<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086166</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.0980"
                        y3="-0.2078"
                        z3="-1.0801"/>
                  <atom elementType="O" id="a2" x3="7.1550" y3="2.3438" z3="0.6131"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4194"
                        y3="-2.5441"
                        z3="0.9767"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.3883"
                        y3="0.3661"
                        z3="-0.4021"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.0689"
                        y3="-0.1351"
                        z3="-0.0369"/>
                  <atom elementType="C" id="a6" x3="4.9604" y3="1.0730" z3="0.9199"/>
                  <atom elementType="C" id="a7" x3="6.3607" y3="1.4549" z3="0.4108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8219"
                        y3="-0.5129"
                        z3="-0.7186"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2997"
                        y3="-0.4758"
                        z3="0.1066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6747"
                        y3="-0.9826"
                        z3="0.5478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2056"
                        y3="-1.1391"
                        z3="0.0200"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1583"
                        y3="-1.4658"
                        z3="0.4049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.7627"
                        y3="0.0105"
                        z3="0.2303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7875"
                        y3="0.3833"
                        z3="-0.9881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5481"
                        y3="-1.7224"
                        z3="-0.0796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4794"
                        y3="0.0702"
                        z3="-0.6188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.2399"
                        y3="-2.0354"
                        z3="0.2896"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.0984"
                        y3="0.9770"
                        z3="1.1671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.4115"
                        y3="-0.0567"
                        z3="-0.9941"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.1053"
                        y3="1.8965"
                        z3="0.8733"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.4183"
                        y3="0.8630"
                        z3="-1.2879"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.7651"
                        y3="1.8395"
                        z3="-0.3542"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1863"
                        y3="-1.0942"
                        z3="0.4838"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9233"
                        y3="0.8244"
                        z3="1.9835"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.1952"
                        y3="1.8155"
                        z3="0.6790"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.1019"
                        y3="0.0469"
                        z3="-1.0427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0790"
                        y3="0.4651"
                        z3="0.6250"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.3181"
                        y3="-0.2920"
                        z3="-0.9744"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.8974"
                        y3="-1.9422"
                        z3="0.0630"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.6713"
                        y3="-1.1955"
                        z3="1.6250"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9958"
                        y3="1.3270"
                        z3="-1.4848"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.3387"
                        y3="-2.4390"
                        z3="0.1244"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2919"
                        y3="0.7986"
                        z3="-0.8475"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.0520"
                        y3="-2.9853"
                        z3="0.7831"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.5889"
                        y3="1.0310"
                        z3="2.1251"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1473"
                        y3="-0.8122"
                        z3="-1.7285"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.3750"
                        y3="2.6573"
                        z3="1.5999"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.9318"
                        y3="0.8192"
                        z3="-2.2439"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.5488"
                        y3="2.5557"
                        z3="-0.5831"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</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/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-31532.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=000086166.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000086166</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 14 12 12 12 12 12 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="39">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 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="39">0 0 0 2 0 0 0 0 0 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="39">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 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="41">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 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 4 4 4 5 5 6 6 6 8 8 9 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 8 7 12 5 7 26 6 23 7 24 25 14 15 10 12 27 28 13 29 30 12 16 17 18 19 16 31 17 32 33 34 20 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.427 1.361 1.2091 1.2481 1.4579 1.3591 1.0107 1.5449 1.0976 1.5381 1.0929 1.0931 1.3949 1.3951 1.5304 1.5401 1.0967 1.0967 1.5069 1.0979 1.098 1.4543 1.3948 1.3949 1.3872 1.3873 1.3948 1.0866 1.3949 1.0864 1.0853 1.0868 1.3949 1.0864 1.3949 1.0862 1.3948 1.086 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 5 7 1 1 1 4 4 6 5 5 5 7 7 24 2 2 4 1 1 14 10 10 10 12 12 27 9 9 9 13 13 29 12 12 16 3 3 9 10 10 18 8 8 16 8 8 17 11 11 14 11 11 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">8 7 26 26 4 6 23 6 23 23 7 24 25 24 25 25 4 6 6 14 15 15 12 27 28 27 28 28 13 29 30 29 30 30 16 17 17 9 11 11 18 19 19 16 31 31 17 32 32 14 33 33 15 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.0785 96.1545 133.5662 130.2762 116.7537 116.412 112.0284 87.1262 108.8104 113.3913 85.7122 115.2918 116.3497 114.173 113.3096 110.1953 132.5085 136.486 91.0055 119.9977 120.0038 119.9984 113.4006 109.1866 108.9412 108.1075 108.1251 108.9975 111.6976 110.1436 110.1356 109.6645 109.6766 105.3279 120.0045 119.9917 120.0038 119.2778 120.7636 119.9587 119.4451 119.4518 121.1031 120.0048 120.275 119.7202 119.9904 121.0027 119.0001 119.9984 122.6103 117.3912 120.0042 121.4105 118.585 119.4538 121.1064 119.4397 119.439 121.1074 119.4535 119.9943 120.0086 119.9971 120.0023 120.0041 119.9937 120.0074 119.9932 119.9994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">8 8 8 5 5 7 7 7 26 26 26 5 5 26 26 1 1 1 4 4 4 23 23 23 5 5 24 24 25 25 1 1 15 15 1 1 14 14 12 12 12 27 27 27 28 28 28 10 10 27 27 28 28 9 9 29 29 30 30 16 16 17 17 12 12 17 17 12 12 16 16 10 10 19 19 10 10 18 18 8 8 31 31 8 8 32 32 13 13 35 35 13 13 36 36 18 18 37 37 19 19 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 5 8 8 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">4 6 23 14 15 1 6 23 1 6 23 2 6 2 6 7 24 25 7 24 25 7 24 25 2 4 2 4 2 4 16 31 16 31 17 32 17 32 13 29 30 13 29 30 13 29 30 3 11 3 11 3 11 18 19 18 19 18 19 3 9 3 9 14 33 14 33 15 34 15 34 20 35 20 35 21 36 21 36 11 33 11 33 11 34 11 34 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-171.9761 -71.1581 61.6183 119.9928 -60.0641 117.9426 -0.3173 -114.073 -61.4419 -179.7017 66.5426 -179.6231 0.3183 -0.2077 179.7337 -118.2963 126.948 -4.3624 0.2795 -114.4763 114.2134 109.5506 -5.2052 -136.5156 179.6378 -0.2995 -64.5163 115.5465 62.7434 -117.1938 179.9395 -0.1108 -0.0036 179.9461 -179.9367 -0.8998 0.0064 179.0433 -179.6376 -57.5156 58.2306 59.7546 -178.1234 -62.3772 -59.1806 62.9413 178.6876 -1.1986 178.7695 120.0174 -60.0146 -122.1165 57.8515 -89.9745 90.0001 147.6288 -32.3966 32.4207 -147.6047 179.9719 0.0043 -0.0192 -179.9868 -179.989 0.1095 0.0021 -179.8994 179.9918 0.1994 0.0007 -179.7917 179.9882 0.1063 0.014 -179.8678 -179.9791 -0.1005 -0.005 179.8737 -0.0007 179.9059 -179.9506 -0.044 -0.005 179.7932 -179.0611 0.7371 -0.0163 -179.9656 179.8676 -0.0817 -0.0018 179.9602 -179.8825 0.0795 0.0097 -179.9747 179.959 -0.0254 -0.0006 179.9838 -179.9626 0.0218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 10735 LenP2D= 33865.