<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.14801"
                        y3="1.86123"
                        z3="0.09523"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.06065"
                        y3="-0.94562"
                        z3="-0.46454"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.34262"
                        y3="-2.27062"
                        z3="0.92644"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.07166"
                        y3="-1.69793"
                        z3="1.01564"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.61588"
                        y3="2.20026"
                        z3="-0.35868"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6115"
                        y3="2.08184"
                        z3="0.79801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.54772"
                        y3="0.98757"
                        z3="-0.47441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40723"
                        y3="1.25716"
                        z3="0.43481"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.82435"
                        y3="-0.28843"
                        z3="-0.92325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.52061"
                        y3="-0.11411"
                        z3="0.15006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85538"
                        y3="-0.76746"
                        z3="0.12946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85928"
                        y3="1.85887"
                        z3="0.39973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.61822"
                        y3="-0.88301"
                        z3="-0.14407"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.00058"
                        y3="1.10574"
                        z3="0.09814"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.87595"
                        y3="-0.2854"
                        z3="-0.17099"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.4087"
                        y3="1.19019"
                        z3="-0.15735"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.00721"
                        y3="-2.39073"
                        z3="-0.5415"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.22784"
                        y3="3.11226"
                        z3="-0.21232"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07115"
                        y3="2.35315"
                        z3="-1.31141"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.10457"
                        y3="1.63381"
                        z3="1.68819"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.30306"
                        y3="3.09786"
                        z3="1.11864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.3560"
                        y3="1.21456"
                        z3="-1.19786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.05476"
                        y3="0.80342"
                        z3="0.49459"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.28521"
                        y3="-0.11221"
                        z3="-1.87614"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.57114"
                        y3="-1.08514"
                        z3="-1.13352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9804"
                        y3="2.92172"
                        z3="0.60873"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.49959"
                        y3="-1.94691"
                        z3="-0.34265"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3985"
                        y3="0.73623"
                        z3="-1.15449"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.59377"
                        y3="0.43635"
                        z3="0.61458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1211"
                        y3="2.02014"
                        z3="-0.0957"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0627"
                        y3="-2.64377"
                        z3="-0.70099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.39667"
                        y3="-2.70154"
                        z3="-1.39415"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6391"
                        y3="-2.8127"
                        z3="0.39842"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.32295"
                        y3="-2.95469"
                        z3="1.67264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C13H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</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/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/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-7698.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=000286888.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 14 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 16 15 17 4 34 11 6 7 18 19 8 20 21 9 22 23 10 12 11 24 25 11 13 14 26 15 27 15 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3738 1.4503 1.3877 1.4482 1.3969 1.0125 1.303 1.5365 1.5337 1.108 1.1081 1.5041 1.1119 1.1092 1.5339 1.1083 1.109 1.4051 1.4026 1.5088 1.1089 1.112 1.4862 1.4052 1.4003 1.09 1.3927 1.0888 1.4224 1.0957 1.0947 1.0955 1.097 1.0938 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 15 4 3 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 10 7 7 7 11 11 24 8 8 11 4 4 9 8 8 14 10 10 15 1 1 12 2 2 13 1 1 1 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">16 17 34 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 12 12 11 24 25 24 25 25 11 13 13 9 10 10 14 26 26 15 27 27 12 15 15 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.1604 117.0342 102.2542 113.6 113.1432 108.9676 109.6676 108.979 110.0536 105.7549 112.573 110.1143 109.1965 109.114 110.4504 105.1293 113.1595 109.2949 110.0678 108.863 109.4594 105.7194 121.2935 119.5908 119.1073 111.2721 110.3966 109.5487 109.7403 109.6169 106.1329 120.2839 120.7319 118.9732 126.4858 116.9715 116.5422 120.7058 120.9213 118.3727 120.0746 118.9834 120.9409 112.6709 127.6341 119.6934 124.8146 115.5016 119.678 110.0053 110.0454 101.826 110.9773 111.7869 111.8436 101.6772 110.2174 110.5873 110.9881 111.0789 111.8568</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">16 16 14 14 14 17 17 15 15 15 34 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 6 6 12 12 6 6 10 10 7 7 24 24 25 25 8 8 13 13 8 8 11 11 8 8 26 26 10 10 27 27 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">14 14 16 16 16 15 15 17 17 17 4 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">12 15 28 29 30 13 14 31 32 33 11 9 10 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 11 13 11 13 14 26 14 26 4 10 4 10 4 10 4 9 4 9 15 27 15 27 1 15 1 15 2 14 2 14 2 13 2 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">177.8801 -2.5931 61.5123 -61.062 -179.8163 -10.0948 170.7812 -175.7509 66.4825 -57.7205 179.8174 0.1819 -179.5354 82.1372 -39.861 -154.8109 -156.4705 81.5313 -33.4186 -41.1462 -163.1444 81.9057 -68.7309 169.7805 54.0908 169.8832 48.3946 -67.2951 54.3392 -67.1494 177.1609 -65.3192 115.7487 57.2433 -121.6888 172.333 -6.5991 67.0207 -55.0834 -171.61 -171.248 66.6479 -49.8787 -56.1378 -178.2418 65.2315 3.3721 -177.8491 -177.6907 1.0881 178.3521 -1.48 -0.6034 179.5644 97.7483 -82.5334 -139.7683 39.9501 -23.5812 156.1372 -116.5283 63.7258 64.6715 -115.0744 -0.7341 178.8947 178.0605 -2.3107 179.3422 -0.2264 -0.8214 179.61 -179.2009 -0.111 1.1776 -179.7324 0.2622 -178.9099 179.7595 0.5874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8480 LenP2D= 27968.</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= 204 RedAO= T EigKep= 3.16D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 39 out of a maximum of 186</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="96">0.00169 0.00394 0.00450 0.00570 0.00678 0.00882 0.01135 0.01388 0.01516 0.01706 0.01778 0.01975 0.01988 0.02035 0.02058 0.02099 0.02111 0.02518 0.03065 0.03155 0.04168 0.04451 0.04724 0.04775 0.04983 0.05712 0.05847 0.07258 0.08537 0.08590 0.09115 0.09565 0.09929 0.10080 0.10214 0.10595 0.10763 0.11860 0.12549 0.13630 0.14552 0.15631 0.15872 0.15990 0.16025 0.16085 0.16165 0.16300 0.16428 0.17050 0.21472 0.22762 0.23485 0.23622 0.23783 0.24335 0.24752 0.26913 0.27305 0.27536 0.28472 0.29283 0.30270 0.31318 0.31665 0.32048 0.32404 0.32470 0.32693 0.32702 0.32744 0.32797 0.32826 0.32989 0.33809 0.34041 0.34190 0.34275 0.34365 0.34468 0.34696 0.34886 0.35388 0.38545 0.39293 0.40969 0.41945 0.44222 0.44397 0.44880 0.45554 0.46258 0.50560 0.55597 0.62171 0.71054</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.28646378D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00126058 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000125 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.65399 2.79293 2.66109 2.76864 2.79530 1.87323 2.49942 2.93269 2.91798 2.09452 2.09473 2.88424 2.09907 2.08993 2.93414 2.09363 2.09377 2.69384 2.67369 2.87193 2.09367 2.08441 2.82721 2.68234 2.66633 2.06979 2.66539 2.06560 2.69868 2.08135 2.09260 2.08014 2.07889 2.09200 2.09219 2.06365 2.04719 1.76766 1.94504 1.99341 1.88601 1.91145 1.89050 1.91594 1.86164 2.03889 1.88237 1.89265 1.90367 1.88507 1.85267 1.99550 1.90297 1.91289 1.87898 1.90687 1.86171 2.15130 2.07320 2.05467 2.00485 1.89304 1.90247 1.88271 1.89022 1.88746 2.13208 2.09049 2.06032 2.18009 2.00042 2.09929 2.14749 2.09890 2.03670 2.12553 2.05263 2.10485 2.03091 2.17721 2.07304 2.16478 2.04308 2.07501 1.93971 1.92471 1.82740 1.91846 1.93503 1.91688 1.83446 1.94023 1.94402 1.91516 1.91619 1.91243 2.33128 -0.87978 1.11485 -1.01720 -3.07821 0.01222 -3.10182 3.12694 1.05605 -1.08215 -3.12005 -0.02361 -3.07677 1.31032 -0.83985 -2.83907 -2.86792 1.26509 -0.73413 -0.84643 -2.99660 1.28737 -1.15046 3.02888 0.99701 3.03028 0.92645 -1.10543 1.00387 -1.09997 -3.13184 -1.06466 2.17548 1.07451 -1.96853 3.08079 0.03775 1.16194 -0.94563 -2.99691 -3.00413 1.17148 -0.87980 -0.98878 -3.09636 1.13555 0.13538 -3.03309 -3.10378 0.01093 3.04894 -0.07739 0.00043 -3.12591 1.92461 -1.31010 -2.24535 0.80313 -0.20637 2.84211 -2.32550 0.90006 0.84253 -2.21509 -0.02025 3.14125 3.09556 -0.02613 3.07345 -0.00302 -0.08290 3.12382 -3.09610 0.01747 0.02500 3.13857 0.03917 -3.07635 3.10975 -0.00577</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">-0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">-0.00009 -0.00006 0.00010 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00039 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00004 0.00005 0.00001 -0.00006 0.00005 0.00000 -0.00005 -0.00020 0.00027 -0.00007 -0.00007 0.00006 0.00001 0.00001 0.00011 -0.00003 -0.00012 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00228 0.00241 0.00171 0.00178 0.00173 -0.00035 -0.00033 0.00011 0.00012 0.00011 -0.00003 0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 -0.00005 -0.00008 -0.00008 -0.00011 -0.00010 -0.00013 -0.00008 -0.00007 -0.00010 -0.00010 -0.00009 -0.00012 0.00010 0.00011 0.00012 0.00013 0.00014 0.00015 0.00008 0.00006 0.00005 0.00006 0.00005 0.00004 0.00009 0.00007 0.00006 0.00002 0.00005 0.00001 0.00004 0.00001 0.00005 0.00001 0.00005 0.00004 0.00009 0.00005 0.00010 0.00008 0.00013 -0.00010 -0.00014 -0.00012 -0.00017 -0.00006 -0.00003 -0.00003 -0.00001 0.00009 -0.00005 0.00006 -0.00009 0.00004 0.00002 0.00002 0.00000 -0.00012 -0.00010 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">-0.00007 0.00000 0.00005 -0.00002 -0.00012 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00018 