-0.122866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.096999"
                                 y3="1.723069"
                                 z3="-0.004426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.301383"
                                 y3="-2.801914"
                                 z3="0.492497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.21101"
                                 y3="-2.565595"
                                 z3="0.591981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.313798"
                                 y3="1.718142"
                                 z3="-0.084079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.246536"
                                 y3="1.636529"
                                 z3="-1.530814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.474783"
                                 y3="0.354165"
                                 z3="-1.24379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.788967"
                                 y3="0.01706"
                                 z3="1.827677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.924966"
                                 y3="-1.35325"
                                 z3="0.675776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.391373"
                                 y3="-1.079863"
                                 z3="1.570957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.371692 0.000000 5.621288 6.357174 0.000000 2.297965 2.348353 7.789945 0.000000 5.147011 5.205398 2.395393 6.954221 0.000000 3.751951 4.206524 2.320008 5.735439 1.525815 0.000000 6.141029 6.383759 1.488234 8.117724 1.563525 2.419029 0.000000 4.227448 5.134363 1.407302 6.421671 2.397037 1.425478 2.367728 0.000000 2.503750 2.947901 3.642723 4.360293 2.655701 1.400188 3.794632 2.460170 0.000000 3.719711 5.107439 2.548047 5.974383 3.743289 2.467277 3.742462 1.412683 2.870547 0.000000 1.433075 2.865957 4.190659 3.646519 3.891995 2.414476 4.753074 2.798900 1.418760 2.452203 0.000000 2.402735 4.095676 3.782274 4.633894 4.316944 2.812305 4.741700 2.428155 2.468929 1.416326 1.409167 0.000000 1.421581 1.258365 6.502412 1.382070 5.632962 4.420053 6.772479 5.161885 3.060925 4.858218 2.478183 3.624087 0.000000 3.676705 2.827979 8.934217 1.470353 7.871389 6.793432 9.103280 7.608699 5.419210 7.271829 4.917497 5.975679 2.452020 0.000000 2.707331 3.698838 8.298884 1.470195 7.737848 6.416424 8.825848 6.901775 5.098447 6.234147 4.131786 4.833096 2.525316 2.506066 0.000000 5.490748 5.698378 2.961061 7.261114 1.107709 2.173986 2.209966 3.024004 3.087535 4.302815 4.332975 4.822066 6.023162 8.195718 7.954541 0.000000 5.449143 5.007095 3.305055 6.990988 1.103173 2.210303 2.225153 3.265360 2.987767 4.543571 4.327650 4.955776 5.661964 7.727983 7.947612 1.784054 0.000000 7.058104 7.348024 2.150609 9.043778 2.231789 3.325714 1.103844 3.253015 4.685290 4.595320 5.683385 5.655476 7.719825 10.035171 9.712136 2.410796 2.837586 0.000000 6.554205 6.508539 2.155047 8.419756 2.210464 2.991639 1.112140 2.949108 4.260641 4.213543 5.192740 5.183053 7.043842 9.306580 9.240439 3.065434 2.403454 1.796504 0.000000 6.298686 7.116405 1.019667 8.497108 3.363230 3.259661 2.186001 2.121371 4.518469 2.856982 4.881653 4.229705 7.229596 9.665961 8.947610 3.934596 4.194154 2.638514 2.544781 0.000000 2.763877 2.508513 4.500947 4.104766 2.969880 2.181146 4.356666 3.458772 1.092342 3.962732 2.186211 3.455440 2.858650 4.956756 5.027692 3.250949 2.978336 5.171895 4.765919 5.430334 0.000000 4.584297 6.086221 2.881042 6.806151 4.589379 3.468269 4.274501 2.194345 3.965684 1.095180 3.443622 2.182812 5.772971 8.131020 6.929124 5.131243 5.433323 5.022541 4.694039 2.808570 5.057837 0.000000 2.576234 4.517225 4.714306 4.577753 5.410764 3.906285 5.775978 3.430091 3.447482 2.187751 2.161791 1.094454 3.826751 5.955697 4.513544 5.894987 6.038000 6.676655 6.184004 5.023209 4.340877 2.525443 0.000000 4.308603 3.592591 9.581322 2.128205 8.378435 7.375853 9.701156 8.269851 5.982230 7.988246 5.574584 6.694036 3.189366 1.107308 2.794754 8.574548 8.233390 10.571584 9.978702 10.365870 5.411386 8.874364 6.696709 0.000000 3.892351 2.334083 8.677516 2.101943 7.446791 6.500311 8.693737 7.421892 5.180585 7.250269 4.912556 6.063227 2.492019 1.100006 3.426254 7.831653 7.164865 9.631428 8.802633 9.429875 4.604742 8.165097 6.200772 1.799653 0.000000 4.300856 3.584368 9.610308 2.128388 8.715237 7.568210 9.860795 8.264508 6.224169 7.796282 5.569388 6.466517 3.182106 1.107365 2.793863 9.112709 8.581888 10.835183 10.006086 10.272502 5.869811 8.569964 6.293041 1.797576 1.798730 0.000000 3.485997 4.344364 8.977043 2.124424 8.260077 7.026266 9.442111 7.606171 5.691119 7.022820 4.872741 5.658170 3.251988 2.781223 1.107682 8.347685 8.460588 10.264995 9.925740 9.680692 5.489966 7.746121 5.399513 2.612267 3.767807 3.165106 0.000000 3.459966 4.331988 8.986313 2.126727 8.583369 7.208992 9.586187 7.579086 5.927790 6.781406 4.847974 5.365564 3.237135 2.795733 1.107994 8.881232 8.784209 10.515889 9.934496 9.558372 5.928452 7.372404 4.868078 3.187792 3.777312 2.627223 1.795305 0.000000 2.204158 3.886915 7.562006 2.111677 7.221841 5.837894 8.215533 6.171818 4.617281 5.409505 3.512710 4.026300 2.628816 3.432061 1.096995 7.412961 7.571121 9.072899 8.702708 8.172032 4.744154 6.044502 3.644242 3.776731 4.210828 3.784156 1.795108 1.796663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.473733"
                                 y3="0.661628"
                                 z3="0.234994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.889085"
                                 y3="-1.445733"
                                 z3="-0.770707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.133474"
                                 y3="0.482796"
                                 z3="-0.120153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.632272"
                                 y3="-0.105538"