</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= 254 RedAO= T EigKep= 5.40D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 224</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="111">0.00064 0.00237 0.00350 0.00388 0.00669 0.01331 0.01371 0.01547 0.01605 0.01824 0.01922 0.02151 0.02153 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02165 0.02171 0.02177 0.02202 0.02211 0.02239 0.02407 0.02452 0.03239 0.04074 0.04214 0.04463 0.04689 0.05051 0.05254 0.05517 0.05849 0.07359 0.07535 0.08599 0.09128 0.09417 0.10497 0.12733 0.13092 0.14726 0.15786 0.15986 0.15992 0.16000 0.16000 0.16000 0.16006 0.16059 0.16120 0.21571 0.21913 0.21970 0.22005 0.22013 0.22598 0.22986 0.23155 0.23686 0.24404 0.24780 0.24987 0.25025 0.25260 0.25520 0.26973 0.27585 0.28286 0.29413 0.31682 0.32752 0.33271 0.33895 0.33944 0.34003 0.34111 0.34354 0.34555 0.34592 0.35194 0.35215 0.35232 0.35246 0.35272 0.35273 0.35355 0.35507 0.35545 0.37004 0.37919 0.42249 0.42318 0.42578 0.42989 0.45936 0.46150 0.46250 0.46394 0.46532 0.46779 0.47212 0.47526 0.47989 0.50098 0.51598 0.84160 0.97815</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.25992421D-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">0.00134620 0.00000109 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000045 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">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 R36 R37 R38 R39 R40 R41 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.78302 2.65183 2.34534 2.39703 2.76024 2.66638 1.93091 2.97315 2.08886 2.95587 2.08090 2.07981 2.67897 2.68449 2.92468 2.89576 2.09611 2.09626 2.87537 2.08773 2.08835 2.83386 2.69180 2.68324 2.68251 2.68163 2.65316 2.06722 2.65797 2.06747 2.06854 2.06981 2.67029 2.07432 2.67142 2.07402 2.67303 2.07137 2.67237 2.07138 2.07082 2.05726 1.66944 2.28668 2.32535 1.91519 2.01616 1.90095 1.54235 2.01696 2.04942 1.49114 2.03026 1.98658 1.99297 1.99585 1.93289 2.31719 2.38540 1.57999 2.01230 2.17017 2.10065 1.97492 1.91799 1.91805 1.90196 1.90458 1.84149 1.94585 1.89740 1.89459 1.93556 1.93495 1.85248 2.14647 2.06940 2.06730 2.10856 2.10407 2.07056 2.10628 2.11176 2.06477 2.09014 2.07093 2.12212 2.07915 2.11681 2.08709 2.10970 2.10099 2.07249 2.11939 2.05645 2.10733 2.11165 2.08263 2.08885 2.11125 2.08276 2.08913 2.09650 2.09272 2.09394 2.09675 2.09234 2.09408 2.08545 2.09886 2.09886 3.06898 -1.50523 0.84526 -3.00522 0.14916 2.01811 -0.01681 -2.10790 -1.06579 -3.10071 1.09139 3.12496 0.01691 -0.07638 3.09875 -1.92466 2.35527 0.07624 0.01514 -1.98812 2.01604 2.07700 0.07374 -2.20529 -3.12138 -0.01567 -1.08175 2.02395 1.17005 -2.00742 -3.13280 0.00831 -0.00344 3.13766 3.13622 0.01219 0.00803 -3.11600 3.12185 -1.02231 0.98552 0.99149 3.13051 -1.14484 -1.02754 1.11148 3.11931 0.00751 -3.13145 2.14681 -0.99215 -2.13378 1.01044 -1.50120 1.61052 2.66502 -0.50644 0.61175 -2.55971 3.12964 -0.01458 -0.01692 3.12205 -3.13906 -0.00104 0.00749 -3.13767 -3.13963 -0.00243 -0.00278 3.13443 3.10970 -0.04365 -0.00281 3.12702 -3.10943 0.04195 0.00299 -3.12882 -0.00443 3.14067 3.13767 -0.00042 -0.00488 3.14123 3.11945 -0.01762 -0.00015 3.13432 -3.12994 0.00452 -0.00020 -3.13551 3.13157 -0.00374 0.00298 3.13735 -3.13148 0.00289 -0.00281 -3.13718 3.13249 -0.00188</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.78300 2.65186 2.34535 2.39704 2.76019 2.66640 1.93089 2.97320 2.08888 2.95580 2.08092 2.07978 2.67892 2.68454 2.92470 2.89570 2.09613 2.09625 2.87532 2.08774 2.08835 2.83389 2.69172 2.68331 2.68254 2.68160 2.65321 2.06722 2.65790 2.06747 2.06855 2.06981 2.67026 2.07432 2.67142 2.07401 2.67304 2.07137 2.67234 2.07138 2.07081 2.05726 1.66947 2.28651 2.32541 1.91517 2.01629 1.90088 1.54232 2.01703 2.04935 1.49116 2.03002 1.98682 1.99282 1.99601 1.93287 2.31719 2.38542 1.57998 2.01231 2.17011 2.10069 1.97494 1.91808 1.91797 1.90195 1.90463 1.84141 1.94598 1.89735 1.89455 1.93546 1.93505 1.85243 2.14650 2.06933 2.06734 2.10857 2.10404 2.07057 2.10631 2.11176 2.06475 2.09010 2.07100 2.12209 2.07914 2.11670 2.08721 2.10970 2.10100 2.07248 2.11937 2.05635 2.10746 2.11165 2.08263 2.08884 2.11128 2.08278 2.08909 2.09651 2.09271 2.09394 2.09674 2.09234 2.09409 2.08543 2.09885 2.09888 3.07061 -1.50360 0.84685 -3.00608 0.14828 2.01809 -0.01696 -2.10797 -1.06440 -3.09945 1.09272 3.12505 0.01705 -0.07776 3.09742 -1.92451 2.35560 0.07660 0.01527 -1.98780 2.01638 2.07718 0.07411 -2.20489 -3.12145 -0.01580 -1.08210 2.02355 1.16969 -2.00785 -3.13289 0.00826 -0.00351 3.13763 3.13631 0.01232 0.00809 -3.11589 3.12154 -1.02271 0.98503 0.99112 3.13006 -1.14540 -1.02783 1.11111 3.11884 0.00720 -3.13177 2.14661 -0.99235 -2.13404 1.01017 -1.50003 1.61187 2.66624 -0.50504 0.61303 -2.55825 3.12892 -0.01530 -0.01757 3.12140 -3.13897 -0.00097 0.00751 -3.13767 -3.13972 -0.00245 -0.00280 3.13448 3.10984 -0.04360 -0.00284 3.12690 -3.10956 0.04184 0.00304 -3.12875 -0.00441 3.14072 3.13765 -0.00041 -0.00490 3.14113 3.11939 -0.01776 -0.00015 3.13430 -3.12986 0.00460 -0.00023 -3.13554 3.13152 -0.00378 0.00301 3.13739 -3.13144 0.00294 -0.00282 -3.13720 3.13248 -0.00190</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">0.000030 0.000007 0.006135 0.001346</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">-5.029916e-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="41">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 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 4 4 4 5 5 6 6 6 8 8 9 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 8 7 12 5 7 26 6 23 7 24 25 14 15 10 12 27 28 13 29 30 12 16 17 18 19 16 31 17 32 33 34 20 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4727 1.4033 1.2411 1.2685 1.4607 1.411 1.0218 1.5733 1.1054 1.5642 1.1012 1.1006 1.4177 1.4206 1.5477 1.5324 1.1092 1.1093 1.5216 1.1048 1.1051 1.4996 1.4244 1.4199 1.4195 1.4191 1.404 1.0939 1.4065 1.0941 1.0946 1.0953 1.4131 1.0977 1.4137 1.0975 1.4145 1.0961 1.4142 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 5 7 1 1 1 4 4 6 5 5 5 7 7 24 2 2 4 1 1 14 10 10 10 12 12 27 9 9 9 13 13 29 12 12 16 3 3 9 10 10 18 8 8 16 8 8 17 11 11 14 11 11 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">8 7 26 26 4 6 23 6 23 23 7 24 25 24 25 25 4 6 6 14 15 15 12 27 28 27 28 28 13 29 30 29 30 30 16 17 17 9 11 11 18 19 19 16 31 31 17 32 32 14 33 33 15 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.8721 95.6521 131.017 133.2325 109.7321 115.5177 108.9162 88.3701 115.5631 117.4233 85.436 116.3252 113.8226 114.1886 114.3537 110.7467 132.7651 136.6735 90.5269 115.2963 124.3415 120.3581 113.1549 109.8925 109.8961 108.9741 109.1245 105.5095 111.4891 108.7133 108.5518 110.8995 110.8644 106.1393 122.9836 118.5681 118.4477 120.8114 120.5543 118.6341 120.6811 120.9948 118.3027 119.7559 118.6555 121.5886 119.1266 121.2843 119.5815 120.877 120.3778 118.7449 121.4323 117.8259 120.7413 120.9887 119.3258 119.6821 120.9658 119.3333 119.6986 120.1204 119.9043 119.974 120.1347 119.8825 119.9819 119.4872 120.2556 120.2559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">8 8 8 5 5 7 7 7 26 26 26 5 5 26 26 1 1 1 4 4 4 23 23 23 5 5 24 24 25 25 1 1 15 15 1 1 14 14 12 12 12 27 27 27 28 28 28 10 10 27 27 28 28 9 9 29 29 30 30 16 16 17 17 12 12 17 17 12 12 16 16 10 10 19 19 10 10 18 18 8 8 31 31 8 8 32 32 13 13 35 35 13 13 36 36 18 18 37 37 19 19 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 8 8 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">4 6 23 14 15 1 6 23 1 6 23 2 6 2 6 7 24 25 7 24 25 7 24 25 2 4 2 4 2 4 16 31 16 31 17 32 17 32 13 29 30 13 29 30 13 29 30 3 11 3 11 3 11 18 19 18 19 18 19 3 9 3 9 14 33 14 33 15 34 15 34 20 35 20 35 21 36 21 36 11 33 11 33 11 34 11 34 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">175.8396 -86.2436 48.4298 -172.1864 8.5464 115.6291 -0.9634 -120.7738 -61.0652 -177.6577 62.5319 179.047 0.9686 -4.3765 177.5451 -110.2747 134.9468 4.3682 0.8675 -113.911 115.5105 119.0034 4.2249 -126.3536 -178.8417 -0.8977 -61.98 115.964 67.0392 -115.0168 -179.496 0.4759 -0.1972 179.7747 179.6924 0.6985 0.4602 -178.5337 178.8689 -58.5742 56.4661 56.8083 179.3652 -65.5945 -58.8736 63.6832 178.7236 0.4305 -179.4188 123.0033 -56.846 -122.2565 57.8942 -86.0126 92.2761 152.6944 -29.017 35.0505 -146.6608 179.315 -0.8353 -0.9693 178.8804 -179.8549 -0.0593 0.4291 -179.7753 -179.8878 -0.1393 -0.159 179.5895 178.1726 -2.5009 -0.1612 179.1653 -178.1573 2.4034 0.1711 -179.2682 -0.2539 179.9472 179.775 -0.0238 -0.2797 179.9791 178.7315 -1.0097 -0.0084 179.5832 -179.3326 0.259 -0.0115 -179.6515 179.4258 -0.2142 0.171 179.7569 -179.4203 0.1656 -0.1612 -179.7471 179.4785</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.0980"
                                 y3="-0.2078"
                                 z3="-1.0801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="7.1550" y3="2.3438" z3="0.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.4194"
                                 y3="-2.5441"
                                 z3="0.9767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.3883"
                                 y3="0.3661"
                                 z3="-0.4021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.0689"
                                 y3="-0.1351"
                                 z3="-0.0369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.9604" y3="1.0730" z3="0.9199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="6.3607" y3="1.4549" z3="0.4108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8219"
                                 y3="-0.5129"
                                 z3="-0.7186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2997"
                                 y3="-0.4758"
                                 z3="0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.6747"
                                 y3="-0.9826"
                                 z3="0.5478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2056"
                                 y3="-1.1391"
                                 z3="0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1583"
                                 y3="-1.4658"
                                 z3="0.4049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.7627"
                                 y3="0.0105"
                                 z3="0.2303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7875"
                                 y3="0.3833"
                                 z3="-0.9881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5481"
                                 y3="-1.7224"
                                 z3="-0.0796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.4794"
                                 y3="0.0702"
                                 z3="-0.6188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.2399"
                                 y3="-2.0354"
                                 z3="0.2896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.0984"
                                 y3="0.9770"
                                 z3="1.1671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.4115"
                                 y3="-0.0567"
                                 z3="-0.9941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.1053"
                                 y3="1.8965"
                                 z3="0.8733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.4183"
                                 y3="0.8630"
                                 z3="-1.2879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.7651"
                                 y3="1.8395"
                                 z3="-0.3542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1863"