0.00009 0.00002 0.00003 0.00007 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00003 0.00000 -0.00005 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00005 0.00004 0.00000 -0.00005 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00010 -0.00004 -0.00008 -0.00001 -0.00004 0.00006 -0.00002 -0.00005 0.00007 0.00001 0.00007 -0.00008 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00021 -0.00006 -0.00083 -0.00079 -0.00071 0.00033 0.00021 0.00005 0.00007 0.00005 0.00056 0.00015 0.00027 -0.00014 -0.00011 -0.00011 -0.00012 -0.00008 -0.00009 -0.00015 -0.00011 -0.00012 0.00026 0.00021 0.00022 0.00024 0.00020 0.00021 0.00026 0.00022 0.00022 -0.00023 -0.00008 -0.00029 -0.00014 -0.00027 -0.00012 0.00003 0.00006 0.00002 0.00004 0.00007 0.00003 0.00004 0.00007 0.00003 0.00029 0.00019 0.00014 0.00004 -0.00008 -0.00016 0.00006 -0.00002 -0.00016 -0.00028 -0.00020 -0.00032 -0.00017 -0.00029 -0.00009 0.00002 0.00001 0.00012 -0.00008 -0.00009 -0.00017 -0.00018 -0.00038 -0.00013 -0.00030 -0.00006 -0.00012 0.00001 -0.00011 0.00002 0.00047 0.00036 0.00021 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00016 -0.00006 0.00015 -0.00004 -0.00012 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00011 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00057 0.00007 0.00004 0.00003 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00006 -0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00005 -0.00005 0.00002 -0.00003 0.00000 0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00005 0.00007 0.00001 -0.00001 -0.00001 0.00008 0.00002 -0.00010 0.00003 0.00002 -0.00005 -0.00009 0.00023 -0.00015 -0.00009 0.00002 0.00007 -0.00001 0.00007 0.00004 -0.00011 0.00010 -0.00008 -0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00001 0.00249 0.00236 0.00088 0.00099 0.00102 -0.00002 -0.00013 0.00017 0.00018 0.00016 0.00052 0.00018 0.00025 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00020 0.00015 0.00011 0.00009 0.00017 0.00013 0.00011 0.00016 0.00013 0.00010 -0.00013 0.00002 -0.00017 -0.00001 -0.00013 0.00003 0.00010 0.00012 0.00007 0.00010 0.00012 0.00007 0.00012 0.00014 0.00009 0.00031 0.00024 0.00015 0.00008 -0.00007 -0.00011 0.00008 0.00003 -0.00012 -0.00019 -0.00015 -0.00023 -0.00009 -0.00016 -0.00018 -0.00012 -0.00011 -0.00005 -0.00014 -0.00012 -0.00021 -0.00019 -0.00029 -0.00018 -0.00025 -0.00014 -0.00007 0.00003 -0.00009 0.00002 0.00035 0.00026 0.00022 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.65382 2.79287 2.66124 2.76860 2.79518 1.87323 2.49946 2.93266 2.91795 2.09454 2.09473 2.88428 2.09906 2.08994 2.93418 2.09364 2.09377 2.69388 2.67363 2.87192 2.09367 2.08442 2.82717 2.68229 2.66644 2.06980 2.66540 2.06559 2.69871 2.08132 2.09262 2.08016 2.07890 2.09202 2.09220 2.06422 2.04726 1.76770 1.94507 1.99347 1.88597 1.91143 1.89048 1.91593 1.86165 2.03895 1.88231 1.89263 1.90368 1.88506 1.85271 1.99549 1.90294 1.91291 1.87903 1.90682 1.86174 2.15127 2.07320 2.05468 2.00479 1.89303 1.90247 1.88274 1.89022 1.88750 2.13206 2.09044 2.06039 2.18011 2.00041 2.09928 2.14757 2.09892 2.03660 2.12556 2.05265 2.10480 2.03082 2.17744 2.07289 2.16469 2.04310 2.07508 1.93970 1.92478 1.82744 1.91834 1.93512 1.91680 1.83444 1.94028 1.94403 1.91513 1.91618 1.91242 2.33377 -0.87742 1.11573 -1.01622 -3.07719 0.01220 -3.10195 3.12711 1.05624 -1.08199 -3.11953 -0.02343 -3.07652 1.31015 -0.84002 -2.83924 -2.86811 1.26491 -0.73431 -0.84662 -2.99679 1.28717 -1.15031 3.02900 0.99710 3.03045 0.92658 -1.10532 1.00403 -1.09984 -3.13174 -1.06479 2.17550 1.07434 -1.96855 3.08066 0.03777 1.16204 -0.94552 -2.99684 -3.00403 1.17160 -0.87973 -0.98866 -3.09622 1.13564 0.13569 -3.03286 -3.10363 0.01101 3.04887 -0.07751 0.00050 -3.12587 1.92449 -1.31029 -2.24550 0.80291 -0.20646 2.84195 -2.32568 0.89994 0.84242 -2.21514 -0.02039 3.14113 3.09535 -0.02632 3.07316 -0.00321 -0.08314 3.12367 -3.09618 0.01750 0.02491 3.13858 0.03952 -3.07609 3.10997 -0.00564</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">0.000055 0.000010 0.009413 0.001261</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">-5.264414e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 16 15 17 4 34 11 6 7 18 19 8 20 21 9 22 23 10 12 11 24 25 11 13 14 26 15 27 15 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4044 1.478 1.4082 1.4651 1.4792 0.9913 1.3226 1.5519 1.5441 1.1084 1.1085 1.5263 1.1108 1.1059 1.5527 1.1079 1.108 1.4255 1.4149 1.5198 1.1079 1.103 1.4961 1.4194 1.411 1.0953 1.4105 1.0931 1.4281 1.1014 1.1074 1.1008 1.1001 1.107 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 15 4 3 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 10 7 7 7 11 11 24 8 8 11 4 4 9 8 8 14 10 10 15 1 1 12 2 2 13 1 1 1 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">16 17 34 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 12 12 11 24 25 24 25 25 11 13 13 9 10 10 14 26 26 15 27 27 12 15 15 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.2384 117.2953 101.2795 111.4425 114.214 108.0604 109.5182 108.3175 109.775 106.6638 116.82 107.852 108.4411 109.0723 108.0068 106.1501 114.3338 109.032 109.6005 107.6579 109.2558 106.6683 123.2604 118.7855 117.7237 114.8692 108.4631 109.0035 107.8716 108.3015 108.1434 122.1591 119.7761 118.0476 124.9101 114.6159 120.2805 123.042 120.2584 116.6943 121.7838 117.6069 120.5993 116.3628 124.7447 118.7764 124.0328 117.0598 118.8891 111.1372 110.278 104.7022 109.9194 110.8689 109.8289 105.1069 111.1669 111.3843 109.7304 109.7894 109.5739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">16 16 14 14 14 17 17 15 15 15 34 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 6 6 12 12 6 6 10 10 7 7 24 24 25 25 8 8 13 13 8 8 11 11 8 8 26 26 10 10 27 27 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 14 16 16 16 15 15 17 17 17 4 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">12 15 28 29 30 13 14 31 32 33 11 9 10 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 11 24 25 11 24 25 11 24 25 11 13 11 13 14 26 14 26 4 10 4 10 4 10 4 9 4 9 15 27 15 27 1 15 1 15 2 14 2 14 2 13 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">133.5728 -50.4075 63.8762 -58.2815 -176.3685 0.7003 -177.7211 179.1605 60.5074 -62.0027 -178.7656 -1.3528 -176.2857 75.0759 -48.1196 -162.6665 -164.32 72.4845 -42.0623 -48.4968 -171.6923 73.7608 -65.9166 173.5423 57.1244 173.6225 53.0814 -63.3364 57.5176 -63.0234 -179.4413 -61.0006 124.646 61.5647 -112.7887 176.5162 2.1627 66.5742 -54.1809 -171.7104 -172.1241 67.1209 -50.4086 -56.6532 -177.4082 65.0623 7.7567 -173.7835 -177.8337 0.6262 174.6915 -4.4342 0.0245 -179.1012 110.272 -75.0631 -128.6489 46.0161 -11.8241 162.8408 -133.2412 51.5699 48.2735 -126.9154 -1.1601 179.9803 177.3626 -1.4971 176.0957 -0.1733 -4.7496 178.9814 -177.3936 1.0007 1.4324 179.8267 2.2442 -176.2616 178.1753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.148014"
                                 y3="1.861228"
                                 z3="0.095227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.060648"
                                 y3="-0.945615"
                                 z3="-0.464542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.342623"
                                 y3="-2.270624"
                                 z3="0.926437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.071656"
                                 y3="-1.697928"
                                 z3="1.015639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.615883"
                                 y3="2.200258"
                                 z3="-0.358678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.611503"
                                 y3="2.081842"
                                 z3="0.79801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.547722"
                                 y3="0.987574"
                                 z3="-0.474409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.407232"
                                 y3="1.257163"
                                 z3="0.43481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.824346"
                                 y3="-0.288434"
                                 z3="-0.923251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.520607"
                                 y3="-0.114114"
                                 z3="0.150057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.855381"
                                 y3="-0.767461"
                                 z3="0.129456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.859284"
                                 y3="1.858868"
                                 z3="0.399734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.618217"
                                 y3="-0.883005"
                                 z3="-0.144069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.000584"
                                 y3="1.105741"
                                 z3="0.098141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.875945"
                                 y3="-0.285401"
                                 z3="-0.170992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.408696"
                                 y3="1.190193"
                                 z3="-0.157346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.007215"
                                 y3="-2.390734"
                                 z3="-0.541498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.227836"
                                 y3="3.112263"
                                 z3="-0.212318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.071149"
                                 y3="2.353146"
                                 z3="-1.311412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.104566"
                                 y3="1.633808"
                                 z3="1.688192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.303058"
                                 y3="3.097858"
                                 z3="1.118638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.356003"
                                 y3="1.214561"
                                 z3="-1.19786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.05476"
                                 y3="0.803423"
                                 z3="0.494586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.285215"
                                 y3="-0.112211"
                                 z3="-1.876135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.571136"
                                 y3="-1.085144"
                                 z3="-1.133517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.980399"
                                 y3="2.921724"
                                 z3="0.608734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.499592"
                                 y3="-1.946906"
                                 z3="-0.342654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.398504"
                                 y3="0.736234"
                                 z3="-1.15449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.593765"
                                 y3="0.436353"
                                 z3="0.614582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.121095"
                                 y3="2.020142"
                                 z3="-0.095695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.062701"
                                 y3="-2.643774"
                                 z3="-0.70099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.396666"
