<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="-1.4692"
                        y3="1.7899"
                        z3="-0.0888"/>
                  <atom elementType="O" id="a2" x3="4.3017" y3="1.6298" z3="0.4392"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3308"
                        y3="2.0082"
                        z3="-0.6883"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5340"
                        y3="0.0108"
                        z3="-0.0510"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6758"
                        y3="-0.7744"
                        z3="-0.0386"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8063"
                        y3="-0.5232"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9663"
                        y3="-0.2107"
                        z3="-0.0896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8494"
                        y3="0.6022"
                        z3="-0.0297"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2660"
                        y3="0.2766"
                        z3="0.0095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5672"
                        y3="-2.1770"
                        z3="0.0268"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1030"
                        y3="-1.0188"
                        z3="-0.0755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7040"
                        y3="-2.9850"
                        z3="0.0409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9718"
                        y3="-2.4060"
                        z3="-0.0103"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6740"
                        y3="-1.0558"
                        z3="0.0739"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2172"
                        y3="1.2968"
                        z3="-0.0168"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1372"
                        y3="1.2352"
                        z3="-0.1581"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.0328"
                        y3="-1.3681"
                        z3="0.1118"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.5761"
                        y3="0.9842"
                        z3="0.0213"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.9839"
                        y3="-0.3483"
                        z3="0.0855"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.5832"
                        y3="3.0336"
                        z3="0.4377"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9794"
                        y3="-1.1638"
                        z3="-0.8719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9436"
                        y3="-1.0830"
                        z3="0.9318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6438"
                        y3="1.0175"
                        z3="-0.0856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6016"
                        y3="-2.6740"
                        z3="0.0681"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1051"
                        y3="-0.6016"
                        z3="-0.1292"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6025"
                        y3="-4.0652"
                        z3="0.0907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8567"
                        y3="-3.0358"
                        z3="-0.0027"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9707"
                        y3="-1.8821"
                        z3="0.0967"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9254"
                        y3="2.3424"
                        z3="-0.0666"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3511"
                        y3="-2.4053"
                        z3="0.1620"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.3171"
                        y3="1.7781"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.0420"
                        y3="-0.5915"
                        z3="0.1151"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.8014"
                        y3="3.5754"
                        z3="0.9782"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.6677"
                        y3="3.3998"
                        z3="-0.5897"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5375"
                        y3="3.1901"
                        z3="0.9474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/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-27541.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=000089591.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000089591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="35">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 16 20 16 5 6 23 7 10 8 21 22 11 16 9 14 15 12 24 13 25 13 26 27 17 28 18 29 19 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2485 1.3669 1.4317 1.2365 1.3858 1.4437 1.0133 1.4092 1.4083 1.5348 1.0957 1.0957 1.3947 1.4576 1.4541 1.395 1.3951 1.3948 1.0868 1.3949 1.0868 1.3947 1.0861 1.0862 1.3947 1.0853 1.3949 1.0867 1.3947 1.0861 1.395 1.0862 1.0861 1.094 1.094 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">16 5 5 6 4 4 7 4 4 4 8 8 21 5 5 11 1 1 6 8 8 14 5 5 12 7 7 13 10 10 13 11 11 12 9 9 17 9 9 18 2 2 3 14 14 19 15 15 19 17 17 18 2 2 2 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">20 6 23 23 7 10 10 8 21 22 21 22 22 11 16 16 6 9 9 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 3 7 7 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.7485 123.7138 118.2918 117.9894 121.8416 120.0787 118.0798 111.0434 109.5615 109.5951 107.8148 107.8146 110.9917 120.9455 120.3909 118.6636 119.4408 120.7296 119.8295 120.0048 119.9995 119.9957 120.969 121.7178 117.3132 120.0002 121.9078 118.0855 120.0014 120.0301 119.9684 120.0041 120.0219 119.9737 120.0047 122.5909 117.4044 119.9882 121.4265 118.5852 124.2275 111.4513 124.3212 120.0078 120.0397 119.9525 120.007 120.0188 119.9742 119.9966 120.007 119.9964 110.1542 110.1438 108.1509 110.6954 108.8191 108.8164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">20 20 16 16 16 6 6 23 23 5 5 5 23 23 23 4 4 10 10 4 4 7 7 4 4 21 21 22 22 5 5 16 16 5 5 11 11 1 1 6 6 8 8 15 15 8 8 14 14 5 5 24 24 7 7 25 25 10 10 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">16 16 20 20 20 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 7 33 34 35 7 10 7 10 8 21 22 8 21 22 11 16 11 16 12 24 12 24 1 9 1 9 1 9 13 25 13 25 2 3 2 3 14 15 14 15 17 28 17 28 18 29 18 29 13 26 13 26 12 27 12 27 11 27 11 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-0.0039 -179.9485 61.1104 -61.2746 179.9226 -179.9839 -0.0024 -0.8141 179.1674 179.9998 -61.0148 60.9933 0.8277 119.8131 -118.1789 179.9726 -0.0142 -0.0092 -179.996 -179.9726 0.0334 0.0095 -179.9844 -0.1068 179.8208 -120.1362 59.7913 119.9637 -60.1088 0.0071 179.0679 179.9941 -0.9451 149.9331 -30.0115 -30.054 150.0014 179.9253 -0.0982 -0.0013 179.9752 179.9858 -0.0063 0.0093 -179.9827 -179.977 0.0099 -0.0006 179.9864 -0.0077 -179.9441 179.9865 0.0501 -0.005 179.7926 -179.1014 0.6963 0.0054 -179.7924 179.9418 0.144 -0.0086 -179.9966 179.9838 -0.0042 -0.009 -179.9971 -179.9962 0.0157 -0.0009 -179.9947 179.9871 -0.0067 0.0097 -179.9965 179.9978 -0.0084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9535 LenP2D= 30426.</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= 230 RedAO= T EigKep= 6.13D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 10 out of a maximum of 181</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="99">0.00465 0.00705 0.01093 0.01272 0.01368 0.01460 0.01830 0.01887 0.01926 0.02001 0.02014 0.02094 0.02111 0.02135 0.02148 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02162 0.02174 0.03244 0.03527 0.05526 0.06071 0.06353 0.09721 0.10122 0.10732 0.12637 0.14501 0.15694 0.15976 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16025 0.16047 0.16128 0.21853 0.21927 0.21998 0.22011 0.22192 0.22509 0.23460 0.23838 0.24529 0.24882 0.24944 0.24982 0.25007 0.25151 0.27519 0.28952 0.33105 0.33880 0.34338 0.34353 0.34436 0.35052 0.35178 0.35210 0.35224 0.35258 0.35265 0.35267 0.35278 0.35341 0.35407 0.37255 0.38015 0.39007 0.40471 0.41733 0.42222 0.42414 0.44143 0.44967 0.45695 0.46195 0.46331 0.46414 0.46476 0.46479 0.47597 0.48988 0.50096 0.64124 0.83660 0.86597</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.66914718D-07.</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">0.00196178 0.00000245 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000099 0.00000043 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.38858 2.64815 2.79535 2.39801 2.60808 2.73699 1.95625 2.73767 2.70989 2.90485 2.10452 2.10414 2.68786 2.78317 2.83079 2.68689 2.68663 2.65172 2.06722 2.65296 2.06626 2.68239 2.07199 2.06772 2.66552 2.06973 2.66139 2.06945 2.67383 2.06978 2.67607 2.06971 2.07053 2.08462 2.08464 2.07754 2.01033 2.15134 2.06554 2.06630 2.11788 2.11200 2.05330 1.92790 1.95251 1.95201 1.88752 1.88844 1.85213 2.08918 2.09511 2.09890 2.09383 2.12463 2.06473 2.14009 2.06279 2.08031 2.11524 2.08871 2.07923 2.12301 2.05448 2.10570 2.11203 2.07925 2.09191 2.07361 2.10461 2.10497 2.09965 2.10645 2.07708 2.10231 2.06163 2.11925 2.11052 1.97716 2.19550 2.09589 2.09338 2.09392 2.09459 2.09410 2.09450 2.09363 2.09396 2.09560 1.92743 1.92737 1.82737 1.90083 1.94031 1.94009 0.00002 -3.14134 1.04690 -1.05655 3.13691 -3.13958 0.00164 0.00253 -3.13944 3.13980 -1.03975 1.03534 -0.00231 2.10132 -2.10677 3.14088 -0.00066 -0.00035 3.14130 -3.14101 0.00144 0.00022 -3.14052 -0.00038 3.14108 -2.14245 0.99901 2.14166 -1.00007 0.00025 3.14159 -3.14140 -0.00006 3.14003 -0.00131 -0.00150 3.14034 -3.14153 -0.00012 0.00020 -3.14158 3.14119 -0.00052 -0.00021 3.14126 -3.14119 0.00024 0.00022 -3.14153 0.00002 -3.14127 3.14077 -0.00052 0.00000 -3.14105 -3.14134 0.00080 -0.00013 3.14091 3.14115 -0.00099 0.00004 -3.14151 -3.14144 0.00020 -0.00005 3.14153 -3.14148 0.00009 0.00014 -3.14153 -3.14151 0.00002 -0.00013 3.14153 3.14148 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00004 0.00003 0.00003 0.00005 0.00000 -0.00004 0.00002 0.00005 0.00004 -0.00005 -0.00002 0.00005 -0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00003 0.00022 0.00025 0.00002 -0.00001 -0.00010 0.00001 0.00006 0.00004 -0.00012 0.00007 -0.00006 0.00004 -0.00023 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00013 0.00012 -0.00017 0.00004 -0.00004 0.00012 -0.00007 0.00009 -0.00003 -0.00010 -0.00014 0.00023 -0.00006 0.00002 -0.00009 0.00007 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00008 0.00010 -0.00002 0.00005 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00005 -0.00008 -0.00013 0.00006 0.00011 0.00008 0.00039 -0.00012 -0.00004 -0.00003 -0.00001 -0.00031 -0.00025 0.00013 0.00019 -0.00017 -0.00030 -0.00047 -0.00061 -0.00074 -0.00091 -0.00023 -0.00031 -0.00029 -0.00037 0.00022 0.00012 0.00028 0.00017 0.00170 0.00149 0.00177 0.00157 0.00180 0.00159 0.00011 0.00012 0.00019 0.00019 0.00031 -0.00023 0.00023 -0.00030 0.00001 0.00000 0.00022 0.00021 -0.00001 0.00005 0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00007 -0.00011 0.00003 -0.00001 0.00010 -0.00015 0.00009 -0.00016 -0.00012 0.00013 -0.00008 0.00017 0.00002 -0.00001 -0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00001 -0.00010 -0.00009 0.00007 -0.00004 0.00001 0.00006 0.00014 0.00006 -0.00008 -0.00009 0.00021 -0.00003 0.00010 0.00010 0.00006 0.00001 -0.00008 -0.00005 -0.00003 -0.00002 -0.00004 0.00003 -0.00003 -0.00009 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00004 -0.00003 0.00026 0.00003 0.00003 -0.00006 0.00001 0.00006 -0.00006 -0.00011 0.00016 0.00010 0.00029 -0.00030 -0.00016 0.00001 -0.00006 0.00005 -0.00011 0.00006 0.00005 0.00017 -0.00011 -0.00005 -0.00001 -0.00009 