                                 z3="0.053876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.142927"
                                 y3="-1.59152"
                                 z3="0.553594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.083323"
                                 y3="-0.531437"
                                 z3="0.267983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.438077"
                                 y3="-0.972944"
                                 z3="-0.066535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.739535"
                                 y3="0.676037"
                                 z3="-0.110668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.688704"
                                 y3="-0.592369"
                                 z3="0.376852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.997224"
                                 y3="1.845905"
                                 z3="-0.386452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.051176"
                                 y3="0.581556"
                                 z3="0.08129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.585561"
                                 y3="1.78233"
                                 z3="-0.290813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.308332"
                                 y3="-0.397923"
                                 z3="-0.214103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.660381"
                                 y3="-1.078804"
                                 z3="-0.343218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.099345"
                                 y3="1.129151"
                                 z3="0.70107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.263618"
                                 y3="-1.728891"
                                 z3="1.646106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.906963"
                                 y3="-2.577028"
                                 z3="0.117606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.334934"
                                 y3="-1.172093"
                                 z3="0.545395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.611548"
                                 y3="-1.383768"
                                 z3="-1.085352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.748681"
                                 y3="1.116201"
                                 z3="-0.630093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.175629"
                                 y3="-1.51658"
                                 z3="0.652167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.487918"
                                 y3="2.782082"
                                 z3="-0.673176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.029068"
                                 y3="2.662196"
                                 z3="-0.505043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.233742"
                                 y3="-1.41997"
                                 z3="0.54052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.169008"
                                 y3="-1.943882"
                                 z3="-0.812479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.365728"
                                 y3="-0.625245"
                                 z3="-1.066425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.663304"
                                 y3="0.887829"
                                 z3="1.623389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.770139"
                                 y3="1.690893"
                                 z3="0.021267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.240881"
                                 y3="1.760401"
                                 z3="0.961765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-13(2)11(14)15-9-3-4-10-8(7-9)5-6-12-10/h3-4,7,12H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,10,5,7,9,6,11,8,13,3,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s6;s8;s1s9;s10s11;s1s2s4;s4;s4;s5;s5;s7;s7;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7036572 0.2711253 0.2427162</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= 7021 NPrTT= 35868 LenC2= 6273 LenP2D= 20915.</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= 178 RedAO= T EigKep= 4.95D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">-686.356830497441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.264005821146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092824676295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.518777848329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254772027183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.563522444755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044744596426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.636480071561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072957626806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643024330171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006544258610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643448807879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000424477708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643573882995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125075116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643578599953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004716958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608094212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029494259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608124658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608267063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608319349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608339526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608340359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608340391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.643608340392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-686.643608340</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.833227557863e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.517302005003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.189687233800e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   939524096 MDV=   812501659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501659 LenY=   812469534</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523624 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=129782548.