                                 y3="-2.701542"
                                 z3="-1.394145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.639099"
                                 y3="-2.812699"
                                 z3="0.398419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.322948"
                                 y3="-2.954688"
                                 z3="1.672635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.863449 0.000000 7.738959 6.685234 0.000000 6.384333 5.394206 1.396888 0.000000 5.791673 6.490819 4.708339 4.169027 0.000000 4.816179 5.708636 4.685854 3.813891 1.536466 0.000000 6.776477 6.885337 3.552505 3.407482 1.533728 2.562307 0.000000 3.622152 4.205622 4.615571 3.440964 2.529267 1.504087 3.280554 0.000000 6.428641 5.939314 2.760260 2.512471 2.560427 3.170479 1.533926 3.174215 0.000000 4.166985 3.727534 3.635530 2.379801 3.163117 2.536162 3.281326 1.405112 2.547468 0.000000 5.652003 4.954989 2.259771 1.303021 3.102256 2.936830 2.511736 2.507883 1.508825 1.486240 0.000000 2.308899 3.668529 5.914909 4.649790 3.573307 2.512594 4.576569 1.402620 4.464339 2.420557 3.786827 0.000000 3.740047 2.464162 4.331250 3.040467 4.473474 3.827464 4.578563 2.442737 3.579369 1.405213 2.491356 2.805655 0.000000 1.373814 2.376638 6.374620 5.028469 4.766384 3.806542 5.579021 2.435950 5.125126 2.801276 4.286996 1.400259 2.434074 0.000000 2.509392 1.387651 5.690247 4.357394 5.137144 4.324939 5.579309 2.821240 4.760109 2.424020 3.774314 2.440741 1.392744 1.422408 0.000000 1.450310 2.544264 8.557733 7.191112 7.099681 6.160401 7.965310 4.852659 7.422253 5.108203 6.569119 3.654557 4.320423 2.423099 2.931278 0.000000 4.301677 1.448153 6.518413 5.357199 7.261533 6.567402 7.374596 5.091049 6.210677 4.255206 5.170110 4.853725 2.852807 3.694290 2.418568 3.864552 0.000000 6.504701 7.488326 5.503218 5.097310 1.107999 2.166809 2.164560 3.437438 3.497566 4.227282 4.129492 4.318583 5.546075 5.608823 6.131428 7.874897 8.322692 0.000000 5.427732 6.159087 5.291868 4.671870 1.108067 2.175900 2.178446 2.649356 2.774152 3.259976 3.443958 3.429252 4.366698 4.485741 4.882831 6.683765 6.991920 1.766972 0.000000 5.493528 6.161747 4.166251 3.399099 2.184488 1.111877 2.679022 2.143308 3.321556 2.816029 2.873646 3.239627 4.135828 4.433889 4.794204 6.784201 6.877409 2.656973 3.084832 0.000000 4.731666 6.156140 5.746074 4.858077 2.170635 1.109157 3.468373 2.158306 4.236815 3.444872 4.027932 2.593770 4.597064 3.990488 4.818262 6.155604 7.173503 2.340176 2.655128 1.763590 0.000000 7.642024 7.759564 4.205483 4.312819 2.168834 3.502564 1.108252 4.273198 2.163418 4.276976 3.455906 5.492418 5.500284 6.488271 6.491650 8.826280 8.224715 2.417711 2.555353 3.684295 4.270064 0.000000 7.290980 7.389729 3.184870 3.234340 2.179352 2.774153 1.109031 3.676128 2.171712 3.667535 2.727318 5.027006 5.008856 6.075834 6.066448 8.497335 7.819693 2.552305 3.098061 2.432589 3.636721 1.767528 0.000000 6.107430 5.591548 3.692055 3.304915 2.785593 3.524033 2.183641 3.277571 1.108921 2.686875 2.153255 4.353459 3.467577 4.873320 4.500307 7.032705 5.914621 3.748874 2.538252 3.973115 4.498649 2.551185 3.096771 0.000000 7.438945 6.666900 2.387675 2.691248 3.508098 4.195326 2.175116 4.237492 1.112049 3.449085 2.154028 5.535945 4.309356 6.112366 5.588983 8.355105 6.732737 4.310996 3.755455 4.183966 5.264398 2.430802 2.539940 1.775295 0.000000 2.467164 4.520583 6.763870 5.551738 3.793368 2.731151 5.041628 2.174059 5.208472 3.417560 4.677760 1.089960 3.895363 2.144592 3.419887 3.916414 5.801140 4.291815 3.649957 3.512971 2.346317 5.886881 5.463795 5.103290 6.309271 0.000000 4.659159 2.752535 4.059310 2.918607 5.187043 4.689205 5.000928 3.419479 3.759812 2.154692 2.675794 3.894154 1.088758 3.430150 2.164351 5.015658 2.554348 6.285372 5.102710 4.871087 5.552888 5.856881 5.385852 3.670534 4.235437 4.983962 0.000000 2.095502 2.257101 8.561337 7.245521 7.209598 6.460890 7.979235 5.088452 7.298834 5.159708 6.559016 4.025170 4.234791 2.730502 2.893840 1.095664 3.476978 8.043274 6.670490 7.153768 6.576640 8.767672 8.612876 6.775893 8.175146 4.423660 4.802065 0.000000 2.095279 2.329118 8.391140 7.010267 7.485828 6.422354 8.232470 5.071096 7.610428 5.164843 6.578450 4.002007 4.256905 2.727523 2.919692 1.094714 3.441814 8.307930 7.197543 6.888699 6.489237 9.164546 8.657143 7.336550 8.487427 4.385603 4.833061 1.804902 0.000000 1.988656 3.630042 9.544105 8.172807 7.743541 6.791936 8.738307 5.605887 8.315311 6.036907 7.516159 4.293541 5.357846 3.257498 3.981482 1.095504 4.911523 8.420866 7.301865 7.452629 6.626147 9.574921 9.274974 7.910141 9.288421 4.295862 6.095634 1.814278 1.814100 0.000000 4.665368 1.985891 7.591217 6.439858 8.257440 7.534921 8.435435 6.040501 7.282063 5.303789 6.263696 5.634471 3.908317 4.353137 3.259559 3.887745 1.097050 9.301757 7.935108 7.876616 8.066521 9.274061 8.899761 6.934394 7.803325 6.495439 3.648256 3.426789 3.391156 4.820653 0.000000 4.858150 2.094830 6.205661 5.174959 7.086994 6.614509 7.056291 5.184425 5.770944 4.194023 4.913444 5.136038 2.834193 4.108431 2.757715 4.552311 1.093791 8.175088 6.746709 6.968296 7.323597 7.808516 7.581094 5.371867 6.188322 6.135019 2.296519 3.985360 4.325345 5.603819 1.805401 0.000000 4.711318 2.099621 6.029399 4.880050 7.301902 6.494907 7.313047 5.083821 6.161814 4.162666 4.945269 4.999128 2.846397 3.981462 2.700716 4.411745 1.094079 8.360568 7.196938 6.628521 7.141008 8.227903 7.608767 6.059299 6.625579 5.973201 2.424103 4.254640 3.797866 5.455346 1.806621 1.812296 0.000000 8.219161 7.025254 1.012493 1.891249 5.585664 5.390793 4.494636 5.270038 3.754482 4.270857 3.052723 6.502435 4.808853 6.877944 6.128013 8.961428 6.729888 6.353738 6.216481 4.747525 6.404700 5.166196 4.005839 4.663725 3.381018 7.360903 4.437209 9.013122 8.677153 9.958804 7.763928 6.494860 6.098343 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7873031 0.3025299 0.2343160</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.95195 -9.94881 -9.92815 -9.92551 -9.89858 -9.89754 -9.89728 -9.89223 -9.89010 -9.88708 -9.88634 -9.88622 -1.00015 -0.98424 -0.96324 -0.80461 -0.76945 -0.72991 -0.69280 -0.68585 -0.66492 -0.63756 -0.61805 -0.57671 -0.55857 -0.53898 -0.50870 -0.49740 -0.47320 -0.45738 -0.44228 -0.42638 -0.42458 -0.42121 -0.39991 -0.39401 -0.39238 -0.38805 -0.37590 -0.37072 -0.36414 -0.35602 -0.35092 -0.33756 -0.33073 -0.31834 -0.30850 -0.29983 -0.28766 -0.28420 -0.27859 -0.27172 -0.25922 -0.25188 -0.21060 -0.20937 -0.19974 -0.16433</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.03731 -0.02196 -0.00287 0.03766 0.03936 0.07195 0.08925 0.09768 0.10548 0.10603 0.11577 0.11915 0.12277 0.13065 0.13183 0.14075 0.14273 0.15777 0.16665 0.16940 0.17191 0.18045 0.18772 0.19645 0.19778 0.20110 0.21774 0.22005 0.22142 0.22594 0.22933 0.24072 0.24713 0.25642 0.26734 0.27264 0.28004 0.28603 0.29325 0.30171 0.30757 0.31217 0.31965 0.32677 0.33687 0.35298 0.36202 0.36866 0.37771 0.37944 0.39710 0.40148 0.40783 0.42096 0.42407 0.42556 0.42828 0.43486 0.44994 0.46140 0.46513 0.48108 0.48831 0.50020 0.50906 0.51950 0.52945 0.55018 0.56357 0.56986 0.58018 0.59298 0.60171 0.62902 0.63082 0.64945 0.65731 0.66846 0.69489 0.72216 0.73933 0.75430 0.76612 0.78041 0.78794 0.83190 0.84044 0.85489 0.86905 0.87529 0.89881 0.92397 0.96026 0.97692 0.98997 1.00202 1.02592 1.04058 1.04764 1.05357 1.07414 1.09645 1.10470 1.11258 1.12625 1.12714 1.12831 1.14124 1.14946 1.16275 1.16826 1.17124 1.21282 1.24662 1.32246 1.33406 1.36835 1.39862 1.43001 1.46606 1.50218 1.65054 1.80127 1.83026 22.30779 22.51947 22.52279 22.55435 22.58075 22.62410 22.62938 22.66036 22.68472 22.70627 22.72369 22.75451 22.84243 31.49904 41.46699 41.57089 41.58677</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13228 0.85939 0.94339 0.89127 0.97120 1.17160 1.30915 0.13317 0.37444 0.46909 1.13227 0.85940 0.93946 0.89957 1.13452 1.00972 1.31095 0.34735 0.18226 0.48052 1.13246 0.85929 0.95916 0.93403 1.04656 1.15006 1.20375 0.33097 0.37773 0.42073 1.16010 0.82986 0.92346 0.77455 0.83833 0.92214 1.04536 0.06404 0.19708 0.28798 1.17429 0.81423 0.72600 0.61783 0.88480 0.88920 0.88691 0.11083 0.14710 0.13703 1.17423 0.81413 0.72002 0.69363 0.88855 0.91223 0.88878 0.14002 0.21687 0.14613 1.17430 0.81423 0.72697 0.61801 0.88375 0.85162 0.92159 0.15534 0.04331 0.20800 1.17434 0.81383 0.75312 0.39906 0.91708 0.90646 0.78364 -0.10538 -0.23267 0.17612 1.17423 0.81418 0.72296 0.66377 0.90324 0.90239 0.88357 0.13751 0.13853 0.17306 1.17425 0.81378 0.74728 0.43862 0.89705 0.91582 0.82575 -0.08870 -0.20527 0.19437 1.17436 0.81380 0.76468 0.41099 0.91062 0.82707 0.83581 0.06028 0.12128 0.12871 1.17430 0.81395 0.74719 0.55964 0.91311 0.93245 0.80325 0.17161 0.24382 0.26124 1.17426 0.81391 0.74410 0.55419 0.90561 0.94046 0.81382 0.08814 0.21434 0.28747 1.17436 0.81389 0.77107 0.30865 0.82714 0.90143 0.83912 -0.03580 0.01645 0.18841 1.17433 0.81392 0.76604 0.29175 0.83434 0.88509 0.85687 0.00670 -0.05611 0.20588 1.17434 0.81418 0.75428 0.67188 0.73515 0.93635 0.97206 0.08959 0.15667 0.19970 1.17433 0.81427 0.75127 0.68048 0.98206 0.69245 0.97466 0.22142 0.05740 0.18862 0.51562 0.27839 0.51291 0.27768 0.50950 0.27727 0.51514 0.26626 0.51508 0.26981 0.51265 0.27027 0.51060 0.26925 0.50734 0.24861 0.51474 0.21639 0.51644 0.21439 0.51508 0.24997 0.51633 0.25618 0.51859 0.26304 0.51530 0.24690 0.51773 0.25708 0.51605 0.25326 0.47439 0.15207</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4711 -2.0990 -0.6105</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2362</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.5069 -91.7032 -100.1948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2173 -3.0335 -0.8087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6281 2.4317 -6.0598 -7.2173 -3.0335 -0.8087</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.7107 -85.5151 -7.5460 -9.1887 -36.5415 1.4001 -11.5260 -27.3953 10.3167 13.5999</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3894.8777 -1467.3145 -326.7914 -30.0045 40.5062 -23.4136 -40.3645 65.7261 -26.2667 -858.2417 -704.8370 -290.0371 -51.8291 -38.9799 19.2477</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.271459"
                                 y3="1.802403"
                                 z3="-0.354852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.090576"
                                 y3="-1.050484"
                                 z3="-0.62378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.174841"
                                 y3="-2.534294"
                                 z3="0.832256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.85806"
                                 y3="-1.862755"
                                 z3="0.888727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.75786"
                                 y3="2.262765"
                                 z3="-0.327204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.528709"
                                 y3="2.225505"
                                 z3="0.619493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.661447"
                                 y3="1.013567"
                                 z3="-0.241386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.373167"
                                 y3="1.315349"
                                 z3="0.212244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.989404"
                                 y3="-0.297122"
                                 z3="-0.732571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.50537"
                                 y3="-0.095965"