0.00010 0.00002 -0.00016 0.00013 0.00008 -0.00009 0.00001 -0.00004 -0.00002 0.00006 0.00001 -0.00014 0.00014 0.00003 -0.00018 0.00015 -0.00017 0.00021 -0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00016 -0.00001 0.00016 -0.00031 -0.00001 0.00002 -0.00077 -0.00051 -0.00004 0.00024 0.00013 0.00014 0.00054 -0.00091 -0.00051 0.00041 0.00081 0.00079 0.00145 0.00186 0.00184 0.00082 0.00070 0.00043 0.00031 -0.00077 -0.00108 -0.00038 -0.00069 0.00072 0.00086 0.00039 0.00053 0.00058 0.00072 -0.00022 -0.00012 -0.00011 -0.00001 0.00058 0.00086 0.00047 0.00075 0.00009 0.00000 -0.00005 -0.00014 -0.00009 -0.00002 0.00000 0.00007 0.00004 0.00005 -0.00005 -0.00004 0.00012 -0.00009 0.00043 0.00021 -0.00005 -0.00031 -0.00015 -0.00041 0.00010 0.00036 0.00031 0.00057 0.00006 0.00004 -0.00001 -0.00003 0.00005 0.00004 0.00003 0.00003 -0.00006 -0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00004 0.00012 0.00016 0.00009 -0.00005 -0.00009 0.00008 0.00020 0.00010 -0.00020 -0.00002 0.00015 0.00001 -0.00013 0.00012 0.00002 0.00003 -0.00010 -0.00007 -0.00008 -0.00002 -0.00006 0.00002 -0.00004 -0.00009 -0.00002 -0.00005 0.00000 -0.00004 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00008 0.00013 0.00015 -0.00013 -0.00002 -0.00004 0.00017 -0.00013 -0.00001 0.00013 0.00000 0.00015 -0.00006 -0.00022 0.00002 -0.00015 0.00012 -0.00012 0.00004 0.00007 0.00019 -0.00015 -0.00003 0.00002 -0.00009 0.00007 0.00003 -0.00024 0.00021 0.00010 -0.00008 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00015 0.00015 0.00001 -0.00026 0.00024 -0.00018 0.00026 -0.00008 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00011 -0.00009 0.00003 -0.00025 0.00010 0.00011 -0.00038 -0.00062 -0.00008 0.00021 0.00011 -0.00018 0.00029 -0.00078 -0.00032 0.00024 0.00051 0.00032 0.00084 0.00112 0.00093 0.00058 0.00039 0.00014 -0.00005 -0.00055 -0.00096 -0.00011 -0.00052 0.00242 0.00235 0.00217 0.00210 0.00237 0.00231 -0.00011 -0.00001 0.00008 0.00019 0.00089 0.00064 0.00070 0.00045 0.00011 0.00000 0.00017 0.00007 -0.00010 0.00002 0.00000 0.00013 0.00004 0.00005 -0.00006 -0.00005 0.00005 -0.00020 0.00046 0.00020 0.00005 -0.00046 -0.00006 -0.00056 -0.00002 0.00049 0.00024 0.00074 0.00008 0.00003 -0.00005 -0.00009 0.00004 0.00003 0.00003 0.00002 -0.00010 -0.00005 -0.00005 -0.00001 0.00004 -0.00001 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.38853 2.64827 2.79551 2.39810 2.60803 2.73690 1.95632 2.73787 2.70999 2.90465 2.10450 2.10429 2.68787 2.78304 2.83091 2.68692 2.68666 2.65162 2.06716 2.65288 2.06624 2.68233 2.07201 2.06768 2.66542 2.06971 2.66134 2.06945 2.67379 2.06978 2.67601 2.06970 2.07051 2.08460 2.08465 2.07746 2.01046 2.15150 2.06540 2.06628 2.11784 2.11218 2.05317 1.92789 1.95264 1.95201 1.88768 1.88838 1.85191 2.08920 2.09497 2.09902 2.09372 2.12467 2.06480 2.14027 2.06264 2.08027 2.11527 2.08862 2.07930 2.12304 2.05424 2.10590 2.11213 2.07917 2.09189 2.07357 2.10462 2.10499 2.09965 2.10630 2.07724 2.10232 2.06137 2.11950 2.11034 1.97742 2.19543 2.09592 2.09337 2.09390 2.09458 2.09410 2.09451 2.09363 2.09392 2.09563 1.92755 1.92728 1.82740 1.90057 1.94041 1.94020 -0.00037 3.14122 1.04682 -1.05634 3.13703 -3.13975 0.00192 0.00175 -3.13976 3.14004 -1.03924 1.03567 -0.00147 2.10244 -2.10584 3.14146 -0.00026 -0.00021 3.14125 -3.14156 0.00047 0.00011 -3.14104 0.00204 -3.13975 -2.14028 1.00111 2.14403 -0.99776 0.00014 3.14158 -3.14132 0.00012 3.14092 -0.00068 -0.00080 3.14078 -3.14142 -0.00012 0.00038 -3.14151 3.14109 -0.00050 -0.00021 3.14139 -3.14115 0.00029 0.00016 -3.14158 0.00007 -3.14147 3.14122 -0.00032 0.00005 -3.14151 -3.14139 0.00024 -0.00015 3.14140 3.14139 -0.00024 0.00011 -3.14148 -3.14149 0.00011 -0.00001 3.14156 -3.14145 0.00011 0.00004 -3.14158 -3.14156 0.00001 -0.00009 3.14152 3.14153 -0.00004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000070 0.000020 0.009821 0.001962</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">-3.379161e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 16 20 16 5 6 23 7 10 8 21 22 11 16 9 14 15 12 24 13 25 13 26 27 17 28 18 29 19 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.264 1.4013 1.4792 1.269 1.3801 1.4484 1.0352 1.4487 1.434 1.5372 1.1137 1.1135 1.4224 1.4728 1.498 1.4218 1.4217 1.4032 1.0939 1.4039 1.0934 1.4195 1.0964 1.0942 1.4105 1.0953 1.4083 1.0951 1.4149 1.0953 1.4161 1.0952 1.0957 1.1031 1.1031 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">16 5 5 6 4 4 7 4 4 4 8 8 21 5 5 11 1 1 6 8 8 14 5 5 12 7 7 13 10 10 13 11 11 12 9 9 17 9 9 18 2 2 3 14 14 19 15 15 19 17 17 18 2 2 2 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">20 6 23 23 7 10 10 8 21 22 21 22 22 11 16 16 6 9 9 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 3 7 7 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.1836 123.263 118.3466 118.3905 121.3454 121.0089 117.6456 110.4607 111.8708 111.842 108.1471 108.1996 106.119 119.7009 120.0412 120.2579 119.9678 121.7321 118.3001 122.6179 118.1892 119.1929 121.1946 119.6742 119.1312 121.6397 117.7128 120.6475 121.0103 119.1323 119.8574 118.8089 120.5853 120.6058 120.3013 120.6908 119.008 120.4533 118.1225 121.4242 120.9239 113.283 125.7931 120.0855 119.9416 119.9729 120.0111 119.9829 120.006 119.9559 119.9748 120.0693 110.4338 110.43 104.7005 108.9093 111.1715 111.159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">20 20 16 16 16 6 6 23 23 5 5 5 23 23 23 4 4 10 10 4 4 7 7 4 4 21 21 22 22 5 5 16 16 5 5 11 11 1 1 6 6 8 8 15 15 8 8 14 14 5 5 24 24 7 7 25 25 10 10 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">16 16 20 20 20 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 7 33 34 35 7 10 7 10 8 21 22 8 21 22 11 16 11 16 12 24 12 24 1 9 1 9 1 9 13 25 13 25 2 3 2 3 14 15 14 15 17 28 17 28 18 29 18 29 13 26 13 26 12 27 12 27 11 27 11 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.001 180.0142 59.9829 -60.536 179.7318 -179.8844 0.0938 0.1452 -179.8765 179.8973 -59.5735 59.3208 -0.1324 120.3968 -120.7089 179.959 -0.0377 -0.02 179.9834 -179.9663 0.0823 0.0127 -179.9386 -0.0219 -180.0295 -122.7531 57.2392 122.708 -57.2997 0.0141 179.9997 -179.9892 -0.0037 179.9107 -0.0753 -0.0859 179.9281 -179.9962 -0.0069 0.0117 -179.9991 179.977 -0.0299 -0.0121 179.981 -179.9771 0.0139 0.0125 -179.9965 0.001 -179.9815 179.9526 -0.0299 -0.0001 -179.9688 -179.9853 0.046 -0.0076 179.9611 179.9748 -0.0564 0.0021 -179.9951 -179.9912 0.0116 -0.0028 179.9961 -179.9935 0.0054 0.0077 -179.9961 -179.9951 0.0011 -0.0074 179.9965 179.9937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.4692"
                                 y3="1.7899"
                                 z3="-0.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.3017" y3="1.6298" z3="0.4392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3308"
                                 y3="2.0082"
                                 z3="-0.6883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5340"
                                 y3="0.0108"
                                 z3="-0.0510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.6758"
                                 y3="-0.7744"
                                 z3="-0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8063"
                                 y3="-0.5232"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9663"
                                 y3="-0.2107"
                                 z3="-0.0896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8494"
                                 y3="0.6022"
                                 z3="-0.0297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.2660"
                                 y3="0.2766"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5672"
                                 y3="-2.1770"
                                 z3="0.0268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.1030"
                                 y3="-1.0188"
                                 z3="-0.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7040"
                                 y3="-2.9850"
                                 z3="0.0409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9718"
                                 y3="-2.4060"
                                 z3="-0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6740"
                                 y3="-1.0558"
                                 z3="0.0739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2172"
                                 y3="1.2968"
                                 z3="-0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1372"
                                 y3="1.2352"
                                 z3="-0.1581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.0328"
                                 y3="-1.3681"
                                 z3="0.1118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.5761"
                                 y3="0.9842"
                                 z3="0.0213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.9839"
                                 y3="-0.3483"
                                 z3="0.0855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.5832"
                                 y3="3.0336"
                                 z3="0.4377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9794"
                                 y3="-1.1638"
                                 z3="-0.8719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.9436"
                                 y3="-1.0830"
                                 z3="0.9318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6438"
                                 y3="1.0175"
                                 z3="-0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6016"
                                 y3="-2.6740"
                                 z3="0.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.1051"
                                 y3="-0.6016"
                                 z3="-0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.6025"
                                 y3="-4.0652"
                                 z3="0.0907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.8567"
                                 y3="-3.0358"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9707"
                                 y3="-1.8821"
                                 z3="0.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9254"
                                 y3="2.3424"
                                 z3="-0.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3511"
                                 y3="-2.4053"
                                 z3="0.1620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.3171"
                                 y3="1.7781"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.0420"
                                 y3="-0.5915"
                                 z3="0.1151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.8014"
                                 y3="3.5754"
                                 z3="0.9782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.6677"
                                 y3="3.3998"
                                 z3="-0.5897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.5375"
                                 y3="3.1901"