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.92D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.30D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 5.15D-01 6.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.12D-04 1.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 3.69D-08 2.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.47D-12 1.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.36D-16 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 411 with 90 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 144.17 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">216.784 -6.628 133.256 -5.068 -6.647 82.467</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">352.695 -15.961 263.803 -14.336 -14.044 136.161</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">PT1357.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T19:47:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.79469 -18.73232 -14.03374 -14.00298 -10.03496 -9.94734 -9.93248 -9.93119 -9.92552 -9.92399 -9.90289 -9.89968 -9.89644 -9.89496 -9.89434 -0.99759 -0.92032 -0.85940 -0.85757 -0.75661 -0.70241 -0.67307 -0.65486 -0.64925 -0.63127 -0.57182 -0.54475 -0.53270 -0.49142 -0.47690 -0.46944 -0.43162 -0.42656 -0.42298 -0.41538 -0.39058 -0.38504 -0.37630 -0.36596 -0.35768 -0.35391 -0.35152 -0.34546 -0.34172 -0.33402 -0.32724 -0.32016 -0.30429 -0.29418 -0.26887 -0.23033 -0.21906 -0.20839 -0.20198 -0.15197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.02610 -0.01287 0.01174 0.05784 0.07008 0.08460 0.09230 0.10065 0.10523 0.10853 0.11001 0.12386 0.12453 0.14899 0.15379 0.15833 0.16657 0.16879 0.16989 0.17081 0.17843 0.18946 0.20539 0.20873 0.21210 0.21680 0.22432 0.23147 0.23893 0.25290 0.26469 0.27155 0.27888 0.28054 0.29508 0.29686 0.30776 0.31187 0.32310 0.33362 0.34357 0.34511 0.35230 0.36407 0.37356 0.38404 0.39486 0.40193 0.40908 0.41652 0.41769 0.43376 0.43912 0.45207 0.46837 0.48129 0.48687 0.49469 0.49825 0.51243 0.52323 0.54741 0.57145 0.61704 0.62440 0.63443 0.63775 0.66483 0.68566 0.70325 0.71881 0.75122 0.76211 0.78794 0.81571 0.82916 0.83178 0.86443 0.86953 0.90918 0.91805 0.93589 0.94704 0.95084 0.96476 0.99125 1.01404 1.03090 1.03529 1.06295 1.07331 1.09057 1.09870 1.11147 1.12351 1.13848 1.16266 1.17435 1.19166 1.22857 1.29714 1.33103 1.37860 1.39515 1.43798 1.50277 1.68108 1.76054 22.30271 22.37481 22.52587 22.53718 22.55128 22.57928 22.59699 22.65334 22.66944 22.72562 22.80166 31.48731 31.53441 41.54651 41.56054</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.357420 -0.284205 -0.412204 -0.142881 -0.528732 0.281931 -0.399076 0.247580 -0.497810 -0.353339 0.399340 -0.393638 0.288299 -0.609096 -0.619057 0.236396 0.233165 0.223266 0.214275 0.278296 0.274113 0.227712 0.244186 0.222418 0.277170 0.223458 0.221276 0.221619 0.282957</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.357420 -0.284205 -0.133908 -0.142881 -0.059172 0.281931 0.038466 0.247580 -0.223697 -0.125628 0.399340 -0.149452 0.288299 0.113950 0.106796</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">7.25656533e-02 3.89727027e-01 1.83773175e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16784306e+02 -6.62783125e+00 1.33256214e+02 -5.06769956e+00 -6.64716638e+00 8.24668384e+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">-5.5378 -4.0956 -0.0004 0.0000 0.0006 3.4321 22.6929 41.0615 71.7448</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">22.4947 41.0485 71.7192 89.1844 123.0196 127.5891 133.5023 188.5885 205.6552 223.9157 242.2148 286.0543 344.9845 363.9742 416.0713 417.3373 427.5787 432.3579 539.0835 543.7866 604.4499 610.4622 676.3266 680.1190 712.8664 745.7713 786.1954 804.7711 814.1308 859.1749 883.2288 914.6741 923.2102 945.4924 992.6689 1045.5185 1058.0237 1058.5009 1090.7472 1098.9874 1127.6315 1132.4621 1149.2822 1165.2285 1168.4631 1210.0166 1249.2743 1252.3652 1281.1824 1290.5322 1303.6380 1361.2375 1369.6654 1419.8908 1431.0209 1434.9193 1446.5961 1458.4451 1472.0745 1477.4050 1483.2391 1487.7223 1499.3694 1505.2771 1609.3382 1631.3003 1659.9153 2935.5753 2962.2753 2968.5279 2984.7171 3031.3741 3038.5160 3047.1976 3066.7278 3123.0722 3137.4848 3150.4287 3165.4389 3179.5864 3571.3914</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.8865 4.5412 3.4460 1.2549 2.8157 2.0113 1.3548 3.5778 2.9960 3.9963 2.7246 5.4121 4.1552 4.3433 2.7766 3.1058 2.5173 1.6871 6.0628 3.4206 5.0379 5.5862 2.7958 11.5346 4.6211 5.0255 3.7218 1.7940 3.0456 1.9530 1.4893 4.3411 1.3604 2.3992 2.9871 3.0467 1.3677 1.7883 2.0739 1.2183 2.5973 1.5813 1.3681 1.3766 1.2368 1.9046 3.8088 1.3836 2.0453 1.6015 1.4722 2.9591 3.1108 1.1597 1.3419 1.9310 3.6590 1.1630 1.0487 1.0439 1.7629 1.0451 1.1830 1.5299 7.0721 7.3748 8.4208 1.0704 1.0378 1.0375 1.0665 1.1012 1.1018 1.0924 1.0985 1.0968 1.0887 1.0946 1.0959 1.0932 1.0781</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0012 0.0045 0.0104 0.0059 0.0251 0.0193 0.0142 0.0750 0.0747 0.1181 0.0942 0.2609 0.2914 0.3390 0.2832 0.3187 0.2712 0.1858 1.0381 0.5959 1.0845 1.2265 0.7535 3.1436 1.3836 1.6468 1.3554 0.6846 1.1894 0.8494 0.6845 2.1398 0.6832 1.2636 1.7343 1.9622 0.9021 1.1805 1.4538 0.8670 1.9459 1.1949 1.0647 1.1012 0.9949 1.6430 3.5023 1.2786 