                                 z3="0.061186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.832914"
                                 y3="-0.78284"
                                 z3="0.125496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.921599"
                                 y3="1.872155"
                                 z3="0.088314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.644767"
                                 y3="-0.888733"
                                 z3="-0.190798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.070477"
                                 y3="1.096759"
                                 z3="-0.175605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.927272"
                                 y3="-0.316566"
                                 z3="-0.321975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.477473"
                                 y3="1.320826"
                                 z3="0.350811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.940881"
                                 y3="-2.49387"
                                 z3="-0.825638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.36633"
                                 y3="3.151455"
                                 z3="-0.065504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.416505"
                                 y3="2.407661"
                                 z3="-1.371815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.885296"
                                 y3="1.929717"
                                 z3="1.62904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.134434"
                                 y3="3.253727"
                                 z3="0.721546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.566326"
                                 y3="1.179099"
                                 z3="-0.858832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.009081"
                                 y3="0.877251"
                                 z3="0.801773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.605397"
                                 y3="-0.131401"
                                 z3="-1.75852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.748712"
                                 y3="-1.09607"
                                 z3="-0.774907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.072988"
                                 y3="2.94993"
                                 z3="0.211332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.502696"
                                 y3="-1.966987"
                                 z3="-0.300263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.768355"
                                 y3="0.317778"
                                 z3="0.000992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.30099"
                                 y3="1.302706"
                                 z3="1.443861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.255999"
                                 y3="2.060982"
                                 z3="0.110502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.952351"
                                 y3="-2.856886"
                                 z3="-1.06094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.259886"
                                 y3="-2.710762"
                                 z3="-1.671063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.566968"
                                 y3="-2.992798"
                                 z3="0.089247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.034087"
                                 y3="-3.290003"
                                 z3="1.458129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.871238 0.000000 7.859450 6.601301 0.000000 6.425872 5.237982 1.479211 0.000000 6.046932 6.728282 4.952777 4.394092 0.000000 4.916297 5.797898 5.040904 4.110332 1.551913 0.000000 6.978562 7.070809 3.738557 3.578070 1.544128 2.599707 0.000000 3.720500 4.277104 4.801411 3.572518 2.622090 1.526274 3.333112 0.000000 6.614309 6.127442 2.736423 2.521855 2.602106 3.213309 1.552678 3.215188 0.000000 4.247508 3.783003 3.696765 2.374056 3.284535 2.597721 3.359082 1.425519 2.615519 0.000000 5.741850 4.987364 2.316866 1.322638 3.214992 3.063774 2.589442 2.557495 1.519760 1.496097 0.000000 2.392301 3.708552 6.062266 4.724057 3.723392 2.531999 4.674418 1.414854 4.547039 2.431146 3.825928 0.000000 3.764125 2.489100 4.282980 2.894518 4.639872 3.883175 4.707948 2.461018 3.721655 1.419433 2.500032 2.788734 0.000000 1.404429 2.419114 6.458613 5.032388 4.969445 3.854917 5.732905 2.483869 5.277832 2.848446 4.342812 1.410961 2.444393 0.000000 2.509572 1.408190 5.681735 4.264415 5.348218 4.392299 5.745391 2.870637 4.933829 2.472493 3.815316 2.443402 1.410461 1.428082 0.000000 1.477954 2.914862 8.582054 7.110803 7.327823 6.079873 8.166218 4.852623 7.716588 5.188439 6.655611 3.607923 4.457031 2.474056 3.104387 0.000000 4.334614 1.465100 6.336585 5.134899 7.439735 6.658689 7.498947 5.154636 6.324765 4.291043 5.159594 4.896425 2.872565 3.751368 2.453922 4.277505 0.000000 6.779668 7.723962 5.759373 5.322380 1.108373 2.168744 2.165316 3.522420 3.532666 4.329767 4.226880 4.477343 5.694533 5.813154 6.333653 8.065343 8.498730 0.000000 5.809775 6.545706 5.464058 4.863987 1.108482 2.187846 2.184319 2.806709 2.837728 3.460358 3.572368 3.682619 4.651064 4.825183 5.233734 7.188573 7.281820 1.778158 0.000000 5.526677 6.222226 4.714360 3.864149 2.167759 1.110779 2.737250 2.161317 3.428568 2.909597 3.101831 3.202469 4.201986 4.427042 4.836105 6.518393 6.991821 2.560778 3.084760 0.000000 4.762023 6.179550 6.138135 5.170103 2.171956 1.105942 3.511602 2.143880 4.261912 3.471633 4.139688 2.556755 4.599771 3.965960 4.817672 5.947020 7.213656 2.368811 2.596477 1.772101 0.000000 7.878666 7.978373 4.311068 4.431878 2.174284 3.536598 1.107903 4.329936 2.163759 4.354721 3.505660 5.612017 5.646033 6.672386 6.685211 9.125439 8.357629 2.441218 2.528685 3.733746 4.310402 0.000000 7.429667 7.493563 3.512197 3.484550 2.181695 2.829003 1.107976 3.709358 2.184743 3.711012 2.819389 5.080400 5.075647 6.161531 6.158594 8.510095 7.893979 2.517399 3.098861 2.510482 3.730639 1.777426 0.000000 6.344077 5.880175 3.579145 3.250233 2.793554 3.516988 2.174371 3.310566 1.107924 2.778974 2.137900 4.456987 3.687122 5.087022 4.758469 7.531619 6.100224 3.771268 2.575278 4.030176 4.446746 2.524300 3.089143 0.000000 7.606602 6.841109 2.231769 2.632499 3.530439 4.231504 2.177803 4.264236 1.103022 3.495501 2.139888 5.600653 4.436984 6.247449 5.747135 8.647470 6.834258 4.323301 3.795682 4.290300 5.290988 2.419076 2.539234 1.790321 0.000000 2.543749 4.557563 6.964647 5.675548 3.929072 2.731339 5.135108 2.182480 5.285577 3.433837 4.731301 1.095286 3.883351 2.139848 3.418218 3.776765 5.848016 4.452504 3.870009 3.435429 2.285896 6.006909 5.520149 5.187045 6.371152 0.000000 4.677320 2.764374 3.889565 2.645322 5.340669 4.748636 5.121255 3.435627 3.894882 2.155821 2.653027 3.881427 1.093068 3.443837 2.180315 5.199275 2.549190 6.420507 5.367262 4.960747 5.565980 5.992065 5.446127 3.893087 4.365576 4.976247 0.000000 2.138091 2.253313 8.480547 7.032224 7.780398 6.608705 8.461940 5.241663 7.816587 5.290272 6.693550 4.149848 4.300747 2.813635 2.928900 1.101404 3.453743 8.614362 7.607524 7.037042 6.631885 9.413684 8.831627 7.594067 8.668414 4.541828 4.848375 0.000000 2.131901 3.358235 8.425240 6.947101 7.340691 5.959575 8.143958 4.833714 7.774712 5.193185 6.611533 3.685385 4.565357 2.764105 3.372648 1.107354 4.627582 8.030184 7.367069 6.220737 5.819970 9.162258 8.345691 7.746618 8.687621 3.827855 5.306589 1.808421 0.000000 2.054706 3.861275 9.628943 8.161567 8.028339 6.805762 8.985641 5.679246 8.617314 6.152091 7.638078 4.338567 5.482250 3.340529 4.113417 1.100764 5.194497 8.692793 7.822069 7.302142 6.529444 9.909359 9.365937 8.372654 9.583097 4.277613 6.243968 1.813436 1.806895 0.000000 4.761422 2.048622 7.381404 6.208895 8.472079 7.661368 8.580326 6.143179 7.405956 5.362194 6.259280 5.733242 3.945996 4.467278 3.331702 4.440953 1.100099 9.521246 8.268882 8.014092 8.148142 9.428567 8.988764 7.135751 7.904977 6.605188 3.642893 3.445584 4.868036 5.220842 0.000000 4.808778 2.131518 5.986151 4.922308 7.191641 6.630748 7.139803 5.166177 5.853330 4.181445 4.867804 5.088176 2.849488 4.095056 2.768184 5.025869 1.107041 8.282373 6.939483 7.043242 7.267813 7.898602 7.634703 5.507425 6.285982 6.082398 2.349470 4.273199 5.475105 5.909332 1.805004 0.000000 4.866979 2.134281 5.807811 4.636490 7.493208 6.654804 7.413058 5.217247 6.230195 4.222758 4.923840 5.135660 2.863630 4.128090 2.782181 4.725018 1.107138 8.542822 7.492307 6.813573 7.288296 8.317901 7.663511 6.193157 6.650726 6.128858 2.337782 3.976657 4.826299 5.724686 1.805737 1.809014 0.000000 8.305384 6.845530 0.991273 1.935017 5.839259 5.778434 4.669330 5.462782 3.709245 4.306708 3.082951 6.646180 4.692443 6.925989 6.051873 8.883097 6.445903 6.627534 6.391663 5.347374 6.853585 5.262028 4.329829 4.528505 3.210993 7.573594 4.165471 8.718797 8.654278 9.958647 7.439328 6.176852 5.773559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7286012 0.2993154 0.2249124</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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8443 LenP2D= 27747.</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= 204 RedAO= T EigKep= 3.05D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34.</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">-784.626574467310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.677861388826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051286921516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.829299278973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151437890147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.305113402832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.524185876141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.837309571846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.532196169014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.899897616223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062588044377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900779770213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000882153990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900958867371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179097158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900968224479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009357108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900970640593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002416113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896103812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000074536781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896430404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896270460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000159944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896582360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896593179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896593784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896593842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.900896593836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-784.900896594</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">7.819259097241e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.297136567078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.498276317388e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.85336430e-01 -8.25826630e-01 -2.40183783e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 7 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004310890 0.005186849 0.000244478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003640284 -0.008657075 -0.002206589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035872080 -0.030324484 0.011352220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036514436 0.005657357 0.012950058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007968601 0.008608996 -0.000560394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000646600 0.006284984 0.008691274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011226644 0.005340326 -0.003833550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919739 0.009014215 0.002657778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008254684 -0.014141983 -0.006511722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003933428 -0.010511555 0.003315948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003719165 0.009345032 -0.012091931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007007717 -0.004787145 -0.000185721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040768 -0.003039496 0.001255015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012118760 0.005353338 0.001354295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004935058 0.012866849 0.001295073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011945987 0.012239248 -0.000388458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011383948 0.005121987 -0.002439162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332950 -0.000480584 0.000752435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249089 -0.000307563 0.000023765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002390882 0.000596941 -0.002368772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002256703 -0.002224245 -0.001978501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483842 -0.000353774 -0.001241510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001223525 0.000231447 -0.000317298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947322 0.001829443 0.002864691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001406757 0.002395397 0.003147843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392531 0.002102557 0.000964445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732099 -0.002761963 -0.000275343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005577647 -0.001435495 -0.001643035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005758639 -0.002615168 0.000857938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008137976 -0.000555207 -0.000696875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489505 -0.008703108 -0.000921886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004159906 -0.006656036 -0.005128740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003420463 -0.006132148 0.005176712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187461 0.011512062 -0.014114481</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036514436</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008250304</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-784.917928558350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918026614268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098055918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918026218973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000395295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918032451911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006232939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918032186183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000265728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033005985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033233389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033264505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033265121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033265388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033265383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918033265392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-784.918033265</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.811282234787e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.253991997299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.477161614422e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.794487 -18.791198 -18.774827 -14.040324 -9.961673 -9.956200 -9.952312 -9.939332 -9.930925 -9.912162 -9.909104 -9.903312 -9.896345 -9.896236 -9.895215 -9.895120 -9.892179 -0.971319 -0.967167 -0.944733 -0.805615 -0.768173 -0.727656 -0.691293 -0.681272 -0.660440 -0.637639 -0.618362 -0.582002 -0.557813 -0.539651 -0.508864 -0.493529 -0.465831 -0.455011 -0.438100 -0.422536 -0.418676 -0.414773 -0.394829 -0.393032 -0.391219 -0.386423 -0.377496 -0.373249 -0.365738 -0.353204 -0.349281 -0.337545 -0.328425 -0.314815 -0.310887 -0.297324 -0.293455 -0.283764 -0.278870 -0.274182 -0.263054 -0.240328 -0.222515 -0.214465 -0.201402 -0.176845 -0.056553 -0.026298 -0.009095 0.027598 0.031177 0.062347 0.076618 0.087932 0.097834 0.108282 0.108753 0.117334 0.122724 0.127350 0.132642 0.136518 0.140803 0.160125 0.164299 0.167065 0.170434 0.172273 0.180691 0.187121 0.188218 0.193955 0.204662 0.210572 0.214491 0.223549 0.228174 0.233711 0.242084 0.252095 0.258994 0.267091 0.270885 0.282296 0.287750 0.299403 0.303141 0.307134 0.316962 0.320359 0.322363 0.338079 0.348729 0.358120 0.361634 0.374861 0.385421 0.389402 0.393817 0.405909 0.409978 0.417442 0.427360 0.429399 0.445581 0.453888 0.455646 0.468102 0.482672 0.483309 0.505442 0.514530 0.531143 0.542664 0.551862 0.561713 0.589131 0.591405 0.595216 0.610561 0.626028 0.633331 0.657498 0.670784 0.677559 0.712772 0.729489 0.765481 0.771383 0.781148 0.795888 0.811724 0.846074 0.867637 0.871201 0.883306 0.904233 0.917879 0.949162 0.959255 0.976658 0.992307 1.013324 1.031002 1.044483 1.052334 1.058880 1.072373 1.084592 1.091481 1.113063 1.118210 1.130325 1.135007 1.144889 1.152901 1.185113 1.193780 1.212029 1.235172 1.252929 1.316249 1.343747 1.365540 1.402421 1.441738 1.463204 1.609531 1.753767 1.797124 22.299822 22.512382 22.518266 22.529680 22.567706 22.608309 22.622677 22.651494 22.673126 22.690550 22.713772 22.734874 22.818974 31.488692 41.450848 41.560978 41.564911</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9852.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T01:56:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.254989 -0.296023 -0.414730 -0.042906 -0.388221 -0.594585 -0.397125 0.414403 -0.513434 0.287040 -0.047603 -0.620562 -0.536283 0.195288 0.221194 -0.504201 -0.536947 0.205986 0.209413 0.213233 0.218600 0.215110 0.217082 0.220149 0.244048 0.268866 0.269163 0.234950 0.227495 0.218372 0.237800 0.225190 0.230689 0.373537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13232 0.85942 0.94191 0.90575 0.96800 1.22260 1.23881 0.15975 0.41862 0.43918 1.13232 0.85938 0.94227 0.90548 1.13150 1.00035 1.30035 0.35612 0.18389 0.47136 1.13253 0.85925 0.96357 0.93598 1.03709 1.09917 1.23858 0.36667 0.34382 0.46255 1.16029 0.82970 0.93165 0.82884 0.83130 0.92709 0.98170 0.12550 0.18651 0.28690 1.17431 0.81425 0.72486 0.62679 0.86906 0.88520 0.89681 0.08687 0.13569 0.16862 1.17425 0.81416 0.72065 0.68604 0.87769 0.90394 0.89432 0.12515 0.20363 0.17319 1.17432 0.81426 0.72633 0.62663 0.88482 0.84400 0.91864 0.15598 0.04269 0.20020 1.17438 0.81386 0.75154 0.42241 0.90658 0.89901 0.77833 -0.10984 -0.24185 0.18349 1.17423 0.81418 0.72223 0.67379 0.89089 0.90687 0.88768 0.12939 0.13392 0.17428 1.17431 0.81378 0.74594 0.49472 0.88892 0.91226 0.81168 -0.07863 -0.21443 0.20665 1.17443 0.81381 0.76863 0.42092 0.91249 0.83163 0.80248 0.03680 0.06384 0.14585 1.17435 0.81396 0.74868 0.57118 0.90908 0.93494 0.78576 0.16469 0.24405 0.26583 1.17430 0.81392 0.74412 0.57483 0.89655 0.94237 0.80190 0.09804 0.19476 0.28251 1.17440 0.81395 0.76569 0.34593 0.81746 0.89267 0.83326 -0.03009 -0.01693 0.19821 1.17440 0.81391 0.76735 0.32790 0.82888 0.88141 0.83719 0.01827 -0.08035 0.20639 1.17437 0.81432 0.74870 0.68786 0.76204 0.96706 0.89804 0.10677 0.19448 0.16646 1.17435 0.81430 0.74831 0.68798 0.97813 0.69361 0.96173 0.22751 0.06186 0.18870 0.51474 0.28089 0.51272 0.28192 0.50992 0.27961 0.51616 0.26832 0.51445 0.27381 0.51293 0.27704 0.50995 0.27699 0.50873 0.23238 0.51259 0.22812 0.51346 0.21719 0.50912 0.23136 0.51276 0.27656 0.51441 0.25776 0.51329 0.24550 0.51153 0.26164 0.51164 0.26222 0.48624 0.14876</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.286359 -0.283015 -0.439218 -0.089498 -0.382467 -0.573024 -0.387871 0.422079 -0.507472 0.244792 0.029120 -0.612529 -0.523296 0.205454 0.224646 -0.520118 -0.536491 0.204369 0.205359 0.210467 0.215518 0.211748 0.210028 0.213054 0.258883 0.259285 0.269346 0.259521 0.210679 0.227828 0.241211 0.226831 0.226143 0.364997</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">5.98573832e-02 -6.65532883e-01 1.99540575e-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">0.1521 -1.6916 0.5072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7726</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2374 2.7519 2.6265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2813 4.7346 -7.0159 -8.2374 2.7519 2.6265</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.5264 -87.6094 13.6997 -5.6122 -24.5159 19.7746 -11.9517 -25.5009 17.7179 22.5052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3947.3251 -1565.0987 -302.8043 -44.5044 147.5408 -27.0531 -45.9495 96.5496 -19.9331 -891.6691 -739.3459 -316.0804 6.9732 -26.2611 3.0797</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-784.9180333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.241E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.663E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6960927,3.5200563,-5.216149,-6.1242686,2.0459651,1.952744</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0598574 -0.6655329 0.1995406</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.27145913"
                        y3="1.80240275"