                                 z3="0.9474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.797215 0.000000 3.853188 2.301932 0.000000 2.679447 4.130015 2.761204 0.000000 4.058224 3.592189 2.931552 1.385785 0.000000 2.407852 5.560573 4.089394 1.443662 2.495078 0.000000 4.865805 2.334601 2.384496 2.442670 1.409166 3.786581 0.000000 1.248470 6.253948 4.459222 2.455769 3.784461 1.534752 4.884195 0.000000 2.351219 7.699732 5.899960 3.809765 5.052554 2.586483 6.252107 1.454066 0.000000 4.996937 4.705241 4.313972 2.420749 1.408317 2.892970 2.416064 4.404577 5.420357 0.000000 6.240063 2.705454 3.560751 3.714625 2.439753 4.934830 1.394744 6.169344 7.482476 2.789655 0.000000 6.342877 4.899762 5.059946 3.700292 2.439317 4.287696 2.789726 5.797106 6.802935 1.394768 2.415925 0.000000 6.871406 4.074134 4.757912 4.202505 2.816831 5.135687 2.415918 6.552558 7.718969 2.415765 1.394915 1.394697 0.000000 3.603557 8.423638 6.784296 4.342868 5.358377 2.917675 6.695858 2.467562 1.394956 5.359989 7.778523 6.663466 7.764560 0.000000 2.792819 8.537592 6.620673 4.922283 6.246422 3.866125 7.340336 2.467613 1.395092 6.747479 8.636618 8.138805 8.987240 2.416199 0.000000 4.640196 1.366944 1.236496 2.878763 2.487662 4.320666 1.457575 5.028256 6.476726 3.760611 2.453591 4.247040 3.738548 7.189920 7.356015 0.000000 4.765758 9.809561 8.140158 5.737345 6.736499 4.311573 8.084908 3.746484 2.416006 6.649928 9.144394 7.904269 9.065041 1.394742 2.789881 8.578981 0.000000 4.186634 9.907693 8.004447 6.187573 7.462326 5.002369 8.626279 3.746574 2.416071 7.811527 9.884653 9.182319 10.131972 2.789687 1.394912 8.718760 2.415922 0.000000 4.998479 10.480055 8.676756 6.529212 7.672546 5.181259 8.952970 4.243915 2.789849 7.769601 10.110442 9.079305 10.166576 2.415850 2.416205 9.260739 1.394731 1.394983 0.000000 6.201253 1.431747 2.718939 5.076630 4.814634 6.472180 3.663044 6.892642 8.330327 6.034521 4.112896 6.317625 5.492155 9.221545 8.981653 2.383304 10.580578 10.372310 11.100671 0.000000 3.094753 6.116633 4.588324 2.084212 2.810001 1.095692 4.133877 2.141251 2.842562 2.884338 5.146462 4.209205 5.176852 2.857809 4.155610 4.817791 4.176057 5.151831 5.160104 7.090539 0.000000 3.093773 5.925800 4.785597 2.084609 2.810368 1.095664 4.134185 2.141227 2.844766 2.884437 5.146547 4.209073 5.176779 2.862135 4.156892 4.818180 4.180340 5.153871 5.163393 6.909128 1.805864 0.000000 2.249751 3.745739 2.047121 1.013261 2.068366 2.117516 2.627260 2.528170 3.980517 3.327181 4.014061 4.503380 4.775103 4.792433 4.869503 2.503936 6.160669 6.220908 6.769128 4.456161 2.830391 2.822595 0.000000 4.923336 5.687807 5.048294 2.688290 2.184896 2.571529 3.418263 4.092732 4.864957 1.086783 3.875579 2.125452 3.381748 4.571582 6.244621 4.665006 5.783921 7.179735 6.984124 6.968963 2.379888 2.380105 3.694939 0.000000 6.995879 2.438786 3.849726 4.612603 3.434846 5.913331 2.174589 7.058619 8.418182 3.875946 1.086804 3.387449 2.134096 8.793187 9.514296 2.692081 10.169691 10.799326 11.093970 3.715970 6.155389 6.159889 4.746218 4.961379 0.000000 7.133944 5.953298 6.129180 4.573024 3.421236 4.916697 3.875826 6.451243 7.300487 2.154351 3.399952 1.086101 2.153631 6.960691 8.675881 5.333108 8.097691 9.612011 9.356369 7.378112 4.709005 4.709118 5.449902 2.437119 4.278772 0.000000 7.956872 4.719229 5.682619 5.288652 3.902992 6.195380 3.400346 7.629387 8.772138 3.399885 2.154449 2.153741 1.086165 8.757803 10.055212 4.606764 10.029783 11.180532 11.169111 6.091500 6.190311 6.191139 5.846763 4.271041 2.450109 2.479880 0.000000 3.971460 8.083226 6.622429 3.985951 4.778626 2.557457 6.170596 2.728560 2.180548 4.548009 7.128266 5.781152 6.963062 1.085321 3.416438 6.862137 2.125248 3.874206 3.381130 9.018968 2.327964 2.333471 4.637405 3.659133 8.179808 5.985526 7.912591 0.000000 2.517671 8.273379 6.295891 5.032181 6.410044 4.236140 7.349447 2.709139 2.169822 7.113533 8.703617 8.505392 9.215001 3.410382 1.086695 7.149446 3.876335 2.139449 3.391227 8.551512 4.649824 4.649871 4.757448 6.758413 9.498473 9.148528 10.298272 4.334111 0.000000 5.721167 10.465917 8.900201 6.365321 7.216467 4.921763 8.605737 4.619925 3.400513 6.923386 9.558179 8.076841 9.324492 2.154432 3.875983 9.241588 1.086103 3.399872 2.153494 11.329076 4.660690 4.665525 6.907655 5.959501 10.614624 8.125276 10.228579 2.438095 4.962412 0.000000 4.848742 10.628881 8.678363 7.075564 8.390665 5.972010 9.494473 4.619958 3.400557 8.820753 10.789205 10.201420 11.107127 3.875863 2.154423 9.471208 3.400047 1.086176 2.154013 10.981061 6.156900 6.158503 7.002864 8.227644 11.668184 10.663559 12.166653 4.960308 2.458293 4.296508 0.000000 6.063723 11.563682 9.759778 7.601719 8.721073 6.237136 10.017633 5.330008 3.875942 8.754424 11.154817 10.035879 11.162971 3.400102 3.400378 10.345414 2.154067 2.154180 1.086093 12.181572 6.169021 6.172443 7.854978 7.922350 12.149561 10.251028 12.147738 4.271003 4.284154 2.480164 2.480635 0.000000 5.666191 2.079947 2.719559 4.943837 4.947001 6.243901 4.021460 6.464311 7.859300 6.243950 4.723126 6.717266 6.064925 8.840101 8.395236 2.684935 10.160312 9.775862 10.580380 1.094029 6.981328 6.649652 4.200591 7.079689 4.513679 7.784843 6.766372 8.742007 7.894006 10.963723 10.323257 11.648490 0.000000 6.364293 2.079782 2.721649 5.372429 5.165184 6.760351 4.022508 7.114264 8.547340 6.410450 4.484118 6.709653 5.875993 9.480332 9.148348 2.685927 10.831651 10.542480 11.311973 1.093981 7.266073 7.341468 4.703322 7.338727 4.051491 7.775231 6.465078 9.312076 8.673701 11.603473 11.119552 12.391299 1.799895 0.000000 7.219980 2.054265 3.788842 6.011636 5.621582 7.411475 4.387696 7.887854 9.320394 6.739180 4.562779 6.854365 5.889392 10.180491 9.983408 3.287127 11.541519 11.368191 12.083286 1.093149 8.045886 7.763007 5.453034 7.715176 3.965227 7.873216 6.334667 9.941849 9.554751 12.267313 11.975865 13.161954 1.778608 1.778539 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6983157 0.1492501 0.1240490</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.99630 -9.94815 -9.94508 -9.94110 -9.92830 -9.92634 -9.92488 -9.92227 -9.92070 -9.92019 -9.90435 -9.90104 -9.89872 -9.89397 -9.88673 -1.02020 -0.97228 -0.93805 -0.85987 -0.80918 -0.77702 -0.72457 -0.70716 -0.70154 -0.68730 -0.65802 -0.64063 -0.59102 -0.57541 -0.56808 -0.54076 -0.52193 -0.51409 -0.48728 -0.47314 -0.45468 -0.44505 -0.43902 -0.43219 -0.42459 -0.41682 -0.41415 -0.40795 -0.39864 -0.39504 -0.38382 -0.37875 -0.36857 -0.36646 -0.35829 -0.35427 -0.33355 -0.32952 -0.32455 -0.31918 -0.31749 -0.30560 -0.29303 -0.26423 -0.25289 -0.25130 -0.24796 -0.22934 -0.21713 -0.21617 -0.16961</array>
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               </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>
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                           <atom elementType="N"
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                           <atom elementType="C"
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8419"
                                 y3="0.599038"
                                 z3="0.038698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.295265"
                                 y3="0.236737"
                                 z3="0.017676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.572004"
                                 y3="-2.219068"
                                 z3="0.023227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.137603"
                                 y3="-1.051941"
                                 z3="0.073652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.720334"
                                 y3="-3.025539"
                                 z3="0.022561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.017843"
                                 y3="-2.450473"
                                 z3="0.047879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.748966"
                                 y3="-1.110468"
                                 z3="-0.011145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.250171"
                                 y3="1.289971"
                                 z3="0.027389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1558"
                                 y3="1.258597"
                                 z3="0.10208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.130165"
                                 y3="-1.396031"
                                 z3="-0.029575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.62897"
                                 y3="1.003584"
                                 z3="0.008974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.072811"
                                 y3="-0.340877"
                                 z3="-0.019492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.706102"
                                 y3="3.132044"
                                 z3="0.154878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.988414"
                                 y3="-1.163368"
                                 z3="-0.8751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.004558"
                                 y3="-1.195671"
                                 z3="0.904587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.654997"
                                 y3="1.029252"
                                 z3="0.068103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.587148"
                                 y3="-2.694788"
                                 z3="0.002532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.122346"
                                 y3="-0.577121"
                                 z3="0.093294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.606832"
                                 y3="-4.115901"
                                 z3="0.001812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9088"
                                 y3="-3.085645"
                                 z3="0.047836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.034782"
                                 y3="-1.940799"
                                 z3="-0.019492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.881403"
                                 y3="2.320879"
                                 z3="0.049595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.47314"
                                 y3="-2.435993"
                                 z3="-0.051672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.357919"
                                 y3="1.820977"
                                 z3="0.016693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.145275"
                                 y3="-0.564771"
                                 z3="-0.033777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.237322"
                                 y3="3.571323"
                                 z3="1.051638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.269383"
                                 y3="3.60115"
                                 z3="-0.742976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.798196"
                                 y3="3.256605"