1.9780 1.5715 1.4741 3.2306 3.4384 1.3775 1.6191 2.3425 4.5114 1.4575 1.3389 1.3425 2.2851 1.3629 1.5669 2.0425 10.7918 11.5629 13.6702 5.4349 5.3656 5.3867 5.5978 5.9623 5.9934 5.9762 6.0871 6.3028 6.3143 6.4011 6.4695 6.5114 8.1019</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.5658 4.3612 3.8882 0.7004 1.0226 0.7862 1.0985 6.3621 0.9581 1.6064 6.2127 0.3399 5.9112 25.6662 27.1506 9.1172 83.4529 119.2313 3.7497 3.6140 2.1149 8.3166 6.0060 14.3551 7.1303 2.2516 28.0391 62.7717 18.3733 3.2955 18.6375 12.8789 0.7876 2.4149 28.8313 5.8788 16.6417 7.7147 31.1844 0.0422 695.0537 149.1589 0.6744 27.0387 12.0326 111.0781 18.0017 4.7921 10.3790 0.8411 80.1645 15.9143 231.6833 30.2240 18.9156 15.1422 25.5068 12.0241 20.9349 0.5670 127.4358 35.8150 24.6317 74.8879 19.9246 29.6822 347.6265 120.0724 35.5674 154.3799 29.9652 54.5597 28.8861 57.9849 26.7121 2.2077 17.3038 2.7594 10.3066 1.1744 22.0677</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">206.10553</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1059.33356 6656.48333 7435.60126</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00819 -0.00294 0.00816 0.9999 -0.01142 0.00304 0.01139 0.99993</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.70366 0.27113 0.24272</array>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.250285</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.191604</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-686.408991</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-686.394267</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-686.393323</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-686.452004</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">156.464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">54.905</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">123.505</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.874</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.328</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">154.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">48.943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.303</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.401</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.208</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.106</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.052</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.982</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.895</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.242</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.082</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.927</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.497</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.189</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.105</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.435</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.433</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.410</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.400</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.851</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.164</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.567</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.153</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.557</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.022</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.442</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.010</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.432</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.738584e-88</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-88.131600</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-202.930509</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.609312e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.784840</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.556277</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.202119e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.305607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.216611</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.116303e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.065590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.571707</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.259205e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.413643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.767959</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000132004</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1844 0.9906 0.4671</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1106</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.9266 -84.8853 -91.3307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9418 -6.3561 -5.1862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.4543 -7.5045 -13.9498 -3.9418 -6.3561 -5.1862</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.0647 8.9282 1.9291 7.5086 -0.8875 -15.9912 -7.8346 -2.6888 -1.4223 -7.6060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4090.5592 -757.8804 -206.9974 28.4002 -102.5624 4.1395 -15.4726 -3.4925 2.2894 -881.0055 -836.1345 -170.8464 -35.2689 -19.1250 -9.8661</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="123">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="55">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-686.6436083</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.536E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.422E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2346177</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2493411</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0648767 -0.2863467 0.3236079</array>
                  <array dataType="xsd:double"
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</module>