                        z3="-0.35485215">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022591 -0.000064142 0.000016118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026441 -0.000027228 0.000010168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033686 0.000002989 -0.000002561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000028293 -0.000016810 0.000006462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001724 -0.000013122 0.000011665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015285 0.000003961 0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003173 0.000015934 0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015949 0.000013235 -0.000008631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005420 -0.000006804 -0.000002382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004960 -0.000026145 0.000001314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001514 0.000014800 -0.000013349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000051045 -0.000021095 0.000013130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015158 -0.000005417 0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000064219 0.000067184 -0.000011771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035122 0.000025964 -0.000004464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005725 0.000019563 -0.000034083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009317 0.000013284 0.000000938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002088 0.000002744 0.000005793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002816 0.000000392 -0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006141 -0.000003527 -0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001140 0.000001974 -0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001455 0.000006702 -0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001322 -0.000004942 -0.000000703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002523 0.000005514 -0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000349 -0.000002266 -0.000001047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003873 0.000001114 0.000002823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002405 0.000003120 0.000000281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006531 -0.000005878 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003556 0.000000326 0.000013437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007944 -0.000000557 0.000014956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003556 0.000000598 -0.000003195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001484 -0.000002200 -0.000006403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001160 -0.000002751 -0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005188 0.000003484 -0.000003836</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.0905759"
                        y3="-1.05048422"
                        z3="-0.6237797"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.17484083"
                        y3="-2.53429427"
                        z3="0.8322563"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.85806002"
                        y3="-1.86275493"
                        z3="0.88872711"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.75785951"
                        y3="2.26276531"
                        z3="-0.32720386"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.52870894"
                        y3="2.2255051"
                        z3="0.61949269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.66144678"
                        y3="1.01356698"
                        z3="-0.24138572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37316746"
                        y3="1.31534938"
                        z3="0.21224425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.98940397"
                        y3="-0.29712194"
                        z3="-0.73257103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50536967"
                        y3="-0.09596532"
                        z3="0.06118587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.83291419"
                        y3="-0.78283965"
                        z3="0.12549641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.92159936"
                        y3="1.87215465"
                        z3="0.08831384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.64476668"
                        y3="-0.8887329"
                        z3="-0.1907978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07047687"
                        y3="1.09675856"
                        z3="-0.17560492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.92727151"
                        y3="-0.31656634"
                        z3="-0.32197451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.47747316"
                        y3="1.32082553"
                        z3="0.35081118"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.94088125"
                        y3="-2.49387011"
                        z3="-0.82563818"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.36632957"
                        y3="3.15145467"
                        z3="-0.06550396"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.41650474"
                        y3="2.40766106"
                        z3="-1.37181545"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.88529562"
                        y3="1.92971739"
                        z3="1.62904"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.13443357"
                        y3="3.25372678"
                        z3="0.7215458"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5663262"
                        y3="1.17909927"
                        z3="-0.85883228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.00908065"
                        y3="0.87725144"
                        z3="0.80177268"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.60539681"
                        y3="-0.13140124"
                        z3="-1.75851958"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.74871188"
                        y3="-1.09606969"
                        z3="-0.77490725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.07298823"
                        y3="2.94992997"
                        z3="0.21133157"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.50269621"
                        y3="-1.96698658"
                        z3="-0.3002626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.76835466"
                        y3="0.31777771"
                        z3="0.00099155"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.30099012"
                        y3="1.30270561"
                        z3="1.4438612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.25599886"
                        y3="2.06098175"
                        z3="0.11050203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.95235093"
                        y3="-2.85688552"
                        z3="-1.06093989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.2598859"
                        y3="-2.71076164"
                        z3="-1.67106263"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.56696843"
                        y3="-2.99279805"
                        z3="0.08924652"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.03408681"
                        y3="-3.29000251"
                        z3="1.45812852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.27146"
                        y3="1.8024"
                        z3="-0.35485"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.09058"
                        y3="-1.05048"
                        z3="-0.62378"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.17484"
                        y3="-2.53429"
                        z3="0.83226"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.85806"
                        y3="-1.86276"
                        z3="0.88873"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.75786"
                        y3="2.26276"
                        z3="-0.3272"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.52871"
                        y3="2.22551"
                        z3="0.61949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.66145"
                        y3="1.01357"
                        z3="-0.24139"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37317"
                        y3="1.31535"
                        z3="0.21224"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9894"
                        y3="-0.29712"
                        z3="-0.73257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50537"
                        y3="-0.09597"
                        z3="0.06119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.83291"
                        y3="-0.78284"
                        z3="0.1255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9216"
                        y3="1.87216"
                        z3="0.08831"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.64477"
                        y3="-0.88873"
                        z3="-0.1908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07048"
                        y3="1.09676"
                        z3="-0.17561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.92727"
                        y3="-0.31657"
                        z3="-0.32198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.47747"
                        y3="1.32083"
                        z3="0.35081"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.94088"
                        y3="-2.49387"
                        z3="-0.82564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.36633"
                        y3="3.15145"
                        z3="-0.0655"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.41651"
                        y3="2.40766"
                        z3="-1.37182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8853"
                        y3="1.92972"
                        z3="1.62904"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.13443"
                        y3="3.25373"
                        z3="0.72155"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.56633"
                        y3="1.1791"
                        z3="-0.85883"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.00908"
                        y3="0.87725"
                        z3="0.80177"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.6054"
                        y3="-0.1314"
                        z3="-1.75852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.74871"
                        y3="-1.09607"
                        z3="-0.77491"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.07299"
                        y3="2.94993"
                        z3="0.21133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5027"
                        y3="-1.96699"
                        z3="-0.30026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.76836"
                        y3="0.31778"
                        z3="0.00099"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.30099"
                        y3="1.30271"
                        z3="1.44386"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.2560"
                        y3="2.06098"
                        z3="0.1105"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.95235"
                        y3="-2.85689"
                        z3="-1.06094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.25989"
                        y3="-2.71076"
                        z3="-1.67106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.56697"
                        y3="-2.9928"
                        z3="0.08925"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.03409"
                        y3="-3.2900"
                        z3="1.45813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C13H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</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/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/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-9364.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=000286888-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">000286888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 14 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000194 0.000050 0.016937 0.005291</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">-1.795669e-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">1210.7840971016</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.271459"
                                 y3="1.802403"
                                 z3="-0.354852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.090576"