                                 z3="0.176323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.954729 0.000000 3.683976 2.324162 0.000000 2.687650 4.296114 2.694119 0.000000 4.060572 3.745874 2.948800 1.380137 0.000000 2.429330 5.744301 4.017180 1.448355 2.489029 0.000000 4.883805 2.400928 2.442443 2.466520 1.448710 3.816850 0.000000 1.263980 6.427780 4.328208 2.452996 3.775219 1.537181 4.903240 0.000000 2.415225 7.922152 5.819212 3.839688 5.069179 2.605811 6.305837 1.497990 0.000000 5.035127 4.865091 4.376086 2.449564 1.434014 2.913354 2.466385 4.426816 5.451727 0.000000 6.280967 2.744042 3.700374 3.751425 2.482693 4.971703 1.422352 6.203338 7.543961 2.819046 0.000000 6.384787 5.019291 5.160033 3.731914 2.471827 4.316580 2.834231 5.826817 6.843238 1.403231 2.430298 0.000000 6.932942 4.146968 4.903633 4.257402 2.877286 5.190399 2.467579 6.605769 7.791249 2.456884 1.403886 1.419461 0.000000 3.707434 8.701419 6.777412 4.428188 5.427894 2.997228 6.804822 2.561600 1.421843 5.435338 7.887242 6.746887 7.881777 0.000000 2.839955 8.754646 6.516172 4.957768 6.273586 3.897997 7.397791 2.505451 1.421703 6.797874 8.708699 8.198267 9.074766 2.452508 0.000000 4.645077 1.401339 1.268972 2.905560 2.530648 4.351770 1.472791 5.041433 6.532041 3.822144 2.510644 4.306946 3.808314 7.300759 7.406414 0.000000 4.871571 10.103042 8.138648 5.837390 6.826740 4.407694 8.212457 3.846771 2.456629 6.752722 9.274728 8.018002 9.208903 1.410531 2.827055 8.701816 0.000000 4.248050 10.147179 7.920928 6.247130 7.514945 5.062139 8.708325 3.808733 2.456483 7.889216 9.980747 9.270648 10.246610 2.829141 1.408348 8.788964 2.451213 0.000000 5.089856 10.758796 8.642108 6.619049 7.755088 5.269476 9.069130 4.334447 2.837213 7.872269 10.235567 9.193942 10.309036 2.447977 2.446196 9.366982 1.414932 1.416114 0.000000 6.305611 1.479237 2.694534 5.214957 4.960462 6.624213 3.751206 7.021819 8.510199 6.202765 4.223212 6.471214 5.625801 9.461217 9.144632 2.432288 10.830033 10.552978 11.325923 0.000000 3.146446 6.252751 4.682104 2.130656 2.838534 1.113663 4.205577 2.160911 2.842341 2.911570 5.214268 4.245974 5.250822 2.893072 4.180001 4.898500 4.233574 5.197310 5.221077 7.206866 0.000000 3.146661 6.249767 4.681757 2.130147 2.836392 1.113464 4.202916 2.161454 2.843544 2.909091 5.210847 4.242783 5.247188 2.894408 4.181135 4.896533 4.234788 5.198465 5.222239 7.204361 1.780053 0.000000 2.249322 3.893955 1.896605 1.035201 2.081620 2.143636 2.645457 2.533860 4.029292 3.375574 4.057085 4.550717 4.839176 4.896894 4.912261 2.511527 6.273726 6.284298 6.866464 4.565162 2.897933 2.898985 0.000000 4.940736 5.858960 5.072700 2.696625 2.192329 2.568616 3.464180 4.092783 4.864895 1.093928 3.912765 2.158768 3.439681 4.616508 6.267262 4.715627 5.863060 7.233127 7.063741 7.137293 2.365984 2.365287 3.725235 0.000000 6.996734 2.331271 3.959063 4.621802 3.460055 5.930063 2.159890 7.063076 8.457201 3.912265 1.093416 3.430658 2.175186 8.887943 9.556905 2.690212 10.285897 10.867223 11.198217 3.732955 6.214729 6.211260 4.747449 5.006072 0.000000 7.179855 6.085917 6.238062 4.608129 3.457280 4.945677 3.930663 6.482532 7.333516 2.160857 3.425824 1.096450 2.183283 7.030574 8.731700 5.403393 8.201207 9.697300 9.465065 7.547388 4.734155 4.731267 5.503331 2.469551 4.342711 0.000000 8.026328 4.772320 5.852298 5.351575 3.971469 6.258208 3.458543 7.690833 8.851317 3.447573 2.175169 2.189436 1.094188 8.880411 10.150525 4.684910 10.180452 11.303446 11.319631 6.221912 6.270892 6.266883 5.918413 4.339526 2.518006 2.522420 0.000000 4.063277 8.351909 6.630537 4.066098 4.843374 2.633027 6.275150 2.806621 2.193375 4.615381 7.227852 5.856603 7.071338 1.095252 3.452135 6.969521 2.165064 3.924285 3.433565 9.256642 2.350338 2.351796 4.737441 3.699644 8.271098 6.046431 8.025939 0.000000 2.479056 8.402892 6.099207 4.990460 6.362085 4.197943 7.325546 2.669162 2.165231 7.095877 8.699480 8.495166 9.228428 3.434439 1.095105 7.117122 3.921874 2.188815 3.448476 8.626372 4.622166 4.623134 4.716733 6.717669 9.458742 9.139563 10.319794 4.345508 0.000000 5.840269 10.782118 8.931452 6.486240 7.330407 5.037901 8.757799 4.733443 3.448396 7.048881 9.710699 8.214992 9.491515 2.175186 3.922334 9.387877 1.095281 3.443639 2.179484 11.604423 4.733959 4.735087 7.041046 6.066053 10.758286 8.252932 10.402721 2.488341 5.017142 0.000000 4.901046 10.855294 8.577077 7.131203 8.440550 6.031074 9.569850 4.678467 3.448140 8.899758 10.881769 10.290940 11.220637 3.924383 2.173635 9.530709 3.443641 1.095243 2.180873 11.142287 6.207511 6.208623 7.057654 8.284099 11.728309 10.752372 12.288810 5.019512 2.526682 4.348482 0.000000 6.161958 11.854314 9.734548 7.703572 8.817545 6.338406 10.147045 5.430054 3.932892 8.873043 11.293901 10.168028 11.321560 3.439943 3.438813 10.462087 2.179834 2.181913 1.095679 12.416004 6.242842 6.243954 7.962131 8.020515 12.268284 10.378601 12.315119 4.334721 4.357383 2.509547 2.512821 0.000000 6.043963 2.131769 2.670221 5.238478 5.158417 6.586295 4.093812 6.842328 8.302313 6.456793 4.726624 6.846813 6.108824 9.318232 8.848230 2.723976 10.658022 10.248129 11.079325 1.103132 7.310125 7.086830 4.501390 7.327246 4.348710 7.928054 6.765628 9.187725 8.275348 11.471625 10.788603 12.159313 0.000000 6.056316 2.131730 2.677688 5.246125 5.163279 6.595241 4.096481 6.853573 8.313949 6.460484 4.726045 6.848256 6.108262 9.328924 8.861027 2.727955 10.669220 10.261100 11.091617 1.103143 7.096655 7.316994 4.509577 7.331675 4.345670 7.929165 6.763687 9.197143 8.288701 11.482235 10.802114 12.171781 1.795148 0.000000 7.400412 2.054790 3.764266 6.188292 5.781833 7.619099 4.455644 8.090283 9.583100 6.918608 4.618623 6.997300 5.979707 10.500227 10.240093 3.313579 11.879331 11.648358 12.405685 1.099385 8.166990 8.162757 5.605828 7.912288 3.893729 8.035490 6.405596 10.250505 9.725548 12.629357 12.241636 13.497426 1.817018 1.816891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6827367 0.1457285 0.1202787</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= 220 220 220 221 221 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9473 LenP2D= 30173.</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= 230 RedAO= T EigKep= 6.32D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35.</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">-897.619236806803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.727357266048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108120459245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.813134187779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085776921731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.267571098886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.545563088894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.923361631540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.655790532654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.965177976703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041816345163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967574158061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002396181358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967688321466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114163404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967712438698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024117232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967716562205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004123507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707397651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009164554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707554119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707615843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707756122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707775068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707775718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707775843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.967707775850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-897.967707776</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">8.947897312529e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.914846624750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.712226182885e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</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=  26565 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">-1.05948386e+00 -9.24368938e-01 4.18499262e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011707246 0.024508534 -0.000531083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017647276 -0.011305636 0.009620318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021763407 0.032695245 -0.010008138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005323771 -0.002362647 0.003336434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027950303 0.001684260 -0.003590130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006439532 0.009938987 0.000270080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011638038 0.010831294 0.002309024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016895746 -0.002849294 -0.000589154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005632275 -0.007810661 0.000249622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813095 -0.016290303 0.000956130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009316002 -0.013157997 0.001505188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005628586 -0.003397335 0.000739543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016208094 -0.006508041 -0.000825470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006144570 -0.016717169 0.000828537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010352667 0.015712869 -0.000417222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499313 -0.022791506 0.002258451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528412 -0.011357376 0.000507662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004213053 0.009192882 -0.000339062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013044531 -0.003704394 0.000378570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006309257 0.019171186 -0.000254126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004814003 -0.010604585 -0.003663088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005342410 -0.010830132 0.005055346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201342 0.012464410 -0.006149788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006008290 0.001101074 0.000053335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001363155 0.006980036 0.000951256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524729 -0.006456889 0.000320003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223812 -0.003306353 -0.000354572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006665398 -0.002268408 -0.000028464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007102960 0.003235440 -0.000312808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857009 -0.006020040 0.000272383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003965776 0.004667793 -0.000132395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006453837 -0.001611080 0.000180698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005534317 0.005560491 -0.000108639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432776 0.005588041 -0.005569115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004601238 -0.003982694 0.003080675</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032695245</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009036099</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">-897.988068346815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988211234312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142887498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988211190567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231187886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019997319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988228363631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002824255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231749672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003386041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231732488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231785780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231786089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231786267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988231786309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-897.988231786</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">8.935759871960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.877760442762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.694461306636e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</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=  26565 