                                 y3="-1.0942"
                                 z3="0.4838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9233"
                                 y3="0.8244"
                                 z3="1.9835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.1952"
                                 y3="1.8155"
                                 z3="0.6790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.1019"
                                 y3="0.0469"
                                 z3="-1.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0790"
                                 y3="0.4651"
                                 z3="0.6250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.3181"
                                 y3="-0.2920"
                                 z3="-0.9744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.8974"
                                 y3="-1.9422"
                                 z3="0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.6713"
                                 y3="-1.1955"
                                 z3="1.6250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.9958"
                                 y3="1.3270"
                                 z3="-1.4848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.3387"
                                 y3="-2.4390"
                                 z3="0.1244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2919"
                                 y3="0.7986"
                                 z3="-0.8475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.0520"
                                 y3="-2.9853"
                                 z3="0.7831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.5889"
                                 y3="1.0310"
                                 z3="2.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1473"
                                 y3="-0.8122"
                                 z3="-1.7285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.3750"
                                 y3="2.6573"
                                 z3="1.5999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.9318"
                                 y3="0.8192"
                                 z3="-2.2439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.5488"
                                 y3="2.5557"
                                 z3="-0.5831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7226296 0.0812575 0.0768645</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="-1.59609"
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                                 x3="-5.284487"
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                                 x3="-6.823418"
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                                 z3="-1.000651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
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                           <bond atomRefs2="a6 a7" order="S"/>
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                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
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                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
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                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.324718 0.000000 6.466687 10.115553 0.000000 2.398945 2.430906 8.560651 0.000000 1.472713 3.367444 7.129905 1.460656 0.000000 2.576928 2.609871 7.549385 2.116160 1.573324 0.000000 3.158137 1.241103 8.960336 1.410987 2.128465 1.564180 0.000000 1.403287 5.523421 5.076285 3.702108 2.463820 3.346727 4.333624 0.000000 6.622044 10.681835 2.438929 8.973333 7.691277 8.323004 9.533493 5.275651 0.000000 8.110173 12.101601 2.810547 10.433577 9.110229 9.676920 10.954445 6.739373 1.547672 0.000000 4.238830 8.198718 2.406614 6.501018 5.153740 5.775451 7.024826 2.838618 2.607573 3.959830 0.000000 5.738348 9.638837 1.268455 7.984172 6.614148 7.164166 8.474262 4.337458 1.532373 2.570715 1.499612 0.000000 9.085144 13.157575 4.321206 11.459296 10.208692 10.831600 12.028156 7.772184 2.536890 1.521579 5.142959 3.912748 0.000000 2.383080 6.608597 4.866764 4.769492 3.731039 4.632589 5.477383 1.417652 4.417111 5.953332 2.460267 3.851697 6.791047 0.000000 2.497271 5.964870 4.234263 4.345008 2.901879 3.455776 4.769817 1.420570 5.072450 6.375020 2.465258 3.817862 7.606277 2.462396 0.000000 3.681616 7.859439 3.709023 6.068697 4.899868 5.688465 6.713058 2.440616 3.013208 4.550059 1.424440 2.569757 5.413268 1.403993 2.832435 0.000000 3.753796 7.331905 2.827747 5.742918 4.305343 4.786839 6.154366 2.437513 3.899115 5.080045 1.419911 2.510273 6.394783 2.821698 1.406538 2.443791 0.000000 9.606347 13.536113 5.172143 11.998450 10.787961 11.287532 12.467683 8.340931 3.351400 2.556261 5.840188 4.716875 1.419521 7.303821 8.258125 5.982000 7.104720 0.000000 9.725810 13.932233 5.206693 12.074591 10.867558 11.646605 12.773287 8.451628 3.411906 2.559832 5.926847 4.777560 1.419058 7.413274 8.361826 6.082211 7.195106 2.436991 0.000000 10.655591 14.611103 6.552180 13.053386 11.906761 12.453075 13.561773 9.448859 4.591478 3.859428 7.077855 6.035009 2.465214 8.309932 9.490440 7.047172 8.394572 1.413056 2.820137 0.000000 10.763926 14.980029 6.579971 13.123839 11.979392 12.780583 13.844240 9.547227 4.636195 3.862102 7.150018 6.083022 2.465052 8.406735 9.581375 7.132860 8.471761 2.819711 1.413654 2.443341 0.000000 11.199063 15.303461 7.161718 13.587887 12.467480 13.159264 14.217903 10.007755 5.125296 4.374957 7.660353 6.623651 2.853758 8.819658 10.098027 7.567917 9.011682 2.450226 2.450616 1.414507 1.414156 0.000000 2.108607 4.147587 6.826205 2.179165 1.105376 2.301986 2.951433 2.663925 7.586773 8.942511 5.033331 6.423685 10.108068 3.970170 2.741861 4.973553 4.065436 10.816096 10.695673 11.972859 11.864208 12.463641 0.000000 3.444225 3.073516 7.587854 2.890479 2.285719 1.101165 2.251826 3.971418 8.666443 9.928831 6.091775 7.383621 11.177987 5.339277 3.690785 6.244412 4.921337 11.682566 12.018029 12.911130 13.216571 13.635533 2.571775 0.000000 2.673245 3.097717 7.238345 2.884005 2.255091 1.100588 2.253386 3.231638 7.900646 9.243327 5.460440 6.809331 10.354200 4.358731 3.390996 5.340287 4.591859 10.690566 11.257023 11.840342 12.355791 12.629278 3.087552 1.811761 0.000000 2.896671 2.958945 9.167228 1.021791 2.266398 3.137528 2.238304 4.234364 9.417626 10.904026 7.033247 8.520056 11.859852 5.126980 5.028500 6.469054 6.390852 12.428702 12.379385 13.423945 13.378400 13.876319 2.771697 3.881352 3.859289 0.000000 6.514852 10.478418 3.161889 8.901319 7.682720 8.220822 9.385469 5.237561 1.109211 2.189491 2.853652 2.164212 2.763745 4.254000 5.215756 2.920244 4.186880 3.105448 3.800675 4.281397 4.811012 5.013341 7.737599 8.653980 7.678243 9.357478 0.000000 6.531605 10.752416 3.159705 8.872665 7.661728 8.482462 9.581142 5.251744 1.109290 2.189596 2.863526 2.166219 2.780089 4.262083 5.235607 2.925861 4.204797 3.752358 3.207093 4.782226 4.366543 5.040714 7.516765 8.894201 8.151829 9.204633 1.766044 0.000000 8.394932 12.407825 2.728339 10.647012 9.295689 9.931995 11.226476 7.012429 2.170937 1.104779 4.220601 2.795719 2.176022 6.341456 6.525279 4.967185 5.191635 3.429936 2.711611 4.614066 4.107250 4.888758 8.997404 10.106356 9.604333 11.099175 3.092210 2.532167 0.000000 8.371982 12.158022 2.702561 10.659179 9.299577 9.693975 11.046621 6.990852 2.169075 1.105109 4.200386 2.776867 2.175829 6.330412 6.492730 4.958662 5.158193 2.731226 3.412603 4.118820 4.600533 4.886912 9.167566 9.877227 9.191122 11.216299 2.542799 3.091033 1.766511 0.000000 2.560563 6.607437 5.847924 4.772396 4.023724 4.991636 5.559174 2.166510 5.069163 6.615656 3.460465 4.751592 7.267278 1.093927 3.442968 2.185611 3.915320 7.691635 7.804041 8.560561 8.662084 9.015316 4.419009 5.844909 4.716680 4.962625 4.778501 4.782509 7.066910 7.062495 0.000000 2.789340 5.462314 4.870943 4.046333 2.604208 2.894062 4.301843 2.197523 6.031157 7.246498 3.449424 4.676779 8.546969 3.460536 1.094057 3.926252 2.166710 9.210290 9.319706 10.477932 10.574849 11.108474 2.295480 2.850348 3.032622 4.833934 6.213580 6.241992 7.327329 7.283945 4.352866 0.000000 4.538423 8.719092 4.069951 6.923334 5.851978 6.667819 7.605928 3.425799 2.651463 4.175074 2.191858 2.811918 4.764695 2.155824 3.926968 1.094626 3.442977 5.261413 5.358048 6.202415 6.284940 6.665552 5.968945 7.282229 6.269794 7.238409 2.381756 2.376333 4.712580 4.716599 2.503582 5.020796 0.000000 4.667040 7.894150 2.460732 6.443267 4.982861 5.292333 6.747220 3.439008 4.195164 5.105417 2.160496 2.671119 6.541224 3.916720 2.180137 3.426928 1.095298 7.296989 7.377219 8.650479 8.718845 9.290957 4.618314 5.206833 5.136520 7.146282 4.622831 4.643575 5.080635 5.037626 5.010468 2.506581 4.337724 0.000000 9.361301 13.107505 4.967163 11.727892 10.505646 10.861099 12.080099 8.103445 3.406462 2.756486 5.648494 4.570297 2.178592 7.147168 7.967354 5.861213 6.828102 1.097683 3.432892 2.176647 3.917334 3.442351 10.596000 11.231639 10.191944 12.228592 2.959632 4.064697 3.754948 2.536908 7.581766 8.876983 5.245682 6.985547 0.000000 9.577574 13.826293 5.031224 11.865350 10.649960 11.515965 12.635230 8.304402 3.511366 2.762620 5.806501 4.680983 2.178128 7.344149 8.157175 6.041209 6.994264 3.432878 1.097523 3.917613 2.177231 3.442581 10.375203 11.844829 11.225312 12.138116 4.160225 3.123454 2.498750 3.727888 7.782504 9.077659 5.416016 7.133936 4.341407 0.000000 11.190653 15.011156 7.302212 13.575029 12.461191 12.919964 14.010988 10.026348 5.388126 4.732910 7.758574 6.780279 3.454631 8.880156 10.108438 7.674373 9.055640 2.177752 3.916224 1.096121 3.438109 2.179808 12.605794 13.402374 12.235980 13.965253 4.912085 5.662196 5.564392 4.824527 9.079580 11.089143 6.825261 9.327875 2.503095 5.013681 0.000000 11.372848 15.643890 7.346262 13.694571 12.583700 13.476211 14.493352 10.190070 5.455388 4.736622 7.874852 6.855768 3.454324 9.040051 10.259308 7.813252 9.182106 3.915810 2.178061 3.438227 1.096128 2.179583 12.421031 13.921294 13.110591 13.886494 5.717442 5.028915 4.806137 5.544988 9.248476 11.251036 6.957545 9.440003 5.013413 2.503527 4.346307 0.000000 12.094106 16.187967 8.255146 14.474082 13.397410 14.106462 15.119955 10.944897 6.182605 5.470772 8.683864 7.692968 3.949582 9.711785 11.102822 8.507382 10.052093 3.444325 3.444739 2.182589 2.182276 1.095830 13.421565 14.619215 13.563109 14.726911 6.016323 6.045057 5.965193 5.963080 9.827773 12.128241 7.558734 10.362611 4.348067 4.348348 2.514283 2.514070 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9773930 0.0725389 0.0702392</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 10504 LenP2D= 33104.