                                 y3="-1.050484"
                                 z3="-0.62378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.174841"
                                 y3="-2.534294"
                                 z3="0.832256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.85806"
                                 y3="-1.862755"
                                 z3="0.888727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.75786"
                                 y3="2.262765"
                                 z3="-0.327204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.528709"
                                 y3="2.225505"
                                 z3="0.619493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.661447"
                                 y3="1.013567"
                                 z3="-0.241386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.373167"
                                 y3="1.315349"
                                 z3="0.212244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.989404"
                                 y3="-0.297122"
                                 z3="-0.732571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.50537"
                                 y3="-0.095965"
                                 z3="0.061186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.832914"
                                 y3="-0.78284"
                                 z3="0.125496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.921599"
                                 y3="1.872155"
                                 z3="0.088314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.644767"
                                 y3="-0.888733"
                                 z3="-0.190798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.070477"
                                 y3="1.096759"
                                 z3="-0.175605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.927272"
                                 y3="-0.316566"
                                 z3="-0.321975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.477473"
                                 y3="1.320826"
                                 z3="0.350811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.940881"
                                 y3="-2.49387"
                                 z3="-0.825638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.36633"
                                 y3="3.151455"
                                 z3="-0.065504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.416505"
                                 y3="2.407661"
                                 z3="-1.371815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.885296"
                                 y3="1.929717"
                                 z3="1.62904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.134434"
                                 y3="3.253727"
                                 z3="0.721546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.566326"
                                 y3="1.179099"
                                 z3="-0.858832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.009081"
                                 y3="0.877251"
                                 z3="0.801773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.605397"
                                 y3="-0.131401"
                                 z3="-1.75852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.748712"
                                 y3="-1.09607"
                                 z3="-0.774907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.072988"
                                 y3="2.94993"
                                 z3="0.211332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.502696"
                                 y3="-1.966987"
                                 z3="-0.300263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.768355"
                                 y3="0.317778"
                                 z3="0.000992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.30099"
                                 y3="1.302706"
                                 z3="1.443861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.255999"
                                 y3="2.060982"
                                 z3="0.110502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.952351"
                                 y3="-2.856886"
                                 z3="-1.06094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.259886"
                                 y3="-2.710762"
                                 z3="-1.671063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.566968"
                                 y3="-2.992798"
                                 z3="0.089247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.034087"
                                 y3="-3.290003"
                                 z3="1.458129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.871238 0.000000 7.859450 6.601302 0.000000 6.425872 5.237982 1.479211 0.000000 6.046932 6.728282 4.952777 4.394092 0.000000 4.916297 5.797898 5.040903 4.110332 1.551914 0.000000 6.978562 7.070809 3.738557 3.578070 1.544128 2.599707 0.000000 3.720500 4.277104 4.801411 3.572518 2.622091 1.526274 3.333112 0.000000 6.614309 6.127442 2.736423 2.521855 2.602106 3.213309 1.552678 3.215188 0.000000 4.247508 3.783003 3.696765 2.374056 3.284534 2.597721 3.359082 1.425519 2.615519 0.000000 5.741850 4.987364 2.316866 1.322638 3.214992 3.063774 2.589443 2.557496 1.519760 1.496097 0.000000 2.392301 3.708552 6.062266 4.724057 3.723392 2.531999 4.674418 1.414854 4.547039 2.431146 3.825928 0.000000 3.764125 2.489100 4.282980 2.894518 4.639872 3.883175 4.707949 2.461018 3.721656 1.419434 2.500032 2.788735 0.000000 1.404429 2.419115 6.458614 5.032388 4.969446 3.854917 5.732905 2.483869 5.277832 2.848447 4.342812 1.410962 2.444393 0.000000 2.509572 1.408190 5.681736 4.264415 5.348218 4.392299 5.745392 2.870637 4.933829 2.472494 3.815317 2.443402 1.410461 1.428082 0.000000 1.477953 2.914862 8.582054 7.110803 7.327823 6.079873 8.166218 4.852622 7.716588 5.188439 6.655611 3.607923 4.457031 2.474055 3.104387 0.000000 4.334615 1.465100 6.336584 5.134899 7.439735 6.658689 7.498947 5.154635 6.324764 4.291043 5.159593 4.896425 2.872564 3.751368 2.453922 4.277505 0.000000 6.779669 7.723963 5.759373 5.322381 1.108374 2.168745 2.165316 3.522422 3.532667 4.329767 4.226881 4.477343 5.694534 5.813155 6.333654 8.065344 8.498730 0.000000 5.809775 6.545706 5.464057 4.863986 1.108481 2.187846 2.184319 2.806710 2.837727 3.460357 3.572368 3.682619 4.651064 4.825183 5.233734 7.188573 7.281820 1.778158 0.000000 5.526677 6.222226 4.714359 3.864149 2.167759 1.110779 2.737250 2.161317 3.428567 2.909596 3.101831 3.202469 4.201986 4.427042 4.836106 6.518393 6.991820 2.560778 3.084760 0.000000 4.762023 6.179550 6.138135 5.170104 2.171956 1.105942 3.511602 2.143881 4.261913 3.471633 4.139689 2.556755 4.599772 3.965961 4.817673 5.947020 7.213657 2.368811 2.596477 1.772101 0.000000 7.878666 7.978373 4.311067 4.431878 2.174284 3.536598 1.107902 4.329937 2.163759 4.354720 3.505659 5.612017 5.646033 6.672386 6.685211 9.125438 8.357629 2.441219 2.528685 3.733746 4.310401 0.000000 7.429667 7.493563 3.512197 3.484550 2.181695 2.829003 1.107977 3.709359 2.184744 3.711012 2.819389 5.080400 5.075648 6.161532 6.158595 8.510095 7.893978 2.517400 3.098861 2.510482 3.730639 1.777426 0.000000 6.344077 5.880175 3.579145 3.250233 2.793554 3.516989 2.174371 3.310566 1.107924 2.778974 2.137901 4.456987 3.687122 5.087022 4.758470 7.531619 6.100224 3.771268 2.575278 4.030176 4.446746 2.524300 3.089144 0.000000 7.606602 6.841109 2.231768 2.632499 3.530439 4.231504 2.177804 4.264236 1.103023 3.495501 2.139888 5.600653 4.436984 6.247449 5.747136 8.647471 6.834257 4.323302 3.795682 4.290299 5.290988 2.419076 2.539234 1.790321 0.000000 2.543749 4.557564 6.964647 5.675548 3.929073 2.731339 5.135108 2.182480 5.285577 3.433837 4.731301 1.095286 3.883351 2.139847 3.418218 3.776765 5.848016 4.452504 3.870009 3.435429 2.285897 6.006909 5.520149 5.187045 6.371152 0.000000 4.677321 2.764374 3.889565 2.645322 5.340670 4.748636 5.121255 3.435626 3.894881 2.155821 2.653026 3.881428 1.093068 3.443837 2.180316 5.199275 2.549190 6.420508 5.367262 4.960748 5.565981 5.992065 5.446128 3.893088 4.365576 4.976247 0.000000 2.138091 2.253314 8.480547 7.032224 7.780398 6.608705 8.461940 5.241662 7.816588 5.290272 6.693550 4.149849 4.300748 2.813635 2.928900 1.101404 3.453743 8.614363 7.607524 7.037042 6.631886 9.413684 8.831627 7.594068 8.668415 4.541828 4.848376 0.000000 2.131900 3.358235 8.425241 6.947101 7.340691 5.959575 8.143959 4.833713 7.774712 5.193185 6.611533 3.685385 4.565357 2.764104 3.372648 1.107354 4.627582 8.030184 7.367068 6.220737 5.819970 9.162258 8.345692 7.746618 8.687621 3.827855 5.306590 1.808420 0.000000 2.054706 3.861275 9.628944 8.161567 8.028340 6.805762 8.985641 5.679246 8.617314 6.152091 7.638078 4.338568 5.482250 3.340529 4.113416 1.100764 5.194498 8.692794 7.822069 7.302142 6.529445 9.909359 9.365937 8.372654 9.583097 4.277613 6.243969 1.813436 1.806895 0.000000 4.761423 2.048622 7.381404 6.208895 8.472079 7.661369 8.580326 6.143179 7.405956 5.362194 6.259280 5.733243 3.945996 4.467278 3.331702 4.440954 1.100100 9.521247 8.268883 8.014093 8.148143 9.428567 8.988764 7.135751 7.904977 6.605189 3.642893 3.445585 4.868037 5.220843 0.000000 4.808778 2.131518 5.986151 4.922308 7.191641 6.630749 7.139803 5.166177 5.853330 4.181446 4.867804 5.088177 2.849488 4.095056 2.768184 5.025870 1.107041 8.282374 6.939484 7.043242 7.267814 7.898602 7.634704 5.507425 6.285982 6.082399 2.349470 4.273200 5.475106 5.909332 1.805004 0.000000 4.866979 2.134281 5.807810 4.636490 7.493208 6.654804 7.413058 5.217246 6.230195 4.222759 4.923839 5.135660 2.863629 4.128090 2.782181 4.725018 1.107138 8.542823 7.492307 6.813573 7.288296 8.317900 7.663510 6.193157 6.650726 6.128858 2.337782 3.976658 4.826299 5.724686 1.805738 1.809015 0.000000 8.305384 6.845530 0.991274 1.935018 5.839259 5.778434 4.669330 5.462782 3.709245 4.306709 3.082952 6.646181 4.692443 6.925990 6.051874 8.883098 6.445903 6.627535 6.391664 5.347374 6.853586 5.262028 4.329829 4.528507 3.210994 7.573594 4.165471 8.718798 8.654278 9.958648 7.439329 6.176853 5.773559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.308593"
                                 y3="-1.533908"
                                 z3="0.149059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.011302"
                                 y3="1.311204"
                                 z3="0.39597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.390131"
                                 y3="2.486624"
                                 z3="-0.707308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.049074"
                                 y3="1.875252"
                                 z3="-0.833221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.68429"
                                 y3="-2.269719"
                                 z3="0.479699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.515149"
                                 y3="-2.189527"
                                 z3="-0.537708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.648373"
                                 y3="-1.064447"
                                 z3="0.432875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.381461"
                                 y3="-1.221911"