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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.796403 -18.768300 -18.749582 -14.009208 -10.018158 -10.003311 -9.956761 -9.951884 -9.942383 -9.935635 -9.932887 -9.930629 -9.928309 -9.925888 -9.924341 -9.914709 -9.910181 -9.904663 -9.902132 -9.895505 -0.996491 -0.965821 -0.917673 -0.860245 -0.798542 -0.769382 -0.717824 -0.699793 -0.696472 -0.684327 -0.651728 -0.636052 -0.585898 -0.573613 -0.565025 -0.537974 -0.520530 -0.507611 -0.480277 -0.470465 -0.455234 -0.444017 -0.432234 -0.422726 -0.418839 -0.413783 -0.410192 -0.408370 -0.396836 -0.393488 -0.381582 -0.372934 -0.364812 -0.363612 -0.355082 -0.353169 -0.331723 -0.328678 -0.325567 -0.317594 -0.317410 -0.307354 -0.292331 -0.266774 -0.249270 -0.246578 -0.245980 -0.226268 -0.221829 -0.219117 -0.174361 -0.107199 -0.073450 -0.057635 -0.020412 -0.017674 0.013519 0.050715 0.066266 0.085515 0.090736 0.092772 0.102549 0.108146 0.115693 0.120258 0.125821 0.133062 0.135140 0.146555 0.150442 0.162358 0.167151 0.175567 0.177048 0.180861 0.183009 0.191241 0.202490 0.207600 0.210476 0.220782 0.232633 0.234642 0.240598 0.244703 0.256588 0.264592 0.265377 0.268529 0.279135 0.281912 0.288076 0.292933 0.300136 0.304504 0.306822 0.314226 0.316928 0.319404 0.327161 0.331443 0.350561 0.352567 0.355106 0.358921 0.369776 0.372737 0.375521 0.380678 0.381679 0.385144 0.391973 0.399358 0.405423 0.413980 0.416271 0.420199 0.424269 0.435841 0.442679 0.445153 0.464666 0.468780 0.473048 0.480428 0.489102 0.511804 0.515298 0.538538 0.543146 0.570957 0.581959 0.589008 0.602721 0.607379 0.615745 0.631522 0.632147 0.638958 0.656140 0.677070 0.698788 0.713361 0.719535 0.721818 0.748870 0.791330 0.791766 0.801246 0.830245 0.836394 0.848708 0.872997 0.886794 0.897341 0.908241 0.921454 0.935597 0.944321 0.957982 0.964819 0.978427 0.998927 1.013715 1.035064 1.040073 1.052457 1.071410 1.078579 1.087362 1.105643 1.126005 1.137729 1.156442 1.181827 1.187972 1.225716 1.267628 1.282064 1.288421 1.336029 1.362531 1.369210 1.467096 1.491528 1.564645 1.659870 1.701011 1.752382 22.275767 22.317124 22.484516 22.508572 22.516675 22.534391 22.575008 22.582078 22.600670 22.618515 22.662200 22.671723 22.678078 22.706349 22.757008 22.782758 31.557790 41.520424 41.530013 41.568261</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116126 29.116987 29.117134 22.044890 15.956237 15.955014 15.956219 15.956149 15.958553 15.953543 15.954454 15.955981 15.955478 15.955570 15.954488 15.953285 15.955785 15.954519 15.954554 15.955657 2.471906 2.596291 2.780134 1.908268 1.511063 1.553344 1.624582 1.628238 1.618456 1.651917 1.655512 1.679829 1.592017 1.555633 1.488904 1.526553 1.557471 1.363626 1.549137 1.276176 1.482696 1.559083 1.014117 1.370632 1.521799 1.278399 1.733627 1.467300 1.399810 1.210545 1.492454 1.924295 1.443172 1.157515 1.870090 1.170799 1.483984 1.404098 1.475444 1.343703 1.452937 1.552696 2.058773 1.287501 1.267336 2.134505 1.332683 1.284009 2.420492 2.397132 1.526683 1.750904 1.800924 1.388812 1.570203 1.706447 1.871070 2.006096 1.290418 1.161453 1.766270 1.344765 1.308035 1.371521 1.172141 1.877883 1.244335 1.315989 1.264864 1.415545 1.366094 1.555137 1.898666 1.623532 1.733663 1.104057 1.586550 1.387398 1.682974 1.269079 1.470327 1.396833 1.191812 1.519462 1.627472 1.405066 1.294402 1.486369 1.158466 1.515388 1.583027 1.649247 1.290588 1.844206 1.488654 1.208499 2.281690 1.307251 1.765059 1.338973 1.947905 1.684416 1.964601 1.766701 1.393387 1.678014 1.666338 1.457189 1.964515 1.851228 1.482740 2.058198 2.106837 1.560597 2.040584 2.096638 1.491432 2.114939 2.195850 2.210726 2.218134 1.476741 1.514054 1.519737 2.304411 2.197747 2.820112 2.373122 2.315122 2.421517 1.574230 2.406322 2.182265 2.162622 2.060703 3.258324 2.533368 2.102347 2.281005 2.546734 2.556126 2.297933 2.445472 2.747627 2.709688 2.786345 2.452066 2.296434 2.626781 2.616993 2.704095 2.579998 2.837957 2.708822 2.898319 2.849425 2.813743 2.907002 2.896604 2.878056 2.796354 2.915862 2.939636 2.775381 2.977041 3.025336 2.942309 2.507658 2.539624 2.740670 2.619344 2.860692 2.709579 2.738172 2.808021 2.665565 2.870268 2.965943 2.828506 2.834836 2.761654 2.910177 2.910782 3.104205 2.924531 3.032045 3.779888 5.065093 5.105273 5.410403 57.410474 57.411057 57.413307 57.406595 57.390602 57.405811 57.405283 57.402073 57.394184 57.406661 57.392133 57.392880 57.395358 57.397788 57.380272 57.381166 80.070430 105.847813 105.844748 105.840514</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.935759871960D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2884.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T08:52:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.210222 -0.248570 -0.265974 -0.436607 0.307901 -0.487156 0.085055 0.072443 0.325082 -0.353935 -0.313757 -0.248825 -0.261637 -0.337180 -0.357175 0.157109 -0.262576 -0.232148 -0.226923 -0.516656 0.246349 0.242463 0.391150 0.241152 0.260032 0.228575 0.231111 0.251551 0.284679 0.238150 0.241518 0.241781 0.239831 0.239172 0.234235</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.00331 -9.95676 -9.95188 -9.94238 -9.93564 -9.93289 -9.93063 -9.92831 -9.92589 -9.92434 -9.91471 -9.91018 -9.90466 -9.90213 -9.89550 -0.99649 -0.96582 -0.91767 -0.86024 -0.79854 -0.76938 -0.71782 -0.69979 -0.69647 -0.68433 -0.65173 -0.63605 -0.58590 -0.57361 -0.56502 -0.53797 -0.52053 -0.50761 -0.48028 -0.47047 -0.45523 -0.44402 -0.43223 -0.42273 -0.41884 -0.41378 -0.41019 -0.40837 -0.39684 -0.39349 -0.38158 -0.37293 -0.36481 -0.36361 -0.35508 -0.35317 -0.33172 -0.32868 -0.32557 -0.31759 -0.31741 -0.30735 -0.29233 -0.26677 -0.24927 -0.24658 -0.24598 -0.22627 -0.22183 -0.21912 -0.17436</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10570938e+00 -1.06234207e+00 -2.91689047e-02</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7714.5042 -1870.4915 -143.9471 103.5527 -29.9751 23.1586 -12.8199 -50.5043 -16.4820 -1496.8055 -1699.7718 -386.5173 6.3940 -9.9795 5.0009</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-897.9882318</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.69E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.652E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.7758925,-1.1949428,-12.5809497,6.919048,0.3030789,0.1914851</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1057094 -1.0623421 -0.0291689</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.45713856"
                        y3="1.80276065"
                        z3="0.06431561">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002072 -0.000040544 -0.000018682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003576 0.000024307 -0.000003709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000042141 0.000026937 -0.000007115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025556 -0.000044210 -0.000057781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000109352 0.000040122 0.000033921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014490 0.000124911 -0.000102074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000085604 0.000061978 -0.000007818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000044388 0.000023923 0.000022431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011363 -0.000031959 0.000004135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000039382 -0.000091138 -0.000033078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007903 -0.000060448 -0.000018319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012342 0.000060025 -0.000019280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019494 -0.000007634 0.000041869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000073168 -0.000039160 -0.000007936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000062408 0.000023073 0.000004754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011583 -0.000126785 0.000012422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026061 0.000029883 0.000012939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008948 -0.000028557 0.000000808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010476 0.000010291 -0.000001545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000073741 0.000007863 0.000014432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018956 -0.000017519 0.000030025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000025832 -0.000026733 0.000035166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002654 0.000016116 0.000055055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000020952 0.000018066 0.000026111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017944 0.000022677 0.000009765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002977 -0.000003023 0.000012346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009050 0.000010438 -0.000027572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010993 0.000017913 0.000005839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000029046 -0.000014737 0.000000470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000550 0.000001452 0.000001025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003806 -0.000005747 0.000000263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009793 -0.000004562 -0.000000543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010609 0.000018087 -0.000020291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000021350 0.000009165 0.000004717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000027695 -0.000004471 -0.000002749</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.49574068"
                        y3="1.66811141"
                        z3="0.12673571"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.21387348"
                        y3="2.10892562"
                        z3="0.10446813"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.53703374"
                        y3="0.0009418"
                        z3="0.05068992"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.66903682"
                        y3="-0.78858137"
                        z3="0.04943468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80722971"
                        y3="-0.53774407"
                        z3="0.02823377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.994812"
                        y3="-0.20511677"
                        z3="0.07492441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.84189981"
                        y3="0.59903785"
                        z3="0.03869801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29526503"
                        y3="0.23673741"
                        z3="0.01767582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57200447"
                        y3="-2.2190683"
                        z3="0.02322698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.13760267"
                        y3="-1.05194145"
                        z3="0.07365224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.72033423"
                        y3="-3.02553938"
                        z3="0.02256128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.01784258"
                        y3="-2.4504728"
                        z3="0.0478789"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.74896594"
                        y3="-1.11046751"
                        z3="-0.01114476"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25017062"
                        y3="1.28997054"
                        z3="0.02738868"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.15580025"
                        y3="1.25859727"
                        z3="0.10208045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.13016497"
                        y3="-1.39603118"
                        z3="-0.02957483"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.62897036"
                        y3="1.00358434"