</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= 254 RedAO= T EigKep= 6.50D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39.</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">-974.831166241805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.776026086425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055140155380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.094824541661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318798455236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.107300889396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012476347735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.231187420781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123886531384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236438220087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005250799306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236935748991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497528905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.237046365507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110616515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.237055976603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009611096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236825440851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000230535752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236825272609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000168242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236825858435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236825962904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236826004695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236826006558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236826006610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.236826006666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-975.236826007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.719772413948e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391443724847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.885264573340e+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=532916597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215732 IEndB=      215732 NGot=  4160749568 MDV=  3636123532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3636123532 LenY=  3636058575</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=  32385 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">-1.22815054e-01 -2.42726919e-01 -3.90644463e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 7 6 6 6 6 6 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">0.028159592 0.016885588 -0.031530175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038335148 0.041830093 0.012297803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005468141 -0.026686731 0.014031263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025985 -0.020787706 -0.031963209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012027406 -0.013760865 0.019199194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053912 0.008866963 0.014392165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027487113 -0.003804412 0.007113479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013436882 -0.005977519 0.009078150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006355252 -0.008874948 0.002296029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591216 -0.006368459 0.003771714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007717966 0.005447744 -0.000710539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024741243 0.009311078 -0.000452110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022181163 -0.021749584 0.007272147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002212017 0.013309339 -0.007402135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002927450 -0.014758543 0.007900501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007802578 0.012026166 -0.008996690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014783264 -0.010885165 0.002479047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471795 0.011592030 0.009632647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006849391 0.000507839 -0.013803592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002578232 0.009419781 0.008831668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005502744 -0.000456275 -0.011838798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010068080 0.009244612 -0.003032686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007691663 -0.008285119 0.001283767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958115 -0.000245185 0.005282999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005216730 0.000996668 -0.002182528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432617 -0.006491448 -0.007800254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401458 0.008591050 -0.000610633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544834 0.005905847 -0.006297844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002101429 -0.004550180 -0.002750538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025600 -0.001078009 0.004547174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004145901 0.004034122 -0.002664031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005595459 -0.002833424 0.000010997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006115235 0.001469787 0.000391662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006526700 -0.002984179 0.002310741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003923499 -0.001891552 0.005701414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674747 -0.006075578 -0.002993958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155734 0.004876366 0.004504193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003679178 -0.000113124 -0.005931729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005066396 0.004342930 -0.001367303</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041830093</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011378667</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">-975.264611430550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264911435804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300005254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264912056865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264857449077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054607788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264855561663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001887414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264857986487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002424824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264857950722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264858017682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264858020484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264858020654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264858020716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-975.264858021</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.704786646812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.326763069928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.853883005421e+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=532916597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215732 IEndB=      215732 NGot=  4160749568 MDV=  3636123532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3636123532 LenY=  3636058575</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=  32385 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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V 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="254">-18.820003 -18.764629 -18.755091 -14.048986 -10.028570 -10.027482 -9.993166 -9.991572 -9.936062 -9.932255 -9.930753 -9.927808 -9.927513 -9.926308 -9.914249 -9.912222 -9.906074 -9.906041 -9.904738 -9.903490 -9.903427 -9.899928 -1.004766 -0.974112 -0.949727 -0.899590 -0.798684 -0.777323 -0.726760 -0.710762 -0.703921 -0.698079 -0.672539 -0.668047 -0.637076 -0.600967 -0.571888 -0.563530 -0.555809 -0.544663 -0.523239 -0.513787 -0.501465 -0.477102 -0.461438 -0.450934 -0.436824 -0.429088 -0.427172 -0.415912 -0.413034 -0.402509 -0.397203 -0.395633 -0.391182 -0.379917 -0.372813 -0.371487 -0.363861 -0.355162 -0.351283 -0.349463 -0.340561 -0.334849 -0.329984 -0.311824 -0.310287 -0.306962 -0.295044 -0.293483 -0.292013 -0.254021 -0.251051 -0.231848 -0.225091 -0.221069 -0.219290 -0.203177 -0.097312 -0.060358 -0.041802 -0.037484 -0.035543 -0.010777 0.040385 0.042637 0.047078 0.077492 0.079955 0.084204 0.091596 0.095096 0.098970 0.100737 0.104904 0.113814 0.128177 0.135302 0.136660 0.138840 0.143377 0.146961 0.156283 0.160395 0.161056 0.169835 0.173485 0.181302 0.186492 0.187785 0.197255 0.201235 0.214873 0.223611 0.229587 0.232515 0.245482 0.251380 0.255313 0.256016 0.262549 0.265399 0.268756 0.276328 0.278466 0.291533 0.293120 0.297785 0.302775 0.307222 0.314730 0.317124 0.320588 0.330019 0.335152 0.343227 0.345669 0.346924 0.353410 0.360599 0.366816 0.370849 0.373498 0.375857 0.377777 0.382647 0.389800 0.394960 0.401669 0.405927 0.406378 0.413553 0.418953 0.423119 0.433606 0.435426 0.445016 0.454254 0.459058 0.471624 0.482990 0.484223 0.492435 0.511740 0.520318 0.523319 0.536986 0.555401 0.559243 0.588000 0.594819 0.605875 0.613362 0.615619 0.619247 0.634577 0.639257 0.646852 0.651735 0.662935 0.673441 0.733306 0.737969 0.745523 0.748196 0.750430 0.774029 0.796474 0.807523 0.820971 0.826597 0.830985 0.857156 0.872988 0.896689 0.902822 0.903570 0.911431 0.912576 0.920140 0.932750 0.939509 0.951399 0.990147 1.002644 1.019966 1.031182 1.034318 1.055990 1.063002 1.087194 1.093221 1.105756 1.131790 1.147912 1.155149 1.167961 1.181129 1.220610 1.222792 1.236489 1.261816 1.317384 1.328797 1.376572 1.418991 1.438222 1.466450 1.512364 1.629970 1.671022 1.773501 22.268516 22.354882 22.397213 22.452619 22.489372 22.534253 22.550985 22.553919 22.566537 22.592963 22.610875 22.653548 22.675090 22.678282 22.687409 22.709815 22.767306 22.778274 31.461132 41.513411 41.538270 41.543306</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">PT5612S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T22:13:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C 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="39">-0.247773 -0.173623 -0.213788 -0.367104 0.000241 -0.566646 0.124193 0.402595 -0.531968 -0.571784 0.328061 0.111350 0.512982 -0.424915 -0.375607 -0.320113 -0.364770 -0.432288 -0.432060 -0.237935 -0.237901 -0.248292 0.227869 0.259072 0.265171 0.320428 0.247412 0.247060 0.231536 0.232070 0.262649 0.246032 0.263380 0.283964 0.244028 0.244332 0.229823 0.229871 0.232450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               dictRef="cc:occupation"