                                 z3="-0.209098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.010584"
                                 y3="0.282315"
                                 z3="0.869072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.570088"
                                 y3="0.183855"
                                 z3="-0.066463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.929594"
                                 y3="0.808368"
                                 z3="-0.060658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.942773"
                                 y3="-1.71717"
                                 z3="-0.154934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.554661"
                                 y3="1.031803"
                                 z3="0.108797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.067765"
                                 y3="-0.886465"
                                 z3="0.032508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.867801"
                                 y3="0.520741"
                                 z3="0.171086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.447998"
                                 y3="-1.007601"
                                 z3="-0.631392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.806687"
                                 y3="2.748914"
                                 z3="0.589978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.264976"
                                 y3="-3.188857"
                                 z3="0.264103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.276587"
                                 y3="-2.384273"
                                 z3="1.504094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.943016"
                                 y3="-1.92446"
                                 z3="-1.527909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.080125"
                                 y3="-3.199976"
                                 z3="-0.651086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.507268"
                                 y3="-1.262536"
                                 z3="1.104073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.061854"
                                 y3="-0.95873"
                                 z3="-0.589607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.560462"
                                 y3="0.148649"
                                 z3="1.872576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.802446"
                                 y3="1.046234"
                                 z3="0.946796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.136668"
                                 y3="-2.78851"
                                 z3="-0.27446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.36925"
                                 y3="2.103859"
                                 z3="0.214242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.711772"
                                 y3="0.012477"
                                 z3="-0.310525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.207793"
                                 y3="-1.012817"
                                 z3="-1.712367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.272681"
                                 y3="-1.707973"
                                 z3="-0.428762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.812144"
                                 y3="3.161031"
                                 z3="0.761545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.166513"
                                 y3="2.946226"
                                 z3="1.471332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.357595"
                                 y3="3.217418"
                                 z3="-0.307004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.321149"
                                 y3="3.239171"
                                 z3="-1.348821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7286013 0.2993154 0.2249124</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8443 LenP2D= 27747.</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= 204 RedAO= T EigKep= 3.05D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34.</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">-784.662400709945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.709273502682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046872792738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.850959755398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141686252716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.373693198338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477266557060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.862076213070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.488383014731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.917495313807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055419100738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.917911697537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416383730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.917970760421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059062883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.917978043946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007283526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004207578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026163631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004311531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004620382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004807835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004833986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004836100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004836294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004836327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.918004836336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-784.918004836</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">7.811283427246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.253991987684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.477161543022e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   939524096 MDV=   720753338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753338 LenY=   720711281</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=  20910 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523548 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=222941989.</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= 20910 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 4.15D+02 9.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.38D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 5.29D-01 6.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.34D-04 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 2.26D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.81D-12 1.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 9.77D-16 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 105 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 167.30 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">223.541 -7.786 177.965 2.930 -3.052 100.401</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.826 -36.070 341.250 20.304 -17.373 173.183</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">PT2272.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T02:05:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.79449 -18.79120 -18.77484 -14.04032 -9.96168 -9.95621 -9.95231 -9.93933 -9.93092 -9.91216 -9.90910 -9.90331 -9.89634 -9.89624 -9.89521 -9.89511 -9.89218 -0.97132 -0.96717 -0.94474 -0.80561 -0.76817 -0.72765 -0.69129 -0.68127 -0.66044 -0.63764 -0.61836 -0.58200 -0.55782 -0.53965 -0.50886 -0.49353 -0.46583 -0.45501 -0.43810 -0.42254 -0.41868 -0.41477 -0.39483 -0.39303 -0.39122 -0.38642 -0.37750 -0.37325 -0.36573 -0.35320 -0.34928 -0.33755 -0.32843 -0.31482 -0.31089 -0.29733 -0.29346 -0.28377 -0.27887 -0.27418 -0.26306 -0.24033 -0.22252 -0.21447 -0.20140 -0.17685</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.05656 -0.02630 -0.00910 0.02760 0.03117 0.06235 0.07662 0.08793 0.09783 0.10829 0.10876 0.11733 0.12272 0.12735 0.13264 0.13651 0.14080 0.16013 0.16430 0.16707 0.17044 0.17228 0.18070 0.18713 0.18822 0.19396 0.20465 0.21057 0.21448 0.22354 0.22817 0.23373 0.24208 0.25210 0.25900 0.26710 0.27089 0.28230 0.28775 0.29941 0.30314 0.30713 0.31696 0.32035 0.32235 0.33808 0.34875 0.35812 0.36163 0.37486 0.38542 0.38938 0.39380 0.40592 0.41000 0.41745 0.42734 0.42940 0.44560 0.45389 0.45565 0.46810 0.48267 0.48331 0.50543 0.51453 0.53110 0.54266 0.55185 0.56169 0.58912 0.59142 0.59521 0.61056 0.62603 0.63334 0.65750 0.67078 0.67755 0.71276 0.72948 0.76548 0.77138 0.78113 0.79588 0.81171 0.84607 0.86763 0.87120 0.88330 0.90424 0.91788 0.94919 0.95924 0.97666 0.99232 1.01333 1.03099 1.04448 1.05233 1.05888 1.07234 1.08459 1.09149 1.11308 1.11821 1.13033 1.13501 1.14487 1.15290 1.18511 1.19377 1.21202 1.23517 1.25292 1.31625 1.34376 1.36553 1.40242 1.44173 1.46321 1.60953 1.75376 1.79710 22.29982 22.51238 22.51826 22.52968 22.56770 22.60831 22.62268 22.65149 22.67312 22.69055 22.71377 22.73487 22.81897 31.48869 41.45085 41.56098 41.56490</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.286281 -0.282997 -0.439234 -0.089559 -0.382682 -0.572933 -0.387728 0.422313 -0.507466 0.244688 0.029184 -0.612240 -0.523210 0.205020 0.224526 -0.520056 -0.536462 0.204381 0.205395 0.210444 0.215530 0.211730 0.209978 0.213035 0.258869 0.259253 0.269336 0.259507 0.210679 0.227816 0.241204 0.226826 0.226138 0.364995</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.286281 -0.282997 -0.074239 -0.089559 0.027094 -0.146958 0.033979 0.422313 -0.035561 0.244688 0.029184 -0.352986 -0.253875 0.205020 0.224526 0.177946 0.157706</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.70523681e-02 6.64719916e-01 -2.10194080e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23541469e+02 -7.78631143e+00 1.77964989e+02 2.92980753e+00 -3.05244926e+00 1.00401182e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               <property>
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                        x3="4.30099"
                        y3="1.302706"
                        z3="1.443861"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.255999"
                        y3="2.060982"
                        z3="0.110502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.952351"
                        y3="-2.856886"
                        z3="-1.06094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.259886"
                        y3="-2.710762"
                        z3="-1.671063"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.566968"
                        y3="-2.992798"
                        z3="0.089247"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.034087"
                        y3="-3.290003"
                        z3="1.458129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO3/c1-16-12-7-9-5-3-4-6-11(14-15)10(9)8-13(12)17-2/h7-8,15H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,5,7,6,9,12,13,8,10,11,14,15,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:34OOON2CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s4s9s10;s8;s10;s1s12;s2s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