                        z3="0.0089739"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.07281062"
                        y3="-0.34087671"
                        z3="-0.0194918"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.70610163"
                        y3="3.13204357"
                        z3="0.1548777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.98841391"
                        y3="-1.1633677"
                        z3="-0.87510006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.00455824"
                        y3="-1.19567104"
                        z3="0.90458689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65499747"
                        y3="1.02925182"
                        z3="0.06810288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.58714848"
                        y3="-2.69478772"
                        z3="0.00253203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.12234556"
                        y3="-0.57712142"
                        z3="0.09329399"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.60683178"
                        y3="-4.11590117"
                        z3="0.00181214"/>
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                        id="a27"
                        x3="4.90879953"
                        y3="-3.08564456"
                        z3="0.04783556"/>
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                        id="a28"
                        x3="-3.03478212"
                        y3="-1.94079865"
                        z3="-0.0194919"/>
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                        id="a29"
                        x3="-3.88140259"
                        y3="2.32087932"
                        z3="0.04959531"/>
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                        id="a30"
                        x3="-5.47313958"
                        y3="-2.43599257"
                        z3="-0.05167215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.3579194"
                        y3="1.82097683"
                        z3="0.01669276"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.14527452"
                        y3="-0.56477133"
                        z3="-0.03377736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.23732153"
                        y3="3.57132289"
                        z3="1.05163812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.26938259"
                        y3="3.60114982"
                        z3="-0.74297579"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.79819649"
                        y3="3.25660457"
                        z3="0.17632275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15NO3)]</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>
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                        id="a1"
                        x3="-1.45714"
                        y3="1.80276"
                        z3="0.06432"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.49574"
                        y3="1.66811"
                        z3="0.12674"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.21387"
                        y3="2.10893"
                        z3="0.10447"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.53703"
                        y3="0.00094"
                        z3="0.05069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.66904"
                        y3="-0.78858"
                        z3="0.04944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80723"
                        y3="-0.53774"
                        z3="0.02823"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.99481"
                        y3="-0.20512"
                        z3="0.07492"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8419"
                        y3="0.59904"
                        z3="0.0387"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29527"
                        y3="0.23674"
                        z3="0.01768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5720"
                        y3="-2.21907"
                        z3="0.02323"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1376"
                        y3="-1.05194"
                        z3="0.07365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.72033"
                        y3="-3.02554"
                        z3="0.02256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.01784"
                        y3="-2.45047"
                        z3="0.04788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.74897"
                        y3="-1.11047"
                        z3="-0.01115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25017"
                        y3="1.28997"
                        z3="0.02739"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1558"
                        y3="1.2586"
                        z3="0.10208"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.13016"
                        y3="-1.39603"
                        z3="-0.02958"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.62897"
                        y3="1.00358"
                        z3="0.00897"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.07281"
                        y3="-0.34088"
                        z3="-0.01949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.7061"
                        y3="3.13204"
                        z3="0.15488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.98841"
                        y3="-1.16337"
                        z3="-0.8751"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.00456"
                        y3="-1.19567"
                        z3="0.90459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6550"
                        y3="1.02925"
                        z3="0.0681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.58715"
                        y3="-2.69479"
                        z3="0.00253"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.12235"
                        y3="-0.57712"
                        z3="0.09329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.60683"
                        y3="-4.1159"
                        z3="0.00181"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9088"
                        y3="-3.08564"
                        z3="0.04784"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.03478"
                        y3="-1.9408"
                        z3="-0.01949"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.8814"
                        y3="2.32088"
                        z3="0.0496"/>
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                        id="a30"
                        x3="-5.47314"
                        y3="-2.43599"
                        z3="-0.05167"/>
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                        id="a31"
                        x3="-6.35792"
                        y3="1.82098"
                        z3="0.01669"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.14527"
                        y3="-0.56477"
                        z3="-0.03378"/>
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                        id="a33"
                        x3="4.23732"
                        y3="3.57132"
                        z3="1.05164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.26938"
                        y3="3.60115"
                        z3="-0.74298"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7982"
                        y3="3.2566"
                        z3="0.17632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/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-28211.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=000089591-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000089591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="35">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000194 0.000044 0.022246 0.006520</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.499290e-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">1391.7348374914</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.457139"
                                 y3="1.802761"
                                 z3="0.064316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.495741"
                                 y3="1.668111"
                                 z3="0.126736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.213873"
                                 y3="2.108926"
                                 z3="0.104468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.537034"
                                 y3="0.000942"
                                 z3="0.05069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.669037"
                                 y3="-0.788581"
                                 z3="0.049435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.80723"
                                 y3="-0.537744"
                                 z3="0.028234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.994812"
                                 y3="-0.205117"
                                 z3="0.074924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8419"
                                 y3="0.599038"
                                 z3="0.038698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.295265"
                                 y3="0.236737"
                                 z3="0.017676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.572004"
                                 y3="-2.219068"
                                 z3="0.023227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.137603"
                                 y3="-1.051941"
                                 z3="0.073652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.720334"
                                 y3="-3.025539"
                                 z3="0.022561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.017843"
                                 y3="-2.450473"
                                 z3="0.047879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.748966"
                                 y3="-1.110468"
                                 z3="-0.011145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.250171"
                                 y3="1.289971"
                                 z3="0.027389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1558"
                                 y3="1.258597"
                                 z3="0.10208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.130165"
                                 y3="-1.396031"
                                 z3="-0.029575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.62897"
                                 y3="1.003584"
                                 z3="0.008974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.072811"
                                 y3="-0.340877"
                                 z3="-0.019492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.706102"
                                 y3="3.132044"
                                 z3="0.154878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.988414"
                                 y3="-1.163368"
                                 z3="-0.8751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.004558"
                                 y3="-1.195671"
                                 z3="0.904587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.654997"
                                 y3="1.029252"