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                        id="a34"
                        x3="1.09679822"
                        y3="-2.34002591"
                        z3="1.28475484"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.92990033"
                        y3="1.12932249"
                        z3="1.94837436"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.28448693"
                        y3="-1.20402138"
                        z3="-1.69546831"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.82341755"
                        y3="2.58670655"
                        z3="1.20264742"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.17898191"
                        y3="0.25074547"
                        z3="-2.44526228"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.95554836"
                        y3="2.15615639"
                        z3="-1.0006514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086166</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17NO3)]</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="4.04618"
                        y3="0.70028"
                        z3="-0.67457"/>
                  <atom elementType="O"
                        id="a2"
                        x3="8.11674"
                        y3="1.22149"
                        z3="0.69001"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.36263"
                        y3="-2.26067"
                        z3="1.27366"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.42706"
                        y3="0.53366"
                        z3="-0.9166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.23185"
                        y3="-0.12955"
                        z3="-0.40168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.83505"
                        y3="0.00526"
                        z3="1.04515"/>
                  <atom elementType="C"
                        id="a7"
                        x3="7.03599"
                        y3="0.71992"
                        z3="0.34253"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7888"
                        y3="0.18145"
                        z3="-0.32958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43413"
                        y3="-0.36476"
                        z3="0.17557"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.78079"
                        y3="-0.99019"
                        z3="0.61218"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.15241"
                        y3="-0.68008"
                        z3="0.27457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.21729"
                        y3="-1.18237"
                        z3="0.62165"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.96058"
                        y3="-0.13486"
                        z3="0.17435"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.67746"
                        y3="0.94342"
                        z3="-0.77012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59129"
                        y3="-1.00922"
                        z3="0.41964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.37506"
                        y3="0.5155"
                        z3="-0.46708"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.27958"
                        y3="-1.42611"
                        z3="0.7094"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.41336"
                        y3="0.94197"
                        z3="0.98087"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.61287"
                        y3="-0.36854"
                        z3="-1.06405"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.48373"
                        y3="1.76423"
                        z3="0.56263"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.68407"
                        y3="0.45079"
                        z3="-1.4879"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.12267"
                        y3="1.52234"
                        z3="-0.67595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.05051"
                        y3="-1.15052"
                        z3="-0.78455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.10331"
                        y3="-0.93484"
                        z3="1.55192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.24824"
                        y3="0.65434"
                        z3="1.71272"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.68415"
                        y3="0.81003"
                        z3="-1.86611"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.34626"
                        y3="0.66361"
                        z3="0.58187"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.41085"
                        y3="-0.25085"
                        z3="-0.92761"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.85297"
                        y3="-2.00784"
                        z3="0.18825"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.77101"
                        y3="-1.11481"
                        z3="1.7102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.86176"
                        y3="1.85761"
                        z3="-1.34194"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.4382"
                        y3="-1.59609"
                        z3="0.78744"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.47091"
                        y3="1.11694"
                        z3="-0.81467"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.0968"
                        y3="-2.34003"
                        z3="1.28476"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9299"
                        y3="1.12932"
                        z3="1.94837"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.28449"
                        y3="-1.20402"
                        z3="-1.69547"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.82342"
                        y3="2.58671"
                        z3="1.20265"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.17898"
                        y3="0.25075"
                        z3="-2.44526"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.95555"
                        y3="2.15616"
                        z3="-1.00065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</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/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-7641.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=000086166-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000086166</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 14 12 12 12 12 12 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="39">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 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="39">0 0 0 2 0 0 0 0 0 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="39">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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000140 0.000036 0.086249 0.027559</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">-9.191594e-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">1527.1365729898</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="4.04618"
                                 y3="0.700278"
                                 z3="-0.674573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.116736"
                                 y3="1.221486"
                                 z3="0.690014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.362629"
                                 y3="-2.260669"
                                 z3="1.273662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.427062"
                                 y3="0.533655"
                                 z3="-0.916595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.231846"
                                 y3="-0.129547"
                                 z3="-0.40168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.835049"
                                 y3="0.005258"
                                 z3="1.045152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="7.035986"
                                 y3="0.719916"
                                 z3="0.342532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.788797"
                                 y3="0.18145"
                                 z3="-0.329579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.43413"
                                 y3="-0.364763"
                                 z3="0.175573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.780791"
                                 y3="-0.990194"
                                 z3="0.612181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.152414"
                                 y3="-0.680083"
                                 z3="0.274571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.217287"
                                 y3="-1.182369"
                                 z3="0.621647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.96058"
                                 y3="-0.134857"
                                 z3="0.174348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.677463"
                                 y3="0.94342"