                                 z3="0.068103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.587148"
                                 y3="-2.694788"
                                 z3="0.002532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.122346"
                                 y3="-0.577121"
                                 z3="0.093294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.606832"
                                 y3="-4.115901"
                                 z3="0.001812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9088"
                                 y3="-3.085645"
                                 z3="0.047836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.034782"
                                 y3="-1.940799"
                                 z3="-0.019492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.881403"
                                 y3="2.320879"
                                 z3="0.049595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.47314"
                                 y3="-2.435993"
                                 z3="-0.051672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.357919"
                                 y3="1.820977"
                                 z3="0.016693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.145275"
                                 y3="-0.564771"
                                 z3="-0.033777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.237322"
                                 y3="3.571323"
                                 z3="1.051638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.269383"
                                 y3="3.60115"
                                 z3="-0.742976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.798196"
                                 y3="3.256605"
                                 z3="0.176323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.954730 0.000000 3.683976 2.324163 0.000000 2.687650 4.296114 2.694119 0.000000 4.060573 3.745873 2.948800 1.380137 0.000000 2.429331 5.744302 4.017180 1.448355 2.489029 0.000000 4.883805 2.400928 2.442444 2.466520 1.448710 3.816850 0.000000 1.263980 6.427780 4.328208 2.452996 3.775219 1.537181 4.903240 0.000000 2.415225 7.922152 5.819212 3.839688 5.069179 2.605811 6.305837 1.497990 0.000000 5.035127 4.865091 4.376086 2.449564 1.434014 2.913354 2.466385 4.426816 5.451726 0.000000 6.280967 2.744041 3.700374 3.751425 2.482693 4.971703 1.422351 6.203339 7.543961 2.819047 0.000000 6.384787 5.019290 5.160033 3.731913 2.471827 4.316580 2.834230 5.826817 6.843238 1.403231 2.430298 0.000000 6.932943 4.146967 4.903634 4.257402 2.877286 5.190400 2.467579 6.605769 7.791249 2.456885 1.403887 1.419462 0.000000 3.707434 8.701420 6.777412 4.428188 5.427894 2.997228 6.804823 2.561600 1.421843 5.435338 7.887242 6.746886 7.881778 0.000000 2.839955 8.754647 6.516172 4.957769 6.273587 3.897998 7.397792 2.505451 1.421704 6.797874 8.708699 8.198267 9.074767 2.452509 0.000000 4.645078 1.401339 1.268973 2.905559 2.530647 4.351770 1.472791 5.041432 6.532041 3.822144 2.510644 4.306945 3.808314 7.300759 7.406414 0.000000 4.871571 10.103042 8.138648 5.837390 6.826741 4.407694 8.212457 3.846771 2.456628 6.752721 9.274728 8.018002 9.208903 1.410531 2.827055 8.701816 0.000000 4.248049 10.147179 7.920927 6.247130 7.514945 5.062138 8.708325 3.808732 2.456483 7.889215 9.980747 9.270647 10.246610 2.829140 1.408348 8.788964 2.451213 0.000000 5.089856 10.758797 8.642108 6.619050 7.755089 5.269476 9.069131 4.334447 2.837214 7.872269 10.235567 9.193942 10.309036 2.447978 2.446197 9.366982 1.414932 1.416115 0.000000 6.305611 1.479237 2.694535 5.214958 4.960462 6.624214 3.751206 7.021819 8.510200 6.202766 4.223212 6.471214 5.625802 9.461218 9.144633 2.432289 10.830034 10.552978 11.325924 0.000000 3.146447 6.252752 4.682105 2.130656 2.838534 1.113663 4.205577 2.160912 2.842341 2.911569 5.214269 4.245973 5.250823 2.893072 4.180002 4.898500 4.233574 5.197310 5.221077 7.206867 0.000000 3.146662 6.249767 4.681757 2.130148 2.836392 1.113463 4.202915 2.161455 2.843544 2.909091 5.210847 4.242783 5.247189 2.894408 4.181136 4.896532 4.234789 5.198464 5.222239 7.204361 1.780053 0.000000 2.249322 3.893956 1.896606 1.035200 2.081620 2.143636 2.645458 2.533859 4.029292 3.375574 4.057085 4.550717 4.839176 4.896894 4.912261 2.511527 6.273726 6.284298 6.866464 4.565163 2.897933 2.898984 0.000000 4.940736 5.858960 5.072701 2.696626 2.192330 2.568616 3.464181 4.092783 4.864895 1.093928 3.912766 2.158768 3.439682 4.616508 6.267262 4.715627 5.863060 7.233127 7.063741 7.137294 2.365984 2.365287 3.725235 0.000000 6.996735 2.331270 3.959064 4.621802 3.460055 5.930064 2.159890 7.063077 8.457202 3.912266 1.093416 3.430658 2.175187 8.887944 9.556906 2.690212 10.285898 10.867223 11.198217 3.732955 6.214729 6.211260 4.747449 5.006074 0.000000 7.179856 6.085916 6.238063 4.608129 3.457280 4.945677 3.930662 6.482532 7.333516 2.160857 3.425824 1.096450 2.183283 7.030573 8.731701 5.403392 8.201207 9.697299 9.465065 7.547388 4.734155 4.731267 5.503331 2.469552 4.342712 0.000000 8.026329 4.772320 5.852299 5.351576 3.971469 6.258209 3.458544 7.690834 8.851317 3.447574 2.175170 2.189437 1.094188 8.880412 10.150526 4.684911 10.180452 11.303446 11.319632 6.221913 6.270892 6.266883 5.918414 4.339527 2.518007 2.522420 0.000000 4.063277 8.351909 6.630537 4.066098 4.843374 2.633027 6.275150 2.806622 2.193375 4.615380 7.227852 5.856602 7.071338 1.095252 3.452136 6.969521 2.165064 3.924285 3.433565 9.256642 2.350337 2.351797 4.737441 3.699643 8.271099 6.046431 8.025939 0.000000 2.479056 8.402892 6.099207 4.990460 6.362085 4.197943 7.325546 2.669162 2.165231 7.095876 8.699480 8.495166 9.228428 3.434439 1.095105 7.117122 3.921874 2.188814 3.448476 8.626373 4.622167 4.623134 4.716733 6.717669 9.458742 9.139563 10.319795 4.345508 0.000000 5.840270 10.782119 8.931452 6.486241 7.330408 5.037901 8.757799 4.733443 3.448396 7.048881 9.710700 8.214992 9.491516 2.175186 3.922335 9.387877 1.095281 3.443639 2.179484 11.604424 4.733960 4.735088 7.041046 6.066053 10.758287 8.252933 10.402722 2.488341 5.017142 0.000000 4.901045 10.855294 8.577076 7.131203 8.440550 6.031073 9.569850 4.678466 3.448140 8.899758 10.881768 10.290939 11.220637 3.924383 2.173634 9.530709 3.443641 1.095243 2.180873 11.142287 6.207511 6.208623 7.057653 8.284099 11.728309 10.752372 12.288811 5.019513 2.526681 4.348483 0.000000 6.161958 11.854315 9.734548 7.703573 8.817546 6.338406 10.147045 5.430054 3.932892 8.873044 11.293902 10.168028 11.321561 3.439944 3.438813 10.462087 2.179835 2.181913 1.095679 12.416005 6.242842 6.243954 7.962131 8.020515 12.268285 10.378602 12.315120 4.334721 4.357383 2.509547 2.512821 0.000000 6.043964 2.131769 2.670221 5.238478 5.158417 6.586296 4.093812 6.842329 8.302313 6.456793 4.726624 6.846812 6.108824 9.318233 8.848231 2.723977 10.658022 10.248129 11.079326 1.103132 7.310126 7.086830 4.501391 7.327246 4.348710 7.928054 6.765628 9.187726 8.275349 11.471626 10.788603 12.159314 0.000000 6.056317 2.131731 2.677688 5.246125 5.163279 6.595241 4.096481 6.853574 8.313950 6.460484 4.726045 6.848256 6.108262 9.328925 8.861028 2.727956 10.669220 10.261100 11.091618 1.103144 7.096655 7.316995 4.509578 7.331676 4.345669 7.929165 6.763687 9.197144 8.288702 11.482236 10.802114 12.171782 1.795148 0.000000 7.400412 2.054790 3.764266 6.188291 5.781832 7.619099 4.455644 8.090282 9.583100 6.918608 4.618623 6.997300 5.979707 10.500227 10.240093 3.313579 11.879330 11.648357 12.405685 1.099384 8.166990 8.162756 5.605828 7.912288 3.893729 8.035490 6.405597 10.250505 9.725548 12.629357 12.241636 13.497426 1.817017 1.816891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.474941"
                                 y3="-1.793045"
                                 z3="0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.470014"
                                 y3="-1.452007"
                                 z3="-0.002444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.2047"
                                 y3="-1.971668"
                                 z3="0.003978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.455271"
                                 y3="0.07718"
                                 z3="0.002723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.559129"
                                 y3="0.905597"
                                 z3="0.001654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.907032"
                                 y3="0.568973"
                                 z3="0.001601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.904542"
                                 y3="0.368363"
                                 z3="0.000351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.901476"
                                 y3="-0.603207"
                                 z3="0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.366675"
                                 y3="-0.291494"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.41226"
                                 y3="2.33207"
                                 z3="0.001332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.017193"
                                 y3="1.254415"
                                 z3="-0.001611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.531853"
                                 y3="3.177982"
                                 z3="-0.000458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.848725"
                                 y3="2.648157"
                                 z3="-0.002034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.867117"
                                 y3="1.039368"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.284314"
                                 y3="-1.377395"
                                 z3="-0.000718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.116486"
                                 y3="-1.089098"
                                 z3="0.000982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.257508"
                                 y3="1.276873"
                                 z3="-0.000819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.672335"
                                 y3="-1.138983"
                                 z3="-0.001738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.162824"
                                 y3="0.189475"
                                 z3="-0.001871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.731317"
                                 y3="-2.907982"
                                 z3="-0.002282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.119733"
                                 y3="1.20358"
                                 z3="0.891701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.117406"
                                 y3="1.204212"
                                 z3="-0.888351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.609011"
                                 y3="-0.946539"
                                 z3="0.004882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.41133"
                                 y3="2.773447"
                                 z3="0.003306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.017968"
                                 y3="0.813951"
                                 z3="-0.00255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.380382"
                                 y3="4.263919"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.717063"
                                 y3="3.313914"
                                 z3="-0.004066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.182295"
                                 y3="1.894118"
                                 z3="0.00115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.879792"