                                 z3="-0.770119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.591292"
                                 y3="-1.009216"
                                 z3="0.419636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.375063"
                                 y3="0.515499"
                                 z3="-0.467077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.279582"
                                 y3="-1.426113"
                                 z3="0.709402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.413365"
                                 y3="0.941966"
                                 z3="0.980869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.612874"
                                 y3="-0.368538"
                                 z3="-1.064052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.483728"
                                 y3="1.764232"
                                 z3="0.562625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.684075"
                                 y3="0.450791"
                                 z3="-1.487899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.122671"
                                 y3="1.522336"
                                 z3="-0.67595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.050512"
                                 y3="-1.150518"
                                 z3="-0.784554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.103312"
                                 y3="-0.93484"
                                 z3="1.551922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.248242"
                                 y3="0.654335"
                                 z3="1.712721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.684153"
                                 y3="0.810034"
                                 z3="-1.866109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.346262"
                                 y3="0.663613"
                                 z3="0.581865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.410847"
                                 y3="-0.250846"
                                 z3="-0.927607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.852967"
                                 y3="-2.007841"
                                 z3="0.188245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.771007"
                                 y3="-1.114812"
                                 z3="1.710198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.861758"
                                 y3="1.857606"
                                 z3="-1.341938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.438205"
                                 y3="-1.59609"
                                 z3="0.787438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.470905"
                                 y3="1.116937"
                                 z3="-0.814665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.096798"
                                 y3="-2.340026"
                                 z3="1.284755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.9299"
                                 y3="1.129322"
                                 z3="1.948374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.284487"
                                 y3="-1.204021"
                                 z3="-1.695468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.823418"
                                 y3="2.586707"
                                 z3="1.202647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.178982"
                                 y3="0.250745"
                                 z3="-2.445262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.955548"
                                 y3="2.156156"
                                 z3="-1.000651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.324718 0.000000 6.466687 10.115553 0.000000 2.398945 2.430906 8.560652 0.000000 1.472713 3.367444 7.129905 1.460656 0.000000 2.576928 2.609871 7.549385 2.116160 1.573324 0.000000 3.158137 1.241103 8.960336 1.410986 2.128464 1.564180 0.000000 1.403287 5.523421 5.076285 3.702109 2.463819 3.346727 4.333624 0.000000 6.622045 10.681835 2.438929 8.973333 7.691277 8.323005 9.533494 5.275651 0.000000 8.110173 12.101601 2.810546 10.433577 9.110228 9.676919 10.954444 6.739373 1.547671 0.000000 4.238831 8.198718 2.406614 6.501019 5.153740 5.775450 7.024826 2.838618 2.607573 3.959830 0.000000 5.738347 9.638837 1.268455 7.984172 6.614148 7.164165 8.474262 4.337458 1.532373 2.570715 1.499611 0.000000 9.085144 13.157575 4.321206 11.459296 10.208692 10.831599 12.028155 7.772184 2.536889 1.521579 5.142959 3.912748 0.000000 2.383079 6.608596 4.866763 4.769492 3.731038 4.632589 5.477382 1.417652 4.417111 5.953331 2.460267 3.851697 6.791047 0.000000 2.497271 5.964869 4.234263 4.345008 2.901879 3.455776 4.769816 1.420569 5.072450 6.375020 2.465258 3.817861 7.606276 2.462395 0.000000 3.681616 7.859439 3.709023 6.068697 4.899868 5.688465 6.713058 2.440616 3.013209 4.550058 1.424440 2.569758 5.413268 1.403993 2.832435 0.000000 3.753797 7.331905 2.827747 5.742918 4.305343 4.786839 6.154366 2.437513 3.899115 5.080045 1.419911 2.510272 6.394783 2.821698 1.406539 2.443791 0.000000 9.606346 13.536113 5.172143 11.998450 10.787961 11.287532 12.467683 8.340930 3.351400 2.556261 5.840188 4.716875 1.419520 7.303821 8.258125 5.982000 7.104719 0.000000 9.725810 13.932233 5.206693 12.074591 10.867557 11.646605 12.773287 8.451628 3.411905 2.559832 5.926847 4.777561 1.419059 7.413275 8.361826 6.082211 7.195106 2.436991 0.000000 10.655591 14.611104 6.552180 13.053387 11.906761 12.453075 13.561774 9.448860 4.591478 3.859428 7.077855 6.035010 2.465214 8.309932 9.490440 7.047172 8.394571 1.413056 2.820137 0.000000 10.763927 14.980029 6.579971 13.123840 11.979392 12.780583 13.844240 9.547228 4.636195 3.862102 7.150018 6.083023 2.465052 8.406736 9.581375 7.132860 8.471761 2.819711 1.413654 2.443341 0.000000 11.199063 15.303460 7.161718 13.587887 12.467479 13.159264 14.217902 10.007754 5.125295 4.374957 7.660353 6.623651 2.853758 8.819658 10.098027 7.567917 9.011682 2.450226 2.450615 1.414507 1.414156 0.000000 2.108607 4.147588 6.826204 2.179166 1.105376 2.301986 2.951432 2.663925 7.586773 8.942510 5.033331 6.423684 10.108067 3.970169 2.741861 4.973553 4.065436 10.816096 10.695673 11.972859 11.864207 12.463640 0.000000 3.444225 3.073516 7.587854 2.890479 2.285719 1.101165 2.251826 3.971418 8.666443 9.928830 6.091774 7.383621 11.177987 5.339277 3.690784 6.244412 4.921337 11.682566 12.018029 12.911130 13.216571 13.635533 2.571775 0.000000 2.673245 3.097717 7.238345 2.884005 2.255090 1.100587 2.253386 3.231637 7.900647 9.243327 5.460440 6.809331 10.354200 4.358730 3.390996 5.340287 4.591860 10.690566 11.257024 11.840343 12.355792 12.629278 3.087551 1.811761 0.000000 2.896672 2.958944 9.167229 1.021792 2.266398 3.137528 2.238304 4.234364 9.417627 10.904027 7.033248 8.520056 11.859852 5.126981 5.028500 6.469054 6.390853 12.428702 12.379386 13.423946 13.378401 13.876319 2.771698 3.881353 3.859288 0.000000 6.514852 10.478418 3.161889 8.901319 7.682720 8.220822 9.385469 5.237561 1.109212 2.189491 2.853652 2.164213 2.763744 4.254000 5.215756 2.920244 4.186880 3.105448 3.800675 4.281397 4.811012 5.013341 7.737599 8.653980 7.678243 9.357479 0.000000 6.531605 10.752417 3.159705 8.872666 7.661728 8.482462 9.581142 5.251744 1.109290 2.189596 2.863526 2.166220 2.780089 4.262083 5.235607 2.925862 4.204797 3.752359 3.207093 4.782227 4.366543 5.040713 7.516765 8.894201 8.151830 9.204633 1.766044 0.000000 8.394932 12.407825 2.728339 10.647012 9.295689 9.931994 11.226476 7.012429 2.170936 1.104779 4.220601 2.795720 2.176021 6.341456 6.525279 4.967185 5.191635 3.429935 2.711611 4.614065 4.107250 4.888757 8.997404 10.106356 9.604333 11.099175 3.092210 2.532167 0.000000 8.371983 12.158022 2.702561 10.659179 9.299577 9.693975 11.046621 6.990852 2.169075 1.105109 4.200386 2.776867 2.175829 6.330412 6.492731 4.958663 5.158193 2.731226 3.412603 4.118819 4.600533 4.886911 9.167566 9.877227 9.191123 11.216300 2.542799 3.091033 1.766510 0.000000 2.560563 6.607437 5.847925 4.772396 4.023724 4.991636 5.559174 2.166511 5.069163 6.615656 3.460466 4.751593 7.267278 1.093928 3.442968 2.185611 3.915321 7.691635 7.804041 8.560562 8.662084 9.015315 4.419009 5.844909 4.716681 4.962626 4.778501 4.782509 7.066910 7.062496 0.000000 2.789340 5.462314 4.870943 4.046333 2.604208 2.894062 4.301843 2.197523 6.031158 7.246498 3.449424 4.676779 8.546969 3.460536 1.094057 3.926252 2.166711 9.210290 9.319707 10.477932 10.574849 11.108474 2.295480 2.850348 3.032622 4.833935 6.213580 6.241992 7.327330 7.283945 4.352866 0.000000 4.538423 8.719092 4.069951 6.923334 5.851978 6.667819 7.605928 3.425799 2.651463 4.175073 2.191858 2.811919 4.764695 2.155824 3.926968 1.094626 3.442977 5.261413 5.358048 6.202416 6.284940 6.665552 5.968945 7.282229 6.269794 7.238410 2.381756 2.376334 4.712580 4.716599 2.503582 5.020796 0.000000 4.667041 7.894151 2.460732 6.443268 4.982861 5.292333 6.747220 3.439008 4.195164 5.105416 2.160496 2.671118 6.541223 3.916720 2.180137 3.426929 1.095298 7.296988 7.377219 8.650479 8.718845 9.290957 4.618314 5.206833 5.136520 7.146283 4.622831 4.643575 5.080635 5.037626 5.010468 2.506582 4.337724 0.000000 9.361300 13.107505 4.967162 11.727892 10.505645 10.861098 12.080098 8.103445 3.406462 2.756485 5.648493 4.570297 2.178591 7.147168 7.967353 5.861213 6.828101 1.097682 3.432892 2.176647 3.917334 3.442351 10.595999 11.231639 10.191944 12.228592 2.959631 4.064697 3.754947 2.536907 7.581766 8.876983 5.245681 6.985546 0.000000 9.577574 13.826293 5.031223 11.865350 10.649960 11.515964 12.635230 8.304402 3.511365 2.762620 5.806501 4.680984 2.178127 7.344149 8.157175 6.041208 6.994264 3.432878 1.097523 3.917613 2.177231 3.442580 10.375203 11.844829 11.225312 12.138117 4.160225 3.123453 2.498750 3.727887 7.782504 9.077659 5.416016 7.133935 4.341406 0.000000 11.190654 15.011157 7.302213 13.575030 12.461191 12.919964 14.010988 10.026348 5.388126 4.732911 7.758574 6.780280 3.454631 8.880156 10.108439 7.674374 9.055640 2.177753 3.916224 1.096122 3.438109 2.179808 12.605794 13.402374 12.235980 13.965253 4.912086 5.662197 5.564392 4.824527 9.079581 11.089143 6.825261 9.327875 2.503096 5.013681 0.000000 11.372848 15.643890 7.346262 13.694572 12.583700 13.476211 14.493351 10.190070 5.455387 4.736622 7.874852 6.855768 3.454324 9.040051 10.259308 7.813252 9.182106 3.915809 2.178060 3.438227 1.096127 2.179582 12.421031 13.921294 13.110591 13.886495 5.717442 5.028915 4.806136 5.544988 9.248476 11.251036 6.957545 9.440003 5.013412 2.503527 4.346307 0.000000 12.094105 16.187967 8.255145 14.474082 13.397409 14.106461 15.119954 10.944896 6.182604 5.470772 8.683864 7.692968 3.949582 9.711785 11.102821 8.507381 10.052092 3.444325 3.444738 2.182588 2.182275 1.095830 13.421564 14.619214 13.563109 14.726911 6.016322 6.045056 5.965192 5.963080 9.827772 12.128241 7.558733 10.362611 4.348067 4.348348 2.514282 2.514070 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17NO3</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="-3.933912"