                                 y3="-2.395047"
                                 z3="-0.000699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.636566"
                                 y3="2.30447"
                                 z3="-0.00084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.372368"
                                 y3="-1.981308"
                                 z3="-0.002448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.2425"
                                 y3="0.37605"
                                 z3="-0.002724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.287949"
                                 y3="-3.378936"
                                 z3="-0.895885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.301278"
                                 y3="-3.376278"
                                 z3="0.899212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.827244"
                                 y3="-2.994741"
                                 z3="-0.010156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,13,12,14,15,11,10,6,9,7,5,8,16,4,1,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s5;s7;s10;s11s12;s9;s9;s2s3s7;s14;s15;s17s18;s2;s6;s6;s4;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6827367 0.1457285 0.1202787</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= 11325 NPrTT= 58435 LenC2= 9473 LenP2D= 30173.</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= 230 RedAO= T EigKep= 6.32D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35.</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">-897.655330580912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.752088346889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096757765978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.827571948672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075483601783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.330572541852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.496999406821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.952694517694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.622121975843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.984520919329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031826401635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.987782314058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003261394729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988123295858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340981800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988144117636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020821778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988149001430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004883795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221098867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072097436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221086887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221353345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221439009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221464759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221465635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221465811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.988221465814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-897.988221466</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">8.935760734613e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.877760392818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.694461260400e+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=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   939524096 MDV=   586480742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480742 LenY=   586427401</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=  26565 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523512 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=359036475.</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= 26565 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 6.78D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.40D+02 4.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.78D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.95D-04 2.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.36D-08 2.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.65D-12 2.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.37D-15 4.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 108 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 201.43 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">297.549 -2.980 224.805 -0.043 -0.026 81.940</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">519.537 -10.311 484.122 -0.163 -0.117 124.911</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">PT2482.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T09:02:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.79640 -18.76830 -18.74958 -14.00921 -10.01816 -10.00331 -9.95676 -9.95188 -9.94238 -9.93564 -9.93288 -9.93062 -9.92830 -9.92588 -9.92434 -9.91471 -9.91018 -9.90466 -9.90213 -9.89551 -0.99649 -0.96582 -0.91767 -0.86024 -0.79854 -0.76938 -0.71783 -0.69979 -0.69647 -0.68433 -0.65173 -0.63605 -0.58590 -0.57361 -0.56502 -0.53797 -0.52053 -0.50761 -0.48028 -0.47046 -0.45523 -0.44402 -0.43223 -0.42273 -0.41884 -0.41378 -0.41019 -0.40837 -0.39684 -0.39349 -0.38158 -0.37293 -0.36481 -0.36361 -0.35508 -0.35317 -0.33172 -0.32867 -0.32557 -0.31759 -0.31741 -0.30736 -0.29233 -0.26677 -0.24927 -0.24658 -0.24598 -0.22627 -0.22183 -0.21912 -0.17436</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.10720 -0.07345 -0.05764 -0.02041 -0.01767 0.01352 0.05072 0.06627 0.08552 0.09074 0.09278 0.10255 0.10815 0.11570 0.12026 0.12582 0.13306 0.13514 0.14655 0.15044 0.16236 0.16715 0.17557 0.17705 0.18086 0.18301 0.19124 0.20249 0.20760 0.21047 0.22078 0.23263 0.23464 0.24059 0.24471 0.25663 0.26460 0.26538 0.26854 0.27914 0.28192 0.28809 0.29293 0.30015 0.30450 0.30682 0.31421 0.31694 0.31940 0.32716 0.33144 0.35056 0.35258 0.35510 0.35891 0.36977 0.37274 0.37554 0.38072 0.38167 0.38515 0.39197 0.39935 0.40544 0.41399 0.41628 0.42021 0.42428 0.43585 0.44270 0.44516 0.46466 0.46879 0.47307 0.48042 0.48910 0.51181 0.51530 0.53854 0.54314 0.57096 0.58196 0.58900 0.60272 0.60738 0.61574 0.63152 0.63215 0.63896 0.65612 0.67707 0.69879 0.71336 0.71954 0.72182 0.74887 0.79134 0.79177 0.80125 0.83023 0.83639 0.84871 0.87299 0.88680 0.89734 0.90824 0.92145 0.93559 0.94432 0.95799 0.96482 0.97843 0.99893 1.01372 1.03505 1.04005 1.05246 1.07142 1.07857 1.08736 1.10564 1.12601 1.13772 1.15643 1.18183 1.18796 1.22571 1.26763 1.28207 1.28842 1.33603 1.36253 1.36921 1.46710 1.49154 1.56464 1.65987 1.70101 1.75238 22.27577 22.31713 22.48452 22.50857 22.51667 22.53439 22.57501 22.58208 22.60067 22.61851 22.66220 22.67172 22.67808 22.70635 22.75701 22.78276 31.55779 41.52042 41.53001 41.56826</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.210328 -0.291555 -0.304527 -0.434646 0.301028 -0.484644 0.064477 0.080113 0.299960 -0.344461 -0.310058 -0.229638 -0.263030 -0.331604 -0.342606 0.198261 -0.247618 -0.229475 -0.222380 -0.499844 0.244034 0.244328 0.417499 0.236967 0.269786 0.222218 0.229054 0.241207 0.280367 0.233138 0.236635 0.236323 0.241342 0.241126 0.228551</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N 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="20">-0.210328 -0.291555 -0.304527 -0.017148 0.301028 0.003718 0.064477 0.080113 0.299960 -0.107494 -0.040272 -0.007419 -0.033977 -0.090397 -0.062239 0.198261 -0.014480 0.007161 0.013943 0.211175</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14214504e+00 1.02349943e+00 -1.24557950e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97549370e+02 -2.97959204e+00 2.24804590e+02 -4.31102124e-02 -2.63482390e-02 8.19397184e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6939 -0.0007 -0.0002 0.0006 3.7940 6.2458 25.6790 31.2552 47.2866</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">25.6789 31.2542 47.2748 62.1708 76.1545 92.6843 118.9487 122.9177 144.0823 169.1963 192.9882 198.3224 200.7007 270.8158 284.8871 332.1724 365.6638 398.7275 407.8323 420.0576 439.0297 468.7670 526.1821 543.2061 583.5141 584.1881 612.9514 642.2394 665.8860 677.8230 694.2507 754.6514 755.5687 761.6928 770.8997 788.3063 827.8572 848.6324 855.7678 867.5198 924.3849 935.3154 960.5879 982.3095 982.5421 989.6595 990.1551 994.0673 1013.4845 1027.7207 1043.9533 1049.4154 1087.4622 1114.2093 1117.4382 1146.7889 1163.0511 1174.5824 1175.4175 1192.2266 1221.8882 1232.3607 1236.7897 1273.2742 1314.6692 1322.4798 1347.8173 1387.9281 1390.2564 1423.0397 1428.9350 1437.5263 1449.1346 1450.1358 1464.1543 1465.1552 1484.4145 1518.1549 1571.2982 1578.6313 1584.5304 1603.2392 1615.3371 1634.2263 2914.1187 2947.9281 3002.0617 3102.4731 3127.0966 3130.7379 3139.3426 3143.6412 3150.0329 3152.2554 3159.8919 3162.4892 3170.8680 3179.4653 3323.5380</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.6881 3.9807 5.3334 4.8959 3.3488 1.3795 5.1724 3.2836 4.6119 4.3795 4.4396 2.8557 6.3668 4.4268 6.8022 4.4688 7.4481 2.7911 8.2854 3.3102 3.5179 6.6395 3.1331 5.3558 6.2517 2.5660 6.4398 6.4989 6.5649 4.3790 1.7882 5.9583 2.4232 1.6387 1.7056 5.7954 1.1688 1.5410 1.2545 4.6727 7.8457 1.3868 1.3680 5.0786 1.3452 1.4374 6.2667 1.8282 1.3987 2.0587 3.3700 3.0367 1.5916 1.2601 2.5453 1.4769 2.2883 1.0744 1.0782 1.1460 1.0756 1.8067 2.8754 2.1076 1.6134 1.4319 1.9803 7.1458 4.4492 1.7187 1.5282 2.2244 2.6278 1.0506 1.2461 1.0537 1.9217 3.4498 6.5058 7.3101 3.8491 6.1888 6.8264 6.8346 1.0576 1.0988 1.0295 1.1043 1.0863 1.0851 1.0881 1.1047 1.0924 1.0893 1.0962 1.0945 1.1014 1.0979 1.0792</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0022 0.0023 0.0070 0.0111 0.0114 0.0070 0.0431 0.0292 0.0564 0.0739 0.0974 0.0662 0.1511 0.1913 0.3253 0.2905 0.5868 0.2614 0.8119 0.3441 0.3995 0.8596 0.5111 0.9311 1.2542 0.5160 1.4255 1.5794 1.7151 1.1854 0.5078 1.9992 0.8151 0.5602 0.5972 2.1219 0.4719 0.6539 0.5413 2.0720 3.9499 0.7148 0.7437 2.8873 0.7651 0.8295 3.6199 1.0644 0.8465 1.2811 2.1639 1.9704 1.1089 0.9217 1.8726 1.1444 1.8238 0.8733 0.8777 0.9598 0.9462 1.6166 2.5914 2.0132 1.6429 1.4755 2.1196 8.1103 5.0667 2.0506 1.8384 2.7082 3.2514 1.3017 1.5739 1.3327 2.4948 4.6846 9.4639 10.7333 5.6939 9.3724 10.4946 10.7544 5.2915 5.6260 5.4665 6.2626 6.2588 6.2666 6.3180 6.4320 6.3866 6.3775 6.4491 6.4494 6.5248 6.5393 7.0237</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">1.6022 0.0112 0.9082 0.0230 2.8525 1.9601 0.1139 0.5414 3.5652 5.3351 0.1040 3.4073 0.5290 1.9878 36.9297 27.5030 0.8293 0.0446 5.9800 1.7271 0.0007 6.6907 13.8752 16.0292 3.2286 5.5620 0.4082 8.2678 7.4119 15.9100 52.1306 6.0854 34.2885 108.2355 14.3380 5.3112 90.5367 0.0526 0.6998 1.7972 3.5181 2.6078 1.3730 91.6953 0.2179 0.3800 13.4721 0.2742 0.3740 1.3184 70.5945 122.7201 13.4608 0.1110 68.4126 94.3585 19.0601 7.7534 0.4771 16.4054 1.8326 92.5167 433.0166 172.8654 12.6562 8.6360 63.1239 9.0055 2.7869 34.4717 2.9822 20.3650 10.5329 13.2636 58.4501 18.7588 9.2192 322.8812 259.3190 55.9598 96.5743 23.5290 40.0252 272.7285 128.1314 21.1666 47.8730 28.4155 9.0753 0.9725 5.4213 19.8879 19.9704 20.5553 16.8780 21.7715 22.7078 12.3155 122.2307</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 7 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</array>
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                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a18 a31" order="S"/>
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                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-11-15(18)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