                                 y3="-0.952773"
                                 z3="-0.406471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.028066"
                                 y3="-0.82388"
                                 z3="0.980782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.439408"
                                 y3="2.615727"
                                 z3="0.053181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.31012"
                                 y3="-0.934986"
                                 z3="-0.735498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.124245"
                                 y3="-0.099843"
                                 z3="-0.563003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.753058"
                                 y3="0.438425"
                                 z3="0.774985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.941317"
                                 y3="-0.528512"
                                 z3="0.459178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.682861"
                                 y3="-0.323306"
                                 z3="-0.317826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.530263"
                                 y3="0.436206"
                                 z3="-0.036802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.86895"
                                 y3="1.203129"
                                 z3="0.085808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.057634"
                                 y3="0.740747"
                                 z3="-0.134178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.305681"
                                 y3="1.35738"
                                 z3="-0.034328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.056338"
                                 y3="0.251895"
                                 z3="0.107365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.56387"
                                 y3="-1.193355"
                                 z3="-0.342546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.498707"
                                 y3="1.079877"
                                 z3="-0.194616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.267062"
                                 y3="-0.663543"
                                 z3="-0.248808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.192355"
                                 y3="1.593883"
                                 z3="-0.107476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.49473"
                                 y3="-0.331905"
                                 z3="1.324751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.730529"
                                 y3="-0.102581"
                                 z3="-1.08994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.57236"
                                 y3="-1.245661"
                                 z3="1.346832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.809098"
                                 y3="-1.016288"
                                 z3="-1.074171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.233206"
                                 y3="-1.593025"
                                 z3="0.145395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.936145"
                                 y3="0.633615"
                                 z3="-1.368306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.030289"
                                 y3="1.504012"
                                 z3="0.790232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.178199"
                                 y3="0.17222"
                                 z3="1.674965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.550298"
                                 y3="-1.61783"
                                 z3="-1.456675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.435198"
                                 y3="-0.292341"
                                 z3="0.794181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.526584"
                                 y3="-0.170754"
                                 z3="-0.965301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.948639"
                                 y3="1.913928"
                                 z3="-0.756185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.839658"
                                 y3="1.816965"
                                 z3="1.004292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.73797"
                                 y3="-2.269408"
                                 z3="-0.43462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.352025"
                                 y3="1.763125"
                                 z3="-0.150111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.584952"
                                 y3="-1.350481"
                                 z3="-0.268689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.019829"
                                 y3="2.6713"
                                 z3="-0.01216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.994153"
                                 y3="-0.059015"
                                 z3="2.26276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.413406"
                                 y3="0.347972"
                                 z3="-2.039146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.900632"
                                 y3="-1.680617"
                                 z3="2.297902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.320934"
                                 y3="-1.273158"
                                 z3="-2.008803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.071725"
                                 y3="-2.298362"
                                 z3="0.160487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9773931 0.0725389 0.0702392</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= 13861 NPrTT= 71389 LenC2= 10504 LenP2D= 33104.</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= 254 RedAO= T EigKep= 6.50D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39.</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">-974.875575413310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.754873639457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120701773853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.105609268775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350735629318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.170045665255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064436396479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.258050573948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088004908693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.263309762596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005259188649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264579747025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001269984429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264732663244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152916218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264754000000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021336756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819222435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065222435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819176578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819584626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819654620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819675141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819677745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819677803</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">-975.264819677821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-975.264819677830</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">-975.264819678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.704788854005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.326763395688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.853883117620e+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=532917017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      216152 IEndB=      216152 NGot=  4160749568 MDV=  3636123112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3636123112 LenY=  3636058155</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=  32385 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 4160748920 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=532712577.</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= 32385 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.71D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.91D+02 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 6.12D-01 6.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.07D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 6.41D-08 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 7.13D-12 2.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.44D-15 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 572 with 120 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 217.34 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">325.807 -6.935 176.706 -7.593 3.165 149.521</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">494.503 -1.108 380.896 -20.998 9.116 290.971</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">PT2183.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T22:18:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.82001 -18.76463 -18.75509 -14.04898 -10.02857 -10.02749 -9.99316 -9.99158 -9.93607 -9.93226 -9.93075 -9.92781 -9.92752 -9.92631 -9.91424 -9.91222 -9.90606 -9.90603 -9.90473 -9.90348 -9.90341 -9.89993 -1.00477 -0.97411 -0.94973 -0.89959 -0.79869 -0.77730 -0.72676 -0.71076 -0.70392 -0.69808 -0.67254 -0.66805 -0.63708 -0.60097 -0.57189 -0.56353 -0.55581 -0.54466 -0.52324 -0.51379 -0.50146 -0.47710 -0.46142 -0.45093 -0.43682 -0.42909 -0.42717 -0.41591 -0.41304 -0.40251 -0.39720 -0.39563 -0.39118 -0.37992 -0.37281 -0.37149 -0.36386 -0.35516 -0.35129 -0.34946 -0.34056 -0.33485 -0.32998 -0.31182 -0.31029 -0.30696 -0.29504 -0.29348 -0.29201 -0.25402 -0.25106 -0.23185 -0.22509 -0.22107 -0.21930 -0.20318</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.09731 -0.06036 -0.04181 -0.03748 -0.03555 -0.01078 0.04038 0.04262 0.04708 0.07749 0.07995 0.08422 0.09160 0.09510 0.09897 0.10074 0.10491 0.11380 0.12818 0.13530 0.13666 0.13884 0.14338 0.14696 0.15629 0.16040 0.16106 0.16984 0.17348 0.18130 0.18649 0.18778 0.19726 0.20123 0.21487 0.22361 0.22958 0.23252 0.24549 0.25138 0.25533 0.25600 0.26255 0.26536 0.26875 0.27632 0.27847 0.29153 0.29312 0.29776 0.30275 0.30722 0.31475 0.31711 0.32058 0.33002 0.33516 0.34322 0.34567 0.34693 0.35342 0.36060 0.36681 0.37085 0.37352 0.37586 0.37779 0.38264 0.38982 0.39497 0.40174 0.40597 0.40640 0.41356 0.41898 0.42312 0.43363 0.43542 0.44503 0.45425 0.45906 0.47164 0.48300 0.48423 0.49246 0.51173 0.52031 0.52333 0.53699 0.55541 0.55924 0.58799 0.59483 0.60587 0.61336 0.61562 0.61924 0.63458 0.63928 0.64687 0.65172 0.66296 0.67345 0.73330 0.73797 0.74555 0.74820 0.75044 0.77402 0.79645 0.80752 0.82096 0.82659 0.83100 0.85717 0.87302 0.89669 0.90282 0.90357 0.91144 0.91258 0.92013 0.93275 0.93951 0.95140 0.99014 1.00264 1.01997 1.03117 1.03433 1.05601 1.06302 1.08719 1.09322 1.10577 1.13180 1.14791 1.15515 1.16795 1.18114 1.22062 1.22280 1.23649 1.26183 1.31739 1.32878 1.37657 1.41898 1.43819 1.46645 1.51237 1.62996 1.67102 1.77347 22.26852 22.35489 22.39720 22.45261 22.48937 22.53426 22.55098 22.55393 22.56654 22.59296 22.61088 22.65355 22.67510 22.67828 22.68741 22.70981 22.76730 22.77828 31.46113 41.51341 41.53827 41.54331</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C 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="39">-0.241326 -0.185101 -0.226776 -0.401284 -0.004922 -0.540686 0.148512 0.350255 -0.528217 -0.566103 0.288094 0.123271 0.492112 -0.391737 -0.337209 -0.315968 -0.364433 -0.412120 -0.420713 -0.230462 -0.228294 -0.243807 0.250933 0.254497 0.268209 0.323981 0.249056 0.247920 0.231375 0.232060 0.257520 0.247654 0.252383 0.279063 0.233192 0.233673 0.224019 0.223941 0.227436</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.241326 -0.185101 -0.226776 -0.077302 0.246011 -0.017979 0.148512 0.350255 -0.031241 -0.102668 0.288094 0.123271 0.492112 -0.134217 -0.089555 -0.063585 -0.085371 -0.178927 -0.187041 -0.006443 -0.004354 -0.016371</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">3.29949580e-01 -5.22659022e-01 -9.00061695e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.25807285e+02 -6.93495189e+00 1.76705556e+02 -7.59293104e+00 3.16454485e+00 1.49520876e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.6728 -2.7392 -0.0008 -0.0004 0.0006 1.7769 12.9387 16.8486 25.8079</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">12.4275 16.5568 25.7333 33.2351 43.5801 56.4642 82.8707 91.1008 105.1687 125.9080 157.1641 191.8747 245.8780 278.8406 282.7533 321.5270 331.2067 379.1113 403.0820 413.7171 451.2548 462.1364 477.3067 489.3176 500.8831 521.5965 552.7010 568.7854 589.8241 617.5011 626.1392 629.5817 705.7885 728.8596 732.8192 742.4340 760.4925 774.5956 783.9570 827.5676 831.1256 843.1923 844.4436 854.5873 918.4577 937.1261 964.6598 972.4076 975.7444 982.3650 984.9767 989.6705 993.8536 995.6012 1003.9836 1011.0651 1026.1187 1026.4105 1068.1745 1080.6217 1096.4220 1112.0711 1120.6642 1137.5316 1171.6054 1172.3923 1176.7642 1186.4742 1216.2625 1217.7298 1221.9422 1250.4856 1271.0225 1288.8532 1305.8230 1326.3101 1333.1474 1337.2557 1346.5540 1374.4750 1381.4996 1424.8722 1427.0622 1433.6867 1439.7466 1469.1126 1483.4992 1494.9281 1561.2977 1587.2731 1592.4675 1614.2864 1620.0868 1763.0895 2969.4614 3011.7983 3016.1921 3021.6126 3053.8192 3071.2679 3112.4714 3113.8105 3130.3923 3134.5025 3142.1525 3146.2180 3150.1481 3161.2398 3164.9175 3173.2810 3559.5264</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.6623 5.0754 4.8018 5.4709 4.9394 5.1883 3.7109 4.6658 3.1810 4.7986 5.7102 6.7564 5.2410 7.1860 5.0671 3.2593 3.2781 5.3531 2.8258 2.9636 3.6749 4.0101 1.6251 3.0662 3.6406 4.0400 4.5772 2.1107 2.0256 6.3345 7.2978 5.2091 1.8297 3.1007 4.5747 3.6282 2.0592 3.5823 1.5436 1.4030 2.9671 1.6528 3.4161 1.2508 1.5221 4.7322 1.3926 4.9755 1.3880 2.2752 1.7816 6.0459 1.3311 1.6981 2.6499 2.6355 2.3487 2.6349 3.2518 1.5719 1.4662 1.8562 1.4488 1.1605 1.0516 1.3750 1.3953 1.1157 2.3238 2.0110 2.4549 1.8876 1.1806 2.0016 1.3185 1.2546 1.2911 1.7101 1.7715 5.2439 7.9514 3.2588 1.1738 1.1239 2.1805 1.1057 2.3260 2.5323 7.8001 7.5172 6.0546 6.1904 6.8341 10.8451 1.0600 1.0604 1.0978 1.0874 1.0609 1.1028 1.0874 1.0868 1.0905 1.1071 1.0957 1.0878 1.0877 1.1015 1.0961 1.0969 1.0824</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0004 0.0008 0.0019 0.0036 0.0055 0.0097 0.0150 0.0228 0.0207 0.0448 0.0831 0.1466 0.1867 0.3292 0.2387 0.1985 0.2119 0.4533 0.2705 0.2989 0.4409 0.5046 0.2181 0.4325 0.5381 0.6476 0.8238 0.4023 0.4152 1.4231 1.6857 1.2165 0.5370 0.9705 1.4475 1.1783 0.7017 1.2664 0.5589 0.5661 1.2076 0.6924 1.4352 0.5382 0.7565 2.4485 0.7635 2.7719 0.7786 1.2937 1.0184 3.4889 0.7747 0.9917 1.5738 1.5873 1.4570 1.6355 2.1860 1.0815 1.0385 1.3525 1.0721 0.8848 0.8505 1.1135 1.1384 0.9254 2.0254 1.7569 2.1596 1.7390 1.1237 1.9590 1.3247 1.3003 1.3519 1.8018 1.8925 5.8368 8.9412 3.8982 1.4084 1.3611 2.6631 1.4061 3.0160 3.3343 11.2026 11.1586 9.0465 9.5045 10.5683 19.8624 5.5070 5.6674 5.8842 5.8496 5.8292 6.1289 6.2063 6.2087 6.2963 6.4087 6.3739 6.3443 6.3598 6.4853 6.4685 6.5076 8.0802</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2213 0.8453 1.0057 0.0971 2.3246 2.5783 4.7156 0.3455 1.5000 0.2339 0.5160 3.6865 7.6527 5.6125 0.5373 1.7743 3.8866 2.7152 0.0011 0.0825 7.5965 5.6448 55.6252 6.6681 18.4788 24.5080 11.3873 8.3603 115.3859 0.0801 11.1808 21.3985 51.2339 2.7963 4.2572 21.1918 31.8660 15.1018 24.1869 4.5298 21.3534 52.8322 5.8112 0.2487 1.3697 169.7171 0.1358 95.3339 0.0109 3.3159 4.1012 0.0029 1.9547 0.2965 8.0868 113.9773 61.8944 71.0933 0.1674 8.3866 33.4690 65.1741 18.0904 1.2476 0.1090 289.3252 84.0286 0.5077 131.3157 18.1127 172.0003 43.0605 0.1190 212.5160 16.1790 0.6431 98.5375 50.2279 27.9992 74.3825 0.1926 4.1125 8.7814 15.1609 6.8889 13.5592 22.4699 34.9691 81.8931 189.2070 1.3552 37.4721 123.5811 566.4878 24.9390 15.4785 4.3476 28.9926 3.6122 15.9080 9.7077 9.5191 9.9187 6.8410 45.5065 3.3209 8.9684 26.8429 19.1369 4.1714 31.5909</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 7 6 6 6 6 6 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>
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                            dictRef="cc:rotconst"
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               <property>
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               </property>
            </propertyList>
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                        id="a24"
                        x3="6.103312"
                        y3="-0.93484"
                        z3="1.551922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.248242"
                        y3="0.654335"
                        z3="1.712721"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.684153"
                        y3="0.810034"
                        z3="-1.866109"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.346262"
                        y3="0.663613"
                        z3="0.581865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.410847"
                        y3="-0.250846"
                        z3="-0.927607"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.852967"
                        y3="-2.007841"
                        z3="0.188245"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.771007"
                        y3="-1.114812"
                        z3="1.710198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.861758"
                        y3="1.857606"
                        z3="-1.341938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.438205"
                        y3="-1.59609"
                        z3="0.787438"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.470905"
                        y3="1.116937"
                        z3="-0.814665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.096798"
                        y3="-2.340026"
                        z3="1.284755"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9299"
                        y3="1.129322"
                        z3="1.948374"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.284487"
                        y3="-1.204021"
                        z3="-1.695468"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.823418"
                        y3="2.586707"
                        z3="1.202647"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.178982"
                        y3="0.250745"
                        z3="-2.445262"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.955548"
                        y3="2.156156"
                        z3="-1.000651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO3/c20-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)22-18-12-17(21)19-18/h1-5,7-10,18-19H,6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,16,17,14,15,9,6,13,11,8,12,7,5,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39OO1O1NCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4s6;s1;;s9;;s3s9s11;s10;s8;s8;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